3H-1-benzofuran-2-one;chromen-2-one;bis(2,3-dihydro-1-benzofuran);2,3-dihydro-1H-indene;2,3-dihydroinden-1-one;2,3-dihydro-1H-indole;1,3-dihydroindol-2-one;bis(3,4-dihydro-1H-quinolin-2-one);ethane;isoindole-1,3-dione;bis(1,2,3,4-tetrahydronaphthalene);bis(1,2,3,4-tetrahydroquinoline)

C161H221N7O12 — CID 167636985

IUPAC3H-1-benzofuran-2-one;chromen-2-one;bis(2,3-dihydro-1-benzofuran);2,3-dihydro-1H-indene;2,3-dihydroinden-1-one;2,3-dihydro-1H-indole;1,3-dihydroindol-2-one;bis(3,4-dihydro-1H-quinolin-2-one);ethane;isoindole-1,3-dione;bis(1,2,3,4-tetrahydronaphthalene);bis(1,2,3,4-tetrahydroquinoline)
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.O=C1CCc2ccccc21.O=C1CCc2ccccc2N1.O=C1CCc2ccccc2N1.O=C1Cc2ccccc2N1.O=C1Cc2ccccc2O1.O=C1NC(=O)c2ccccc21.O=c1ccc2ccccc2o1.c1ccc2c(c1)CCC2.c1ccc2c(c1)CCCC2.c1ccc2c(c1)CCCC2.c1ccc2c(c1)CCCN2.c1ccc2c(c1)CCCN2.c1ccc2c(c1)CCN2.c1ccc2c(c1)CCO2.c1ccc2c(c1)CCO2
InChIInChI=1S/2C10H12.2C9H9NO.2C9H11N.C9H6O2.C9H8O.C9H10.C8H5NO2.C8H7NO.C8H9N.C8H6O2.2C8H8O.15C2H6/c2*1-2-6-10-8-4-3-7-9(10)5-1;2*11-9-6-5-7-3-1-2-4-8(7)10-9;2*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;10-9-6-5-7-3-1-2-4-8(7)9;1-2-5-9-7-3-6-8(9)4-1;10-7-5-3-1-2-4-6(5)8(11)9-7;10-8-5-6-3-1-2-4-7(6)9-8;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;15*1-2/h2*1-2,5-6H,3-4,7-8H2;2*1-4H,5-6H2,(H,10,11);2*1-2,4,6,10H,3,5,7H2;1-6H;1-4H,5-6H2;1-2,4-5H,3,6-7H2;1-4H,(H,9,10,11);1-4H,5H2,(H,9,10);1-4,9H,5-6H2;1-4H,5H2;2*1-4H,5-6H2;15*1-2H3
InChIKeyOPQDEHFYWZAGCY-UHFFFAOYSA-N
MW2446.58 g/mol
LogP41.34
Rot. Bonds

About 3H-1-benzofuran-2-one;chromen-2-one;bis(2,3-dihydro-1-benzofuran);2,3-dihydro-1H-indene;2,3-dihydroinden-1-one;2,3-dihydro-1H-indole;1,3-dihydroindol-2-one;bis(3,4-dihydro-1H-quinolin-2-one);ethane;isoindole-1,3-dione;bis(1,2,3,4-tetrahydronaphthalene);bis(1,2,3,4-tetrahydroquinoline)

3H-1-benzofuran-2-one;chromen-2-one;bis(2,3-dihydro-1-benzofuran);2,3-dihydro-1H-indene;2,3-dihydroinden-1-one;2,3-dihydro-1H-indole;1,3-dihydroindol-2-one;bis(3,4-dihydro-1H-quinolin-2-one);ethane;isoindole-1,3-dione;bis(1,2,3,4-tetrahydronaphthalene);bis(1,2,3,4-tetrahydroquinoline) (PubChem CID 167636985) has the molecular formula C161H221N7O12 and a molecular weight of 2446.58 g/mol. Its IUPAC name is 3H-1-benzofuran-2-one;chromen-2-one;bis(2,3-dihydro-1-benzofuran);2,3-dihydro-1H-indene;2,3-dihydroinden-1-one;2,3-dihydro-1H-indole;1,3-dihydroindol-2-one;bis(3,4-dihydro-1H-quinolin-2-one);ethane;isoindole-1,3-dione;bis(1,2,3,4-tetrahydronaphthalene);bis(1,2,3,4-tetrahydroquinoline).

Molecular Properties

Compound Name3H-1-benzofuran-2-one;chromen-2-one;bis(2,3-dihydro-1-benzofuran);2,3-dihydro-1H-indene;2,3-dihydroinden-1-one;2,3-dihydro-1H-indole;1,3-dihydroindol-2-one;bis(3,4-dihydro-1H-quinolin-2-one);ethane;isoindole-1,3-dione;bis(1,2,3,4-tetrahydronaphthalene);bis(1,2,3,4-tetrahydroquinoline)
PubChem CID167636985
Molecular FormulaC161H221N7O12
Molecular Weight2446.58 g/mol
Exact Mass2444.69
IUPAC Name3H-1-benzofuran-2-one;chromen-2-one;bis(2,3-dihydro-1-benzofuran);2,3-dihydro-1H-indene;2,3-dihydroinden-1-one;2,3-dihydro-1H-indole;1,3-dihydroindol-2-one;bis(3,4-dihydro-1H-quinolin-2-one);ethane;isoindole-1,3-dione;bis(1,2,3,4-tetrahydronaphthalene);bis(1,2,3,4-tetrahydroquinoline)
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.O=C1CCc2ccccc21.O=C1CCc2ccccc2N1.O=C1CCc2ccccc2N1.O=C1Cc2ccccc2N1.O=C1Cc2ccccc2O1.O=C1NC(=O)c2ccccc21.O=c1ccc2ccccc2o1.c1ccc2c(c1)CCC2.c1ccc2c(c1)CCCC2.c1ccc2c(c1)CCCC2.c1ccc2c(c1)CCCN2.c1ccc2c(c1)CCCN2.c1ccc2c(c1)CCN2.c1ccc2c(c1)CCO2.c1ccc2c(c1)CCO2
InChIInChI=1S/2C10H12.2C9H9NO.2C9H11N.C9H6O2.C9H8O.C9H10.C8H5NO2.C8H7NO.C8H9N.C8H6O2.2C8H8O.15C2H6/c2*1-2-6-10-8-4-3-7-9(10)5-1;2*11-9-6-5-7-3-1-2-4-8(7)10-9;2*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;10-9-6-5-7-3-1-2-4-8(7)9;1-2-5-9-7-3-6-8(9)4-1;10-7-5-3-1-2-4-6(5)8(11)9-7;10-8-5-6-3-1-2-4-7(6)9-8;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;15*1-2/h2*1-2,5-6H,3-4,7-8H2;2*1-4H,5-6H2,(H,10,11);2*1-2,4,6,10H,3,5,7H2;1-6H;1-4H,5-6H2;1-2,4-5H,3,6-7H2;1-4H,(H,9,10,11);1-4H,5H2,(H,9,10);1-4,9H,5-6H2;1-4H,5H2;2*1-4H,5-6H2;15*1-2H3
InChIKeyOPQDEHFYWZAGCY-UHFFFAOYSA-N
XLogP41.34
TPSA261.60 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds
Heavy Atoms180
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002446.58
LogP ≤ 541.34
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3H-1-benzofuran-2-one;chromen-2-one;bis(2,3-dihydro-1-benzofuran);2,3-dihydro-1H-indene;2,3-dihydroinden-1-one;2,3-dihydro-1H-indole;1,3-dihydroindol-2-one;bis(3,4-dihydro-1H-quinolin-2-one);ethane;isoindole-1,3-dione;bis(1,2,3,4-tetrahydronaphthalene);bis(1,2,3,4-tetrahydroquinoline)?
The IUPAC name of 3H-1-benzofuran-2-one;chromen-2-one;bis(2,3-dihydro-1-benzofuran);2,3-dihydro-1H-indene;2,3-dihydroinden-1-one;2,3-dihydro-1H-indole;1,3-dihydroindol-2-one;bis(3,4-dihydro-1H-quinolin-2-one);ethane;isoindole-1,3-dione;bis(1,2,3,4-tetrahydronaphthalene);bis(1,2,3,4-tetrahydroquinoline) (CID 167636985) is 3H-1-benzofuran-2-one;chromen-2-one;bis(2,3-dihydro-1-benzofuran);2,3-dihydro-1H-indene;2,3-dihydroinden-1-one;2,3-dihydro-1H-indole;1,3-dihydroindol-2-one;bis(3,4-dihydro-1H-quinolin-2-one);ethane;isoindole-1,3-dione;bis(1,2,3,4-tetrahydronaphthalene);bis(1,2,3,4-tetrahydroquinoline).
What is the SMILES notation for 3H-1-benzofuran-2-one;chromen-2-one;bis(2,3-dihydro-1-benzofuran);2,3-dihydro-1H-indene;2,3-dihydroinden-1-one;2,3-dihydro-1H-indole;1,3-dihydroindol-2-one;bis(3,4-dihydro-1H-quinolin-2-one);ethane;isoindole-1,3-dione;bis(1,2,3,4-tetrahydronaphthalene);bis(1,2,3,4-tetrahydroquinoline)?
The canonical SMILES for 3H-1-benzofuran-2-one;chromen-2-one;bis(2,3-dihydro-1-benzofuran);2,3-dihydro-1H-indene;2,3-dihydroinden-1-one;2,3-dihydro-1H-indole;1,3-dihydroindol-2-one;bis(3,4-dihydro-1H-quinolin-2-one);ethane;isoindole-1,3-dione;bis(1,2,3,4-tetrahydronaphthalene);bis(1,2,3,4-tetrahydroquinoline) is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.O=C1CCc2ccccc21.O=C1CCc2ccccc2N1.O=C1CCc2ccccc2N1.O=C1Cc2ccccc2N1.O=C1Cc2ccccc2O1.O=C1NC(=O)c2ccccc21.O=c1ccc2ccccc2o1.c1ccc2c(c1)CCC2.c1ccc2c(c1)CCCC2.c1ccc2c(c1)CCCC2.c1ccc2c(c1)CCCN2.c1ccc2c(c1)CCCN2.c1ccc2c(c1)CCN2.c1ccc2c(c1)CCO2.c1ccc2c(c1)CCO2.
What is the InChIKey of 3H-1-benzofuran-2-one;chromen-2-one;bis(2,3-dihydro-1-benzofuran);2,3-dihydro-1H-indene;2,3-dihydroinden-1-one;2,3-dihydro-1H-indole;1,3-dihydroindol-2-one;bis(3,4-dihydro-1H-quinolin-2-one);ethane;isoindole-1,3-dione;bis(1,2,3,4-tetrahydronaphthalene);bis(1,2,3,4-tetrahydroquinoline)?
The InChIKey is OPQDEHFYWZAGCY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H12.2C9H9NO.2C9H11N.C9H6O2.C9H8O.C9H10.C8H5NO2.C8H7NO.C8H9N.C8H6O2.2C8H8O.15C2H6/c2*1-2-6-10-8-4-3-7-9(10)5-1;2*11-9-6-5-7-3-1-2-4-8(7)10-9;2*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;10-9-6-5-7-3-1-2-4-8(7)9;1-2-5-9-7-3-6-8(9)4-1;10-7-5-3-1-2-4-6(5)8(11)9-7;10-8-5-6-3-1-2-4-7(6)9-8;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;15*1-2/h2*1-2,5-6H,3-4,7-8H2;2*1-4H,5-6H2,(H,10,11);2*1-2,4,6,10H,3,5,7H2;1-6H;1-4H,5-6H2;1-2,4-5H,3,6-7H2;1-4H,(H,9,10,11);1-4H,5H2,(H,9,10);1-4,9H,5-6H2;1-4H,5H2;2*1-4H,5-6H2;15*1-2H3.
What are the key properties of 3H-1-benzofuran-2-one;chromen-2-one;bis(2,3-dihydro-1-benzofuran);2,3-dihydro-1H-indene;2,3-dihydroinden-1-one;2,3-dihydro-1H-indole;1,3-dihydroindol-2-one;bis(3,4-dihydro-1H-quinolin-2-one);ethane;isoindole-1,3-dione;bis(1,2,3,4-tetrahydronaphthalene);bis(1,2,3,4-tetrahydroquinoline)?
3H-1-benzofuran-2-one;chromen-2-one;bis(2,3-dihydro-1-benzofuran);2,3-dihydro-1H-indene;2,3-dihydroinden-1-one;2,3-dihydro-1H-indole;1,3-dihydroindol-2-one;bis(3,4-dihydro-1H-quinolin-2-one);ethane;isoindole-1,3-dione;bis(1,2,3,4-tetrahydronaphthalene);bis(1,2,3,4-tetrahydroquinoline) has a molecular weight of 2446.58 g/mol, XLogP of 41.34, 0 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-1-benzofuran-2-one;chromen-2-one;bis(2,3-dihydro-1-benzofuran);2,3-dihydro-1H-indene;2,3-dihydroinden-1-one;2,3-dihydro-1H-indole;1,3-dihydroindol-2-one;bis(3,4-dihydro-1H-quinolin-2-one);ethane;isoindole-1,3-dione;bis(1,2,3,4-tetrahydronaphthalene);bis(1,2,3,4-tetrahydroquinoline) is sourced from PubChem (CID 167636985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).