benzene;3H-1-benzofuran-2-one;2H-benzotriazole;2,2-dimethyl-1,3-benzodioxole;2,3-dimethyl-1-benzofuran;2,3-dimethyl-1-benzothiophene;3,4-dimethylchromen-2-one;ethane;1,1,2,2,3,3-hexamethylindene;methane;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;3-methyl-1,2-benzoxazole;3-methyl-1H-isoindole;naphthalene;2,2,3,3-tetramethyl-1,4-benzodioxine;2,2,3,3-tetramethyl-1-benzofuran

C187H299N7O12S2 — CID 158773628

IUPACbenzene;3H-1-benzofuran-2-one;2H-benzotriazole;2,2-dimethyl-1,3-benzodioxole;2,3-dimethyl-1-benzofuran;2,3-dimethyl-1-benzothiophene;3,4-dimethylchromen-2-one;ethane;1,1,2,2,3,3-hexamethylindene;methane;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;3-methyl-1,2-benzoxazole;3-methyl-1H-isoindole;naphthalene;2,2,3,3-tetramethyl-1,4-benzodioxine;2,2,3,3-tetramethyl-1-benzofuran
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC1(C)Oc2ccccc2C1(C)C.CC1(C)Oc2ccccc2O1.CC1(C)Oc2ccccc2OC1(C)C.CC1(C)c2ccccc2C(C)(C)C1(C)C.CC1=NCc2ccccc21.Cc1c(C)c2ccccc2oc1=O.Cc1nc2ccccc2o1.Cc1nc2ccccc2s1.Cc1noc2ccccc12.Cc1oc2ccccc2c1C.Cc1sc2ccccc2c1C.O=C1Cc2ccccc2O1.c1ccc2ccccc2c1.c1ccc2n[nH]nc2c1.c1ccccc1
InChIInChI=1S/C15H22.C12H16O2.C12H16O.C11H10O2.C10H10O.C10H10S.C10H8.C9H9N.C9H10O2.2C8H7NO.C8H7NS.C8H6O2.C6H5N3.C6H6.15C2H6.15CH4/c1-13(2)11-9-7-8-10-12(11)14(3,4)15(13,5)6;1-11(2)12(3,4)14-10-8-6-5-7-9(10)13-11;1-11(2)9-7-5-6-8-10(9)13-12(11,3)4;1-7-8(2)11(12)13-10-6-4-3-5-9(7)10;2*1-7-8(2)11-10-6-4-3-5-9(7)10;1-2-6-10-8-4-3-7-9(10)5-1;1-7-9-5-3-2-4-8(9)6-10-7;1-9(2)10-7-5-3-4-6-8(7)11-9;1-6-9-7-4-2-3-5-8(7)10-6;1-6-7-4-2-3-5-8(7)10-9-6;1-6-9-7-4-2-3-5-8(7)10-6;9-8-5-6-3-1-2-4-7(6)10-8;1-2-4-6-5(3-1)7-9-8-6;1-2-4-6-5-3-1;15*1-2;;;;;;;;;;;;;;;/h7-10H,1-6H3;5-8H,1-4H3;5-8H,1-4H3;3-6H,1-2H3;2*3-6H,1-2H3;1-8H;2-5H,6H2,1H3;3-6H,1-2H3;3*2-5H,1H3;1-4H,5H2;1-4H,(H,7,8,9);1-6H;15*1-2H3;15*1H4
InChIKeyIQEQAKGFZCKAOZ-UHFFFAOYSA-N
MW2901.62 g/mol
LogP62.06
Rot. Bonds

About benzene;3H-1-benzofuran-2-one;2H-benzotriazole;2,2-dimethyl-1,3-benzodioxole;2,3-dimethyl-1-benzofuran;2,3-dimethyl-1-benzothiophene;3,4-dimethylchromen-2-one;ethane;1,1,2,2,3,3-hexamethylindene;methane;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;3-methyl-1,2-benzoxazole;3-methyl-1H-isoindole;naphthalene;2,2,3,3-tetramethyl-1,4-benzodioxine;2,2,3,3-tetramethyl-1-benzofuran

benzene;3H-1-benzofuran-2-one;2H-benzotriazole;2,2-dimethyl-1,3-benzodioxole;2,3-dimethyl-1-benzofuran;2,3-dimethyl-1-benzothiophene;3,4-dimethylchromen-2-one;ethane;1,1,2,2,3,3-hexamethylindene;methane;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;3-methyl-1,2-benzoxazole;3-methyl-1H-isoindole;naphthalene;2,2,3,3-tetramethyl-1,4-benzodioxine;2,2,3,3-tetramethyl-1-benzofuran (PubChem CID 158773628) has the molecular formula C187H299N7O12S2 and a molecular weight of 2901.62 g/mol. Its IUPAC name is benzene;3H-1-benzofuran-2-one;2H-benzotriazole;2,2-dimethyl-1,3-benzodioxole;2,3-dimethyl-1-benzofuran;2,3-dimethyl-1-benzothiophene;3,4-dimethylchromen-2-one;ethane;1,1,2,2,3,3-hexamethylindene;methane;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;3-methyl-1,2-benzoxazole;3-methyl-1H-isoindole;naphthalene;2,2,3,3-tetramethyl-1,4-benzodioxine;2,2,3,3-tetramethyl-1-benzofuran.

Molecular Properties

Compound Namebenzene;3H-1-benzofuran-2-one;2H-benzotriazole;2,2-dimethyl-1,3-benzodioxole;2,3-dimethyl-1-benzofuran;2,3-dimethyl-1-benzothiophene;3,4-dimethylchromen-2-one;ethane;1,1,2,2,3,3-hexamethylindene;methane;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;3-methyl-1,2-benzoxazole;3-methyl-1H-isoindole;naphthalene;2,2,3,3-tetramethyl-1,4-benzodioxine;2,2,3,3-tetramethyl-1-benzofuran
PubChem CID158773628
Molecular FormulaC187H299N7O12S2
Molecular Weight2901.62 g/mol
Exact Mass2899.24
IUPAC Namebenzene;3H-1-benzofuran-2-one;2H-benzotriazole;2,2-dimethyl-1,3-benzodioxole;2,3-dimethyl-1-benzofuran;2,3-dimethyl-1-benzothiophene;3,4-dimethylchromen-2-one;ethane;1,1,2,2,3,3-hexamethylindene;methane;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;3-methyl-1,2-benzoxazole;3-methyl-1H-isoindole;naphthalene;2,2,3,3-tetramethyl-1,4-benzodioxine;2,2,3,3-tetramethyl-1-benzofuran
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC1(C)Oc2ccccc2C1(C)C.CC1(C)Oc2ccccc2O1.CC1(C)Oc2ccccc2OC1(C)C.CC1(C)c2ccccc2C(C)(C)C1(C)C.CC1=NCc2ccccc21.Cc1c(C)c2ccccc2oc1=O.Cc1nc2ccccc2o1.Cc1nc2ccccc2s1.Cc1noc2ccccc12.Cc1oc2ccccc2c1C.Cc1sc2ccccc2c1C.O=C1Cc2ccccc2O1.c1ccc2ccccc2c1.c1ccc2n[nH]nc2c1.c1ccccc1
InChIInChI=1S/C15H22.C12H16O2.C12H16O.C11H10O2.C10H10O.C10H10S.C10H8.C9H9N.C9H10O2.2C8H7NO.C8H7NS.C8H6O2.C6H5N3.C6H6.15C2H6.15CH4/c1-13(2)11-9-7-8-10-12(11)14(3,4)15(13,5)6;1-11(2)12(3,4)14-10-8-6-5-7-9(10)13-11;1-11(2)9-7-5-6-8-10(9)13-12(11,3)4;1-7-8(2)11(12)13-10-6-4-3-5-9(7)10;2*1-7-8(2)11-10-6-4-3-5-9(7)10;1-2-6-10-8-4-3-7-9(10)5-1;1-7-9-5-3-2-4-8(9)6-10-7;1-9(2)10-7-5-3-4-6-8(7)11-9;1-6-9-7-4-2-3-5-8(7)10-6;1-6-7-4-2-3-5-8(7)10-9-6;1-6-9-7-4-2-3-5-8(7)10-6;9-8-5-6-3-1-2-4-7(6)10-8;1-2-4-6-5(3-1)7-9-8-6;1-2-4-6-5-3-1;15*1-2;;;;;;;;;;;;;;;/h7-10H,1-6H3;5-8H,1-4H3;5-8H,1-4H3;3-6H,1-2H3;2*3-6H,1-2H3;1-8H;2-5H,6H2,1H3;3-6H,1-2H3;3*2-5H,1H3;1-4H,5H2;1-4H,(H,7,8,9);1-6H;15*1-2H3;15*1H4
InChIKeyIQEQAKGFZCKAOZ-UHFFFAOYSA-N
XLogP62.06
TPSA234.68 Ų
H-Bond Donors1
H-Bond Acceptors20
Rotatable Bonds
Heavy Atoms208
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002901.62
LogP ≤ 562.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze benzene;3H-1-benzofuran-2-one;2H-benzotriazole;2,2-dimethyl-1,3-benzodioxole;2,3-dimethyl-1-benzofuran;2,3-dimethyl-1-benzothiophene;3,4-dimethylchromen-2-one;ethane;1,1,2,2,3,3-hexamethylindene;methane;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;3-methyl-1,2-benzoxazole;3-methyl-1H-isoindole;naphthalene;2,2,3,3-tetramethyl-1,4-benzodioxine;2,2,3,3-tetramethyl-1-benzofuran with MolForge

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Related Compounds

benzene;3H-1-benzofuran-2-one;2H-benzotriazole;2,2-dimethyl-1,3-benzodioxole;2,3-dimethyl-1-benzofuran;2,3-dimethyl-1-benzothiophene;3,4-dimethylchromen-2-one;ethane;1,1,2,2,3,3-hexamethylindene;methane;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;3-methyl-1,2-benzoxazole;3-methyl-1H-isoindole;naphthalene;2,2,3,3-tetramethyl-1,4-benzodioxine;2,2,3,3-tetramethyl-1-benzofuran
CID 157236388
benzene;3H-1-benzofuran-2-one;2H-benzotriazole;2,2-dimethyl-1,3-benzodioxole;2,3-dimethyl-1-benzofuran;2,3-dimethyl-1-benzothiophene;3,4-dimethylchromen-2-one;ethane;1,1,2,2,3,3-hexamethylindene;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;3-methyl-1,2-benzoxazole;3-methyl-1H-isoindole;naphthalene;2,2,3,3-tetramethyl-1,4-benzodioxine;2,2,3,3-tetramethyl-1-benzofuran
CID 157678664
1,3-benzodioxole;1-benzofuran;2-benzofuran;2,1,3-benzothiadiazole;1,3-benzothiazole;1-benzothiophene;2,1,3-benzoxadiazole;1,3-benzoxazole;2H-chromene;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-2H-chromene;3,4-dihydro-1H-isochromene
CID 158232979
6,7-diethyl-3,4-dimethylchromen-2-one;2,3-dimethyl-2,3-di(propan-2-yl)-1,4-benzodioxine;2,3-dimethyl-5,6-di(propan-2-yl)-1-benzothiophene;2,3-dimethyl-6,7-di(propan-2-yl)-1-benzothiophene;2,3-di(propan-2-yl)-1-benzothiophene;4,5-di(propan-2-yl)-2H-benzotriazole;5,6-di(propan-2-yl)-2H-benzotriazole;1,2-di(propan-2-yl)naphthalene;2,3-di(propan-2-yl)naphthalene;ethane;2-methyl-4,5-di(propan-2-yl)-1,3-benzothiazole;2-methyl-5,6-di(propan-2-yl)-1,3-benzothiazole;2-methyl-4,5-di(propan-2-yl)-1,3-benzoxazole;2-methyl-5,6-di(propan-2-yl)-1,3-benzoxazole;3-methyl-4,5-di(propan-2-yl)-1H-isoindole;2,2,3,3-tetramethyl-5,6-di(propan-2-yl)-1,4-benzodioxine;2,2,3,3-tetramethyl-6,7-di(propan-2-yl)-1,4-benzodioxine
CID 158395502
6,7-diethyl-3,4-dimethylchromen-2-one;2,2-dimethyl-4,5-di(propan-2-yl)-1,3-benzodioxole;2,2-dimethyl-5,6-di(propan-2-yl)-1,3-benzodioxole;1,2-di(propan-2-yl)benzene;2,3-di(propan-2-yl)-1-benzofuran;2,3-di(propan-2-yl)-1-benzothiophene;2,3-di(propan-2-yl)naphthalene;ethane;methane;2-methyl-5,6-di(propan-2-yl)-1,3-benzothiazole;2-methyl-5,6-di(propan-2-yl)-1,3-benzoxazole;3-methyl-4,5-di(propan-2-yl)-1,2-benzoxazole;3-methyl-5,6-di(propan-2-yl)-1,2-benzoxazole;3-methyl-4,5-di(propan-2-yl)-1H-isoindole;3-methyl-5,6-di(propan-2-yl)-1H-isoindole;2,2,3,3-tetramethyl-6,7-di(propan-2-yl)-1,4-benzodioxine
CID 158843130

Frequently Asked Questions

What is the IUPAC name of benzene;3H-1-benzofuran-2-one;2H-benzotriazole;2,2-dimethyl-1,3-benzodioxole;2,3-dimethyl-1-benzofuran;2,3-dimethyl-1-benzothiophene;3,4-dimethylchromen-2-one;ethane;1,1,2,2,3,3-hexamethylindene;methane;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;3-methyl-1,2-benzoxazole;3-methyl-1H-isoindole;naphthalene;2,2,3,3-tetramethyl-1,4-benzodioxine;2,2,3,3-tetramethyl-1-benzofuran?
The IUPAC name of benzene;3H-1-benzofuran-2-one;2H-benzotriazole;2,2-dimethyl-1,3-benzodioxole;2,3-dimethyl-1-benzofuran;2,3-dimethyl-1-benzothiophene;3,4-dimethylchromen-2-one;ethane;1,1,2,2,3,3-hexamethylindene;methane;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;3-methyl-1,2-benzoxazole;3-methyl-1H-isoindole;naphthalene;2,2,3,3-tetramethyl-1,4-benzodioxine;2,2,3,3-tetramethyl-1-benzofuran (CID 158773628) is benzene;3H-1-benzofuran-2-one;2H-benzotriazole;2,2-dimethyl-1,3-benzodioxole;2,3-dimethyl-1-benzofuran;2,3-dimethyl-1-benzothiophene;3,4-dimethylchromen-2-one;ethane;1,1,2,2,3,3-hexamethylindene;methane;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;3-methyl-1,2-benzoxazole;3-methyl-1H-isoindole;naphthalene;2,2,3,3-tetramethyl-1,4-benzodioxine;2,2,3,3-tetramethyl-1-benzofuran.
What is the SMILES notation for benzene;3H-1-benzofuran-2-one;2H-benzotriazole;2,2-dimethyl-1,3-benzodioxole;2,3-dimethyl-1-benzofuran;2,3-dimethyl-1-benzothiophene;3,4-dimethylchromen-2-one;ethane;1,1,2,2,3,3-hexamethylindene;methane;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;3-methyl-1,2-benzoxazole;3-methyl-1H-isoindole;naphthalene;2,2,3,3-tetramethyl-1,4-benzodioxine;2,2,3,3-tetramethyl-1-benzofuran?
The canonical SMILES for benzene;3H-1-benzofuran-2-one;2H-benzotriazole;2,2-dimethyl-1,3-benzodioxole;2,3-dimethyl-1-benzofuran;2,3-dimethyl-1-benzothiophene;3,4-dimethylchromen-2-one;ethane;1,1,2,2,3,3-hexamethylindene;methane;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;3-methyl-1,2-benzoxazole;3-methyl-1H-isoindole;naphthalene;2,2,3,3-tetramethyl-1,4-benzodioxine;2,2,3,3-tetramethyl-1-benzofuran is C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC1(C)Oc2ccccc2C1(C)C.CC1(C)Oc2ccccc2O1.CC1(C)Oc2ccccc2OC1(C)C.CC1(C)c2ccccc2C(C)(C)C1(C)C.CC1=NCc2ccccc21.Cc1c(C)c2ccccc2oc1=O.Cc1nc2ccccc2o1.Cc1nc2ccccc2s1.Cc1noc2ccccc12.Cc1oc2ccccc2c1C.Cc1sc2ccccc2c1C.O=C1Cc2ccccc2O1.c1ccc2ccccc2c1.c1ccc2n[nH]nc2c1.c1ccccc1.
What is the InChIKey of benzene;3H-1-benzofuran-2-one;2H-benzotriazole;2,2-dimethyl-1,3-benzodioxole;2,3-dimethyl-1-benzofuran;2,3-dimethyl-1-benzothiophene;3,4-dimethylchromen-2-one;ethane;1,1,2,2,3,3-hexamethylindene;methane;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;3-methyl-1,2-benzoxazole;3-methyl-1H-isoindole;naphthalene;2,2,3,3-tetramethyl-1,4-benzodioxine;2,2,3,3-tetramethyl-1-benzofuran?
The InChIKey is IQEQAKGFZCKAOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22.C12H16O2.C12H16O.C11H10O2.C10H10O.C10H10S.C10H8.C9H9N.C9H10O2.2C8H7NO.C8H7NS.C8H6O2.C6H5N3.C6H6.15C2H6.15CH4/c1-13(2)11-9-7-8-10-12(11)14(3,4)15(13,5)6;1-11(2)12(3,4)14-10-8-6-5-7-9(10)13-11;1-11(2)9-7-5-6-8-10(9)13-12(11,3)4;1-7-8(2)11(12)13-10-6-4-3-5-9(7)10;2*1-7-8(2)11-10-6-4-3-5-9(7)10;1-2-6-10-8-4-3-7-9(10)5-1;1-7-9-5-3-2-4-8(9)6-10-7;1-9(2)10-7-5-3-4-6-8(7)11-9;1-6-9-7-4-2-3-5-8(7)10-6;1-6-7-4-2-3-5-8(7)10-9-6;1-6-9-7-4-2-3-5-8(7)10-6;9-8-5-6-3-1-2-4-7(6)10-8;1-2-4-6-5(3-1)7-9-8-6;1-2-4-6-5-3-1;15*1-2;;;;;;;;;;;;;;;/h7-10H,1-6H3;5-8H,1-4H3;5-8H,1-4H3;3-6H,1-2H3;2*3-6H,1-2H3;1-8H;2-5H,6H2,1H3;3-6H,1-2H3;3*2-5H,1H3;1-4H,5H2;1-4H,(H,7,8,9);1-6H;15*1-2H3;15*1H4.
What are the key properties of benzene;3H-1-benzofuran-2-one;2H-benzotriazole;2,2-dimethyl-1,3-benzodioxole;2,3-dimethyl-1-benzofuran;2,3-dimethyl-1-benzothiophene;3,4-dimethylchromen-2-one;ethane;1,1,2,2,3,3-hexamethylindene;methane;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;3-methyl-1,2-benzoxazole;3-methyl-1H-isoindole;naphthalene;2,2,3,3-tetramethyl-1,4-benzodioxine;2,2,3,3-tetramethyl-1-benzofuran?
benzene;3H-1-benzofuran-2-one;2H-benzotriazole;2,2-dimethyl-1,3-benzodioxole;2,3-dimethyl-1-benzofuran;2,3-dimethyl-1-benzothiophene;3,4-dimethylchromen-2-one;ethane;1,1,2,2,3,3-hexamethylindene;methane;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;3-methyl-1,2-benzoxazole;3-methyl-1H-isoindole;naphthalene;2,2,3,3-tetramethyl-1,4-benzodioxine;2,2,3,3-tetramethyl-1-benzofuran has a molecular weight of 2901.62 g/mol, XLogP of 62.06, 0 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;3H-1-benzofuran-2-one;2H-benzotriazole;2,2-dimethyl-1,3-benzodioxole;2,3-dimethyl-1-benzofuran;2,3-dimethyl-1-benzothiophene;3,4-dimethylchromen-2-one;ethane;1,1,2,2,3,3-hexamethylindene;methane;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;3-methyl-1,2-benzoxazole;3-methyl-1H-isoindole;naphthalene;2,2,3,3-tetramethyl-1,4-benzodioxine;2,2,3,3-tetramethyl-1-benzofuran is sourced from PubChem (CID 158773628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).