1,3-benzodioxole;1-benzofuran;chromen-4-one;3,4-dihydro-2H-1,5-benzodioxepine;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-1,4-benzoxazine;3,4-dihydro-2H-chromene;naphthalene;quinoline;1H-quinolin-4-one;thiochromen-4-one

C111H99N3O14S3 — CID 159638336

About 1,3-benzodioxole;1-benzofuran;chromen-4-one;3,4-dihydro-2H-1,5-benzodioxepine;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-1,4-benzoxazine;3,4-dihydro-2H-chromene;naphthalene;quinoline;1H-quinolin-4-one;thiochromen-4-one

1,3-benzodioxole;1-benzofuran;chromen-4-one;3,4-dihydro-2H-1,5-benzodioxepine;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-1,4-benzoxazine;3,4-dihydro-2H-chromene;naphthalene;quinoline;1H-quinolin-4-one;thiochromen-4-one (PubChem CID 159638336) has the molecular formula C111H99N3O14S3 and a molecular weight of 1795.22 g/mol. Its IUPAC name is 1,3-benzodioxole;1-benzofuran;chromen-4-one;3,4-dihydro-2H-1,5-benzodioxepine;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-1,4-benzoxazine;3,4-dihydro-2H-chromene;naphthalene;quinoline;1H-quinolin-4-one;thiochromen-4-one.

Molecular Properties

• Compound Name: 1,3-benzodioxole;1-benzofuran;chromen-4-one;3,4-dihydro-2H-1,5-benzodioxepine;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-1,4-benzoxazine;3,4-dihydro-2H-chromene;naphthalene;quinoline;1H-quinolin-4-one;thiochromen-4-one
• PubChem CID: 159638336
• Molecular Formula: C111H99N3O14S3
• Molecular Weight: 1795.22 g/mol
• Exact Mass: 1793.63
• IUPAC Name: 1,3-benzodioxole;1-benzofuran;chromen-4-one;3,4-dihydro-2H-1,5-benzodioxepine;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-1,4-benzoxazine;3,4-dihydro-2H-chromene;naphthalene;quinoline;1H-quinolin-4-one;thiochromen-4-one
• SMILES: O=c1cc[nH]c2ccccc12.O=c1ccoc2ccccc12.O=c1ccsc2ccccc12.c1ccc2c(c1)CCCO2.c1ccc2c(c1)CCO2.c1ccc2c(c1)NCCO2.c1ccc2c(c1)OCCCO2.c1ccc2c(c1)OCCO2.c1ccc2c(c1)OCO2.c1ccc2c(c1)SCCS2.c1ccc2ccccc2c1.c1ccc2ncccc2c1.c1ccc2occc2c1
• InChI: InChI=1S/C10H8.C9H7NO.C9H7N.C9H10O2.C9H6O2.C9H6OS.C9H10O.C8H9NO.C8H8O2.C8H8O.C8H6O.C8H8S2.C7H6O2/c1-2-6-10-8-4-3-7-9(10)5-1;11-9-5-6-10-8-4-2-1-3-7(8)9;1-2-6-9-8(4-1)5-3-7-10-9;1-2-5-9-8(4-1)10-6-3-7-11-9;2*10-8-5-6-11-9-4-2-1-3-7(8)9;1-2-6-9-8(4-1)5-3-7-10-9;2*1-2-4-8-7(3-1)9-5-6-10-8;2*1-2-4-8-7(3-1)5-6-9-8;1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-7-6(3-1)8-5-9-7/h1-8H;1-6H,(H,10,11);1-7H;1-2,4-5H,3,6-7H2;2*1-6H;1-2,4,6H,3,5,7H2;1-4,9H,5-6H2;1-4H,5-6H2;1-4H,5-6H2;1-6H;1-4H,5-6H2;1-4H,5H2
• InChIKey: MQAHEDAHRSLOBU-UHFFFAOYSA-N
• XLogP: 25.82
• TPSA: 201.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1795.22
LogP ≤ 5	25.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxole;1-benzofuran;chromen-4-one;3,4-dihydro-2H-1,5-benzodioxepine;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-1,4-benzoxazine;3,4-dihydro-2H-chromene;naphthalene;quinoline;1H-quinolin-4-one;thiochromen-4-one?

The IUPAC name of 1,3-benzodioxole;1-benzofuran;chromen-4-one;3,4-dihydro-2H-1,5-benzodioxepine;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-1,4-benzoxazine;3,4-dihydro-2H-chromene;naphthalene;quinoline;1H-quinolin-4-one;thiochromen-4-one (CID 159638336) is 1,3-benzodioxole;1-benzofuran;chromen-4-one;3,4-dihydro-2H-1,5-benzodioxepine;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-1,4-benzoxazine;3,4-dihydro-2H-chromene;naphthalene;quinoline;1H-quinolin-4-one;thiochromen-4-one.

What is the SMILES notation for 1,3-benzodioxole;1-benzofuran;chromen-4-one;3,4-dihydro-2H-1,5-benzodioxepine;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-1,4-benzoxazine;3,4-dihydro-2H-chromene;naphthalene;quinoline;1H-quinolin-4-one;thiochromen-4-one?

The canonical SMILES for 1,3-benzodioxole;1-benzofuran;chromen-4-one;3,4-dihydro-2H-1,5-benzodioxepine;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-1,4-benzoxazine;3,4-dihydro-2H-chromene;naphthalene;quinoline;1H-quinolin-4-one;thiochromen-4-one is O=c1cc[nH]c2ccccc12.O=c1ccoc2ccccc12.O=c1ccsc2ccccc12.c1ccc2c(c1)CCCO2.c1ccc2c(c1)CCO2.c1ccc2c(c1)NCCO2.c1ccc2c(c1)OCCCO2.c1ccc2c(c1)OCCO2.c1ccc2c(c1)OCO2.c1ccc2c(c1)SCCS2.c1ccc2ccccc2c1.c1ccc2ncccc2c1.c1ccc2occc2c1.

What is the InChIKey of 1,3-benzodioxole;1-benzofuran;chromen-4-one;3,4-dihydro-2H-1,5-benzodioxepine;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-1,4-benzoxazine;3,4-dihydro-2H-chromene;naphthalene;quinoline;1H-quinolin-4-one;thiochromen-4-one?

The InChIKey is MQAHEDAHRSLOBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8.C9H7NO.C9H7N.C9H10O2.C9H6O2.C9H6OS.C9H10O.C8H9NO.C8H8O2.C8H8O.C8H6O.C8H8S2.C7H6O2/c1-2-6-10-8-4-3-7-9(10)5-1;11-9-5-6-10-8-4-2-1-3-7(8)9;1-2-6-9-8(4-1)5-3-7-10-9;1-2-5-9-8(4-1)10-6-3-7-11-9;2*10-8-5-6-11-9-4-2-1-3-7(8)9;1-2-6-9-8(4-1)5-3-7-10-9;2*1-2-4-8-7(3-1)9-5-6-10-8;2*1-2-4-8-7(3-1)5-6-9-8;1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-7-6(3-1)8-5-9-7/h1-8H;1-6H,(H,10,11);1-7H;1-2,4-5H,3,6-7H2;2*1-6H;1-2,4,6H,3,5,7H2;1-4,9H,5-6H2;1-4H,5-6H2;1-4H,5-6H2;1-6H;1-4H,5-6H2;1-4H,5H2.

What are the key properties of 1,3-benzodioxole;1-benzofuran;chromen-4-one;3,4-dihydro-2H-1,5-benzodioxepine;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-1,4-benzoxazine;3,4-dihydro-2H-chromene;naphthalene;quinoline;1H-quinolin-4-one;thiochromen-4-one?

1,3-benzodioxole;1-benzofuran;chromen-4-one;3,4-dihydro-2H-1,5-benzodioxepine;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-1,4-benzoxazine;3,4-dihydro-2H-chromene;naphthalene;quinoline;1H-quinolin-4-one;thiochromen-4-one has a molecular weight of 1795.22 g/mol, XLogP of 25.82, 0 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-benzodioxole;1-benzofuran;chromen-4-one;3,4-dihydro-2H-1,5-benzodioxepine;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-1,4-benzoxazine;3,4-dihydro-2H-chromene;naphthalene;quinoline;1H-quinolin-4-one;thiochromen-4-one is sourced from PubChem (CID 159638336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).