3H-1-benzofuran-2-one;1,3-benzothiazole;1,3-benzoxazole;chromen-2-one;bis(2,3-dihydro-1-benzofuran);2,3-dihydro-1H-indene;1,3-dihydroinden-2-one;1H-indene;3H-indole;1H-isoindole;tridecakis(2-methylpropane);quinoline;1,2,3,4-tetrahydronaphthalene

C161H227N5O8S — CID 158105702

IUPAC3H-1-benzofuran-2-one;1,3-benzothiazole;1,3-benzoxazole;chromen-2-one;bis(2,3-dihydro-1-benzofuran);2,3-dihydro-1H-indene;1,3-dihydroinden-2-one;1H-indene;3H-indole;1H-isoindole;tridecakis(2-methylpropane);quinoline;1,2,3,4-tetrahydronaphthalene
SMILESC1=Cc2ccccc2C1.C1=NCc2ccccc21.C1=Nc2ccccc2C1.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.O=C1Cc2ccccc2C1.O=C1Cc2ccccc2O1.O=c1ccc2ccccc2o1.c1ccc2c(c1)CCC2.c1ccc2c(c1)CCCC2.c1ccc2c(c1)CCO2.c1ccc2c(c1)CCO2.c1ccc2ncccc2c1.c1ccc2ocnc2c1.c1ccc2scnc2c1
InChIInChI=1S/C10H12.C9H7N.C9H6O2.C9H8O.C9H10.C9H8.2C8H7N.C8H6O2.2C8H8O.C7H5NO.C7H5NS.13C4H10/c1-2-6-10-8-4-3-7-9(10)5-1;1-2-6-9-8(4-1)5-3-7-10-9;10-9-6-5-7-3-1-2-4-8(7)11-9;10-9-5-7-3-1-2-4-8(7)6-9;2*1-2-5-9-7-3-6-8(9)4-1;1-2-4-8-6-9-5-7(8)3-1;1-2-4-8-7(3-1)5-6-9-8;9-8-5-6-3-1-2-4-7(6)10-8;2*1-2-4-8-7(3-1)5-6-9-8;2*1-2-4-7-6(3-1)8-5-9-7;13*1-4(2)3/h1-2,5-6H,3-4,7-8H2;1-7H;1-6H;1-4H,5-6H2;1-2,4-5H,3,6-7H2;1-6H,7H2;1-5H,6H2;1-4,6H,5H2;1-4H,5H2;2*1-4H,5-6H2;2*1-5H;13*4H,1-3H3
InChIKeyFPULFXMJEAPPGE-UHFFFAOYSA-N
MW2392.68 g/mol
LogP46.07
Rot. Bonds

About 3H-1-benzofuran-2-one;1,3-benzothiazole;1,3-benzoxazole;chromen-2-one;bis(2,3-dihydro-1-benzofuran);2,3-dihydro-1H-indene;1,3-dihydroinden-2-one;1H-indene;3H-indole;1H-isoindole;tridecakis(2-methylpropane);quinoline;1,2,3,4-tetrahydronaphthalene

3H-1-benzofuran-2-one;1,3-benzothiazole;1,3-benzoxazole;chromen-2-one;bis(2,3-dihydro-1-benzofuran);2,3-dihydro-1H-indene;1,3-dihydroinden-2-one;1H-indene;3H-indole;1H-isoindole;tridecakis(2-methylpropane);quinoline;1,2,3,4-tetrahydronaphthalene (PubChem CID 158105702) has the molecular formula C161H227N5O8S and a molecular weight of 2392.68 g/mol. Its IUPAC name is 3H-1-benzofuran-2-one;1,3-benzothiazole;1,3-benzoxazole;chromen-2-one;bis(2,3-dihydro-1-benzofuran);2,3-dihydro-1H-indene;1,3-dihydroinden-2-one;1H-indene;3H-indole;1H-isoindole;tridecakis(2-methylpropane);quinoline;1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name3H-1-benzofuran-2-one;1,3-benzothiazole;1,3-benzoxazole;chromen-2-one;bis(2,3-dihydro-1-benzofuran);2,3-dihydro-1H-indene;1,3-dihydroinden-2-one;1H-indene;3H-indole;1H-isoindole;tridecakis(2-methylpropane);quinoline;1,2,3,4-tetrahydronaphthalene
PubChem CID158105702
Molecular FormulaC161H227N5O8S
Molecular Weight2392.68 g/mol
Exact Mass2390.72
IUPAC Name3H-1-benzofuran-2-one;1,3-benzothiazole;1,3-benzoxazole;chromen-2-one;bis(2,3-dihydro-1-benzofuran);2,3-dihydro-1H-indene;1,3-dihydroinden-2-one;1H-indene;3H-indole;1H-isoindole;tridecakis(2-methylpropane);quinoline;1,2,3,4-tetrahydronaphthalene
SMILESC1=Cc2ccccc2C1.C1=NCc2ccccc21.C1=Nc2ccccc2C1.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.O=C1Cc2ccccc2C1.O=C1Cc2ccccc2O1.O=c1ccc2ccccc2o1.c1ccc2c(c1)CCC2.c1ccc2c(c1)CCCC2.c1ccc2c(c1)CCO2.c1ccc2c(c1)CCO2.c1ccc2ncccc2c1.c1ccc2ocnc2c1.c1ccc2scnc2c1
InChIInChI=1S/C10H12.C9H7N.C9H6O2.C9H8O.C9H10.C9H8.2C8H7N.C8H6O2.2C8H8O.C7H5NO.C7H5NS.13C4H10/c1-2-6-10-8-4-3-7-9(10)5-1;1-2-6-9-8(4-1)5-3-7-10-9;10-9-6-5-7-3-1-2-4-8(7)11-9;10-9-5-7-3-1-2-4-8(7)6-9;2*1-2-5-9-7-3-6-8(9)4-1;1-2-4-8-6-9-5-7(8)3-1;1-2-4-8-7(3-1)5-6-9-8;9-8-5-6-3-1-2-4-7(6)10-8;2*1-2-4-8-7(3-1)5-6-9-8;2*1-2-4-7-6(3-1)8-5-9-7;13*1-4(2)3/h1-2,5-6H,3-4,7-8H2;1-7H;1-6H;1-4H,5-6H2;1-2,4-5H,3,6-7H2;1-6H,7H2;1-5H,6H2;1-4,6H,5H2;1-4H,5H2;2*1-4H,5-6H2;2*1-5H;13*4H,1-3H3
InChIKeyFPULFXMJEAPPGE-UHFFFAOYSA-N
XLogP46.07
TPSA168.57 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds
Heavy Atoms175
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002392.68
LogP ≤ 546.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 3H-1-benzofuran-2-one;1,3-benzothiazole;1,3-benzoxazole;chromen-2-one;bis(2,3-dihydro-1-benzofuran);2,3-dihydro-1H-indene;1,3-dihydroinden-2-one;1H-indene;3H-indole;1H-isoindole;tridecakis(2-methylpropane);quinoline;1,2,3,4-tetrahydronaphthalene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3H-1-benzofuran-2-one;1,3-benzothiazole;1,3-benzoxazole;chromen-2-one;bis(2,3-dihydro-1-benzofuran);2,3-dihydro-1H-indene;1,3-dihydroinden-2-one;1H-indene;3H-indole;1H-isoindole;tridecakis(2-methylpropane);quinoline;1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 3H-1-benzofuran-2-one;1,3-benzothiazole;1,3-benzoxazole;chromen-2-one;bis(2,3-dihydro-1-benzofuran);2,3-dihydro-1H-indene;1,3-dihydroinden-2-one;1H-indene;3H-indole;1H-isoindole;tridecakis(2-methylpropane);quinoline;1,2,3,4-tetrahydronaphthalene (CID 158105702) is 3H-1-benzofuran-2-one;1,3-benzothiazole;1,3-benzoxazole;chromen-2-one;bis(2,3-dihydro-1-benzofuran);2,3-dihydro-1H-indene;1,3-dihydroinden-2-one;1H-indene;3H-indole;1H-isoindole;tridecakis(2-methylpropane);quinoline;1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 3H-1-benzofuran-2-one;1,3-benzothiazole;1,3-benzoxazole;chromen-2-one;bis(2,3-dihydro-1-benzofuran);2,3-dihydro-1H-indene;1,3-dihydroinden-2-one;1H-indene;3H-indole;1H-isoindole;tridecakis(2-methylpropane);quinoline;1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 3H-1-benzofuran-2-one;1,3-benzothiazole;1,3-benzoxazole;chromen-2-one;bis(2,3-dihydro-1-benzofuran);2,3-dihydro-1H-indene;1,3-dihydroinden-2-one;1H-indene;3H-indole;1H-isoindole;tridecakis(2-methylpropane);quinoline;1,2,3,4-tetrahydronaphthalene is C1=Cc2ccccc2C1.C1=NCc2ccccc21.C1=Nc2ccccc2C1.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.O=C1Cc2ccccc2C1.O=C1Cc2ccccc2O1.O=c1ccc2ccccc2o1.c1ccc2c(c1)CCC2.c1ccc2c(c1)CCCC2.c1ccc2c(c1)CCO2.c1ccc2c(c1)CCO2.c1ccc2ncccc2c1.c1ccc2ocnc2c1.c1ccc2scnc2c1.
What is the InChIKey of 3H-1-benzofuran-2-one;1,3-benzothiazole;1,3-benzoxazole;chromen-2-one;bis(2,3-dihydro-1-benzofuran);2,3-dihydro-1H-indene;1,3-dihydroinden-2-one;1H-indene;3H-indole;1H-isoindole;tridecakis(2-methylpropane);quinoline;1,2,3,4-tetrahydronaphthalene?
The InChIKey is FPULFXMJEAPPGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12.C9H7N.C9H6O2.C9H8O.C9H10.C9H8.2C8H7N.C8H6O2.2C8H8O.C7H5NO.C7H5NS.13C4H10/c1-2-6-10-8-4-3-7-9(10)5-1;1-2-6-9-8(4-1)5-3-7-10-9;10-9-6-5-7-3-1-2-4-8(7)11-9;10-9-5-7-3-1-2-4-8(7)6-9;2*1-2-5-9-7-3-6-8(9)4-1;1-2-4-8-6-9-5-7(8)3-1;1-2-4-8-7(3-1)5-6-9-8;9-8-5-6-3-1-2-4-7(6)10-8;2*1-2-4-8-7(3-1)5-6-9-8;2*1-2-4-7-6(3-1)8-5-9-7;13*1-4(2)3/h1-2,5-6H,3-4,7-8H2;1-7H;1-6H;1-4H,5-6H2;1-2,4-5H,3,6-7H2;1-6H,7H2;1-5H,6H2;1-4,6H,5H2;1-4H,5H2;2*1-4H,5-6H2;2*1-5H;13*4H,1-3H3.
What are the key properties of 3H-1-benzofuran-2-one;1,3-benzothiazole;1,3-benzoxazole;chromen-2-one;bis(2,3-dihydro-1-benzofuran);2,3-dihydro-1H-indene;1,3-dihydroinden-2-one;1H-indene;3H-indole;1H-isoindole;tridecakis(2-methylpropane);quinoline;1,2,3,4-tetrahydronaphthalene?
3H-1-benzofuran-2-one;1,3-benzothiazole;1,3-benzoxazole;chromen-2-one;bis(2,3-dihydro-1-benzofuran);2,3-dihydro-1H-indene;1,3-dihydroinden-2-one;1H-indene;3H-indole;1H-isoindole;tridecakis(2-methylpropane);quinoline;1,2,3,4-tetrahydronaphthalene has a molecular weight of 2392.68 g/mol, XLogP of 46.07, 0 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-1-benzofuran-2-one;1,3-benzothiazole;1,3-benzoxazole;chromen-2-one;bis(2,3-dihydro-1-benzofuran);2,3-dihydro-1H-indene;1,3-dihydroinden-2-one;1H-indene;3H-indole;1H-isoindole;tridecakis(2-methylpropane);quinoline;1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 158105702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).