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

C26H22O3 — CID 69320041

IUPAC3-[4-[6-(3-hydroxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(C2=C(c3cccc(O)c3)CCCc3ccccc32)cc1
InChIInChI=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)
InChIKeyTZSSUVDZZHPSGR-UHFFFAOYSA-N
MW382.46 g/mol
LogP5.79
Rot. Bonds4

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 Name3-[4-[6-(3-hydroxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]prop-2-enoic acid
PubChem CID69320041
Molecular FormulaC26H22O3
Molecular Weight382.46 g/mol
Exact Mass382.16
IUPAC Name3-[4-[6-(3-hydroxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(C2=C(c3cccc(O)c3)CCCc3ccccc32)cc1
InChIInChI=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)
InChIKeyTZSSUVDZZHPSGR-UHFFFAOYSA-N
XLogP5.79
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.46
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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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).