2-[4-[2-(8,9-dihydro-7H-benzo[7]annulen-2-yl)-6-methyl-4-oxochromen-8-yl]pentyl]benzoic acid

C33H32O4 — CID 166146732

About 2-[4-[2-(8,9-dihydro-7H-benzo[7]annulen-2-yl)-6-methyl-4-oxochromen-8-yl]pentyl]benzoic acid

2-[4-[2-(8,9-dihydro-7H-benzo[7]annulen-2-yl)-6-methyl-4-oxochromen-8-yl]pentyl]benzoic acid (PubChem CID 166146732) has the molecular formula C33H32O4 and a molecular weight of 492.62 g/mol. Its IUPAC name is 2-[4-[2-(8,9-dihydro-7H-benzo[7]annulen-2-yl)-6-methyl-4-oxochromen-8-yl]pentyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[4-[2-(8,9-dihydro-7H-benzo[7]annulen-2-yl)-6-methyl-4-oxochromen-8-yl]pentyl]benzoic acid
• PubChem CID: 166146732
• Molecular Formula: C33H32O4
• Molecular Weight: 492.62 g/mol
• Exact Mass: 492.23
• IUPAC Name: 2-[4-[2-(8,9-dihydro-7H-benzo[7]annulen-2-yl)-6-methyl-4-oxochromen-8-yl]pentyl]benzoic acid
• SMILES: Cc1cc(C(C)CCCc2ccccc2C(=O)O)c2oc(-c3ccc4c(c3)CCCC=C4)cc(=O)c2c1
• InChI: InChI=1S/C33H32O4/c1-21-17-28(22(2)9-8-13-24-11-6-7-14-27(24)33(35)36)32-29(18-21)30(34)20-31(37-32)26-16-15-23-10-4-3-5-12-25(23)19-26/h4,6-7,10-11,14-20,22H,3,5,8-9,12-13H2,1-2H3,(H,35,36)
• InChIKey: KREYTMHPJKIIFV-UHFFFAOYSA-N
• XLogP: 7.94
• TPSA: 67.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.62
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(8,9-dihydro-7H-benzo[7]annulen-2-yl)-6-methyl-4-oxochromen-8-yl]pentyl]benzoic acid?

The IUPAC name of 2-[4-[2-(8,9-dihydro-7H-benzo[7]annulen-2-yl)-6-methyl-4-oxochromen-8-yl]pentyl]benzoic acid (CID 166146732) is 2-[4-[2-(8,9-dihydro-7H-benzo[7]annulen-2-yl)-6-methyl-4-oxochromen-8-yl]pentyl]benzoic acid.

What is the SMILES notation for 2-[4-[2-(8,9-dihydro-7H-benzo[7]annulen-2-yl)-6-methyl-4-oxochromen-8-yl]pentyl]benzoic acid?

The canonical SMILES for 2-[4-[2-(8,9-dihydro-7H-benzo[7]annulen-2-yl)-6-methyl-4-oxochromen-8-yl]pentyl]benzoic acid is Cc1cc(C(C)CCCc2ccccc2C(=O)O)c2oc(-c3ccc4c(c3)CCCC=C4)cc(=O)c2c1.

What is the InChIKey of 2-[4-[2-(8,9-dihydro-7H-benzo[7]annulen-2-yl)-6-methyl-4-oxochromen-8-yl]pentyl]benzoic acid?

The InChIKey is KREYTMHPJKIIFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32O4/c1-21-17-28(22(2)9-8-13-24-11-6-7-14-27(24)33(35)36)32-29(18-21)30(34)20-31(37-32)26-16-15-23-10-4-3-5-12-25(23)19-26/h4,6-7,10-11,14-20,22H,3,5,8-9,12-13H2,1-2H3,(H,35,36).

What are the key properties of 2-[4-[2-(8,9-dihydro-7H-benzo[7]annulen-2-yl)-6-methyl-4-oxochromen-8-yl]pentyl]benzoic acid?

2-[4-[2-(8,9-dihydro-7H-benzo[7]annulen-2-yl)-6-methyl-4-oxochromen-8-yl]pentyl]benzoic acid has a molecular weight of 492.62 g/mol, XLogP of 7.94, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-(8,9-dihydro-7H-benzo[7]annulen-2-yl)-6-methyl-4-oxochromen-8-yl]pentyl]benzoic acid is sourced from PubChem (CID 166146732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).