(E)-1-(4-hydroxy-3-methoxyphenyl)-7-phenylhept-1-en-3-one

C20H22O3 — CID 6440365

IUPAC(E)-1-(4-hydroxy-3-methoxyphenyl)-7-phenylhept-1-en-3-one
SMILESCOc1cc(/C=C/C(=O)CCCCc2ccccc2)ccc1O
InChIInChI=1S/C20H22O3/c1-23-20-15-17(12-14-19(20)22)11-13-18(21)10-6-5-9-16-7-3-2-4-8-16/h2-4,7-8,11-15,22H,5-6,9-10H2,1H3/b13-11+
InChIKeyOKVCTOBWIAGOMR-ACCUITESSA-N
MW310.39 g/mol
LogP4.40
Rot. Bonds8

About (E)-1-(4-hydroxy-3-methoxyphenyl)-7-phenylhept-1-en-3-one

(E)-1-(4-hydroxy-3-methoxyphenyl)-7-phenylhept-1-en-3-one (PubChem CID 6440365) has the molecular formula C20H22O3 and a molecular weight of 310.39 g/mol. Its IUPAC name is (E)-1-(4-hydroxy-3-methoxyphenyl)-7-phenylhept-1-en-3-one.

Molecular Properties

Compound Name(E)-1-(4-hydroxy-3-methoxyphenyl)-7-phenylhept-1-en-3-one
PubChem CID6440365
Molecular FormulaC20H22O3
Molecular Weight310.39 g/mol
Exact Mass310.16
IUPAC Name(E)-1-(4-hydroxy-3-methoxyphenyl)-7-phenylhept-1-en-3-one
SMILESCOc1cc(/C=C/C(=O)CCCCc2ccccc2)ccc1O
InChIInChI=1S/C20H22O3/c1-23-20-15-17(12-14-19(20)22)11-13-18(21)10-6-5-9-16-7-3-2-4-8-16/h2-4,7-8,11-15,22H,5-6,9-10H2,1H3/b13-11+
InChIKeyOKVCTOBWIAGOMR-ACCUITESSA-N
XLogP4.40
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-hydroxy-3-methoxyphenyl)-7-phenylhept-1-en-3-one?
The IUPAC name of (E)-1-(4-hydroxy-3-methoxyphenyl)-7-phenylhept-1-en-3-one (CID 6440365) is (E)-1-(4-hydroxy-3-methoxyphenyl)-7-phenylhept-1-en-3-one.
What is the SMILES notation for (E)-1-(4-hydroxy-3-methoxyphenyl)-7-phenylhept-1-en-3-one?
The canonical SMILES for (E)-1-(4-hydroxy-3-methoxyphenyl)-7-phenylhept-1-en-3-one is COc1cc(/C=C/C(=O)CCCCc2ccccc2)ccc1O.
What is the InChIKey of (E)-1-(4-hydroxy-3-methoxyphenyl)-7-phenylhept-1-en-3-one?
The InChIKey is OKVCTOBWIAGOMR-ACCUITESSA-N. The full InChI is InChI=1S/C20H22O3/c1-23-20-15-17(12-14-19(20)22)11-13-18(21)10-6-5-9-16-7-3-2-4-8-16/h2-4,7-8,11-15,22H,5-6,9-10H2,1H3/b13-11+.
What are the key properties of (E)-1-(4-hydroxy-3-methoxyphenyl)-7-phenylhept-1-en-3-one?
(E)-1-(4-hydroxy-3-methoxyphenyl)-7-phenylhept-1-en-3-one has a molecular weight of 310.39 g/mol, XLogP of 4.40, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-hydroxy-3-methoxyphenyl)-7-phenylhept-1-en-3-one is sourced from PubChem (CID 6440365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).