3-[4-[6-(3-hydroxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]prop-2-enoic acid

C26H22O3 — CID 69320041

About 3-[4-[6-(3-hydroxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]prop-2-enoic acid

3-[4-[6-(3-hydroxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]prop-2-enoic acid (PubChem CID 69320041) has the molecular formula C26H22O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is 3-[4-[6-(3-hydroxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: 3-[4-[6-(3-hydroxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]prop-2-enoic acid
• PubChem CID: 69320041
• Molecular Formula: C26H22O3
• Molecular Weight: 382.46 g/mol
• Exact Mass: 382.16
• IUPAC Name: 3-[4-[6-(3-hydroxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]prop-2-enoic acid
• SMILES: O=C(O)C=Cc1ccc(C2=C(c3cccc(O)c3)CCCc3ccccc32)cc1
• InChI: InChI=1S/C26H22O3/c27-22-8-3-7-21(17-22)24-10-4-6-19-5-1-2-9-23(19)26(24)20-14-11-18(12-15-20)13-16-25(28)29/h1-3,5,7-9,11-17,27H,4,6,10H2,(H,28,29)
• InChIKey: TZSSUVDZZHPSGR-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 57.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	382.46
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[6-(3-hydroxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]prop-2-enoic acid?

The IUPAC name of 3-[4-[6-(3-hydroxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]prop-2-enoic acid (CID 69320041) is 3-[4-[6-(3-hydroxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]prop-2-enoic acid.

What is the SMILES notation for 3-[4-[6-(3-hydroxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]prop-2-enoic acid?

The canonical SMILES for 3-[4-[6-(3-hydroxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]prop-2-enoic acid is O=C(O)C=Cc1ccc(C2=C(c3cccc(O)c3)CCCc3ccccc32)cc1.

What is the InChIKey of 3-[4-[6-(3-hydroxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]prop-2-enoic acid?

The InChIKey is TZSSUVDZZHPSGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22O3/c27-22-8-3-7-21(17-22)24-10-4-6-19-5-1-2-9-23(19)26(24)20-14-11-18(12-15-20)13-16-25(28)29/h1-3,5,7-9,11-17,27H,4,6,10H2,(H,28,29).

What are the key properties of 3-[4-[6-(3-hydroxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]prop-2-enoic acid?

3-[4-[6-(3-hydroxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]prop-2-enoic acid has a molecular weight of 382.46 g/mol, XLogP of 5.79, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[6-(3-hydroxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 69320041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).