(E)-1-(3,4-dimethoxyphenyl)-9-phenylnon-2-en-1-one

C23H28O3 — CID 10618001

IUPAC(E)-1-(3,4-dimethoxyphenyl)-9-phenylnon-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/CCCCCCc2ccccc2)cc1OC
InChIInChI=1S/C23H28O3/c1-25-22-17-16-20(18-23(22)26-2)21(24)15-11-6-4-3-5-8-12-19-13-9-7-10-14-19/h7,9-11,13-18H,3-6,8,12H2,1-2H3/b15-11+
InChIKeyJTEZHNAURQYHSU-RVDMUPIBSA-N
MW352.47 g/mol
LogP5.64
Rot. Bonds11

About (E)-1-(3,4-dimethoxyphenyl)-9-phenylnon-2-en-1-one

(E)-1-(3,4-dimethoxyphenyl)-9-phenylnon-2-en-1-one (PubChem CID 10618001) has the molecular formula C23H28O3 and a molecular weight of 352.47 g/mol. Its IUPAC name is (E)-1-(3,4-dimethoxyphenyl)-9-phenylnon-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3,4-dimethoxyphenyl)-9-phenylnon-2-en-1-one
PubChem CID10618001
Molecular FormulaC23H28O3
Molecular Weight352.47 g/mol
Exact Mass352.20
IUPAC Name(E)-1-(3,4-dimethoxyphenyl)-9-phenylnon-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/CCCCCCc2ccccc2)cc1OC
InChIInChI=1S/C23H28O3/c1-25-22-17-16-20(18-23(22)26-2)21(24)15-11-6-4-3-5-8-12-19-13-9-7-10-14-19/h7,9-11,13-18H,3-6,8,12H2,1-2H3/b15-11+
InChIKeyJTEZHNAURQYHSU-RVDMUPIBSA-N
XLogP5.64
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.47
LogP ≤ 55.64
H-Bond Donors ≤ 50
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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Related Compounds

(E)-1-(4-methoxyphenyl)-9-phenylnon-2-en-1-one
CID 10734633
(E)-1-(3-methoxyphenyl)-5-phenylpent-2-en-1-one
CID 162676088
(Z)-1-(3,4-dimethoxyphenyl)-3-phenylprop-2-en-1-one
CID 92997690
ethyl (E)-9-phenylnon-2-enoate
CID 10753852
(E)-N-methyl-11-phenylundec-2-enamide
CID 118028584
1-(3,4-dimethoxyphenyl)-2-(dimethylamino)-5-phenylpentan-1-one
CID 69490048
3-methoxy-4-(2-phenylethoxy)benzoic acid
CID 18070578
1-(3,4-dimethoxyphenyl)-3-methoxyprop-2-en-1-one
CID 174439802
N-(2-methoxyphenyl)-6-phenylhex-2-enamide
CID 67977589
(E)-7-phenyl-1-pyrrol-1-ylhept-2-en-1-one
CID 102332503
(E)-1-(4-methylphenyl)-5-phenylpent-2-en-1-one
CID 162644983
2-[2-methoxy-4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]phenoxy]acetic acid
CID 9448707

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3,4-dimethoxyphenyl)-9-phenylnon-2-en-1-one?
The IUPAC name of (E)-1-(3,4-dimethoxyphenyl)-9-phenylnon-2-en-1-one (CID 10618001) is (E)-1-(3,4-dimethoxyphenyl)-9-phenylnon-2-en-1-one.
What is the SMILES notation for (E)-1-(3,4-dimethoxyphenyl)-9-phenylnon-2-en-1-one?
The canonical SMILES for (E)-1-(3,4-dimethoxyphenyl)-9-phenylnon-2-en-1-one is COc1ccc(C(=O)/C=C/CCCCCCc2ccccc2)cc1OC.
What is the InChIKey of (E)-1-(3,4-dimethoxyphenyl)-9-phenylnon-2-en-1-one?
The InChIKey is JTEZHNAURQYHSU-RVDMUPIBSA-N. The full InChI is InChI=1S/C23H28O3/c1-25-22-17-16-20(18-23(22)26-2)21(24)15-11-6-4-3-5-8-12-19-13-9-7-10-14-19/h7,9-11,13-18H,3-6,8,12H2,1-2H3/b15-11+.
What are the key properties of (E)-1-(3,4-dimethoxyphenyl)-9-phenylnon-2-en-1-one?
(E)-1-(3,4-dimethoxyphenyl)-9-phenylnon-2-en-1-one has a molecular weight of 352.47 g/mol, XLogP of 5.64, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,4-dimethoxyphenyl)-9-phenylnon-2-en-1-one is sourced from PubChem (CID 10618001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).