1-[2,4-dihydroxy-3-(5-hydroxy-1,7-diphenylhept-2-enyl)-6-methoxyphenyl]-3-phenylprop-2-en-1-one

C35H34O5 — CID 162842193

IUPAC1-[2,4-dihydroxy-3-(5-hydroxy-1,7-diphenylhept-2-enyl)-6-methoxyphenyl]-3-phenylprop-2-en-1-one
SMILESCOc1cc(O)c(C(C=CCC(O)CCc2ccccc2)c2ccccc2)c(O)c1C(=O)C=Cc1ccccc1
InChIInChI=1S/C35H34O5/c1-40-32-24-31(38)33(35(39)34(32)30(37)23-21-26-14-7-3-8-15-26)29(27-16-9-4-10-17-27)19-11-18-28(36)22-20-25-12-5-2-6-13-25/h2-17,19,21,23-24,28-29,36,38-39H,18,20,22H2,1H3
InChIKeyZGDVGQZBBLIRKQ-UHFFFAOYSA-N
MW534.65 g/mol
LogP7.07
Rot. Bonds12

About 1-[2,4-dihydroxy-3-(5-hydroxy-1,7-diphenylhept-2-enyl)-6-methoxyphenyl]-3-phenylprop-2-en-1-one

1-[2,4-dihydroxy-3-(5-hydroxy-1,7-diphenylhept-2-enyl)-6-methoxyphenyl]-3-phenylprop-2-en-1-one (PubChem CID 162842193) has the molecular formula C35H34O5 and a molecular weight of 534.65 g/mol. Its IUPAC name is 1-[2,4-dihydroxy-3-(5-hydroxy-1,7-diphenylhept-2-enyl)-6-methoxyphenyl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name1-[2,4-dihydroxy-3-(5-hydroxy-1,7-diphenylhept-2-enyl)-6-methoxyphenyl]-3-phenylprop-2-en-1-one
PubChem CID162842193
Molecular FormulaC35H34O5
Molecular Weight534.65 g/mol
Exact Mass534.24
IUPAC Name1-[2,4-dihydroxy-3-(5-hydroxy-1,7-diphenylhept-2-enyl)-6-methoxyphenyl]-3-phenylprop-2-en-1-one
SMILESCOc1cc(O)c(C(C=CCC(O)CCc2ccccc2)c2ccccc2)c(O)c1C(=O)C=Cc1ccccc1
InChIInChI=1S/C35H34O5/c1-40-32-24-31(38)33(35(39)34(32)30(37)23-21-26-14-7-3-8-15-26)29(27-16-9-4-10-17-27)19-11-18-28(36)22-20-25-12-5-2-6-13-25/h2-17,19,21,23-24,28-29,36,38-39H,18,20,22H2,1H3
InChIKeyZGDVGQZBBLIRKQ-UHFFFAOYSA-N
XLogP7.07
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.65
LogP ≤ 57.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2,4-dihydroxy-3-(5-hydroxy-1,7-diphenylhept-2-enyl)-6-methoxyphenyl]-3-phenylprop-2-en-1-one?
The IUPAC name of 1-[2,4-dihydroxy-3-(5-hydroxy-1,7-diphenylhept-2-enyl)-6-methoxyphenyl]-3-phenylprop-2-en-1-one (CID 162842193) is 1-[2,4-dihydroxy-3-(5-hydroxy-1,7-diphenylhept-2-enyl)-6-methoxyphenyl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for 1-[2,4-dihydroxy-3-(5-hydroxy-1,7-diphenylhept-2-enyl)-6-methoxyphenyl]-3-phenylprop-2-en-1-one?
The canonical SMILES for 1-[2,4-dihydroxy-3-(5-hydroxy-1,7-diphenylhept-2-enyl)-6-methoxyphenyl]-3-phenylprop-2-en-1-one is COc1cc(O)c(C(C=CCC(O)CCc2ccccc2)c2ccccc2)c(O)c1C(=O)C=Cc1ccccc1.
What is the InChIKey of 1-[2,4-dihydroxy-3-(5-hydroxy-1,7-diphenylhept-2-enyl)-6-methoxyphenyl]-3-phenylprop-2-en-1-one?
The InChIKey is ZGDVGQZBBLIRKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34O5/c1-40-32-24-31(38)33(35(39)34(32)30(37)23-21-26-14-7-3-8-15-26)29(27-16-9-4-10-17-27)19-11-18-28(36)22-20-25-12-5-2-6-13-25/h2-17,19,21,23-24,28-29,36,38-39H,18,20,22H2,1H3.
What are the key properties of 1-[2,4-dihydroxy-3-(5-hydroxy-1,7-diphenylhept-2-enyl)-6-methoxyphenyl]-3-phenylprop-2-en-1-one?
1-[2,4-dihydroxy-3-(5-hydroxy-1,7-diphenylhept-2-enyl)-6-methoxyphenyl]-3-phenylprop-2-en-1-one has a molecular weight of 534.65 g/mol, XLogP of 7.07, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,4-dihydroxy-3-(5-hydroxy-1,7-diphenylhept-2-enyl)-6-methoxyphenyl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 162842193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).