4,6-dimethyl-2,7-diphenylhepta-4,6-dien-3-one

C21H22O — CID 71428107

IUPAC4,6-dimethyl-2,7-diphenylhepta-4,6-dien-3-one
SMILESCC(=Cc1ccccc1)C=C(C)C(=O)C(C)c1ccccc1
InChIInChI=1S/C21H22O/c1-16(15-19-10-6-4-7-11-19)14-17(2)21(22)18(3)20-12-8-5-9-13-20/h4-15,18H,1-3H3
InChIKeyLXPHGFDYISCAEA-UHFFFAOYSA-N
MW290.41 g/mol
LogP5.41
Rot. Bonds5

About 4,6-dimethyl-2,7-diphenylhepta-4,6-dien-3-one

4,6-dimethyl-2,7-diphenylhepta-4,6-dien-3-one (PubChem CID 71428107) has the molecular formula C21H22O and a molecular weight of 290.41 g/mol. Its IUPAC name is 4,6-dimethyl-2,7-diphenylhepta-4,6-dien-3-one.

Molecular Properties

Compound Name4,6-dimethyl-2,7-diphenylhepta-4,6-dien-3-one
PubChem CID71428107
Molecular FormulaC21H22O
Molecular Weight290.41 g/mol
Exact Mass290.17
IUPAC Name4,6-dimethyl-2,7-diphenylhepta-4,6-dien-3-one
SMILESCC(=Cc1ccccc1)C=C(C)C(=O)C(C)c1ccccc1
InChIInChI=1S/C21H22O/c1-16(15-19-10-6-4-7-11-19)14-17(2)21(22)18(3)20-12-8-5-9-13-20/h4-15,18H,1-3H3
InChIKeyLXPHGFDYISCAEA-UHFFFAOYSA-N
XLogP5.41
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.41
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 10781434
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(Z)-2-methyl-3-phenylprop-2-enoyl chloride
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(E)-2-methyl-N-[(1S)-2-oxo-1-phenyl-2-(propan-2-ylamino)ethyl]-3-phenylprop-2-enamide
CID 110306089
2-cyano-4-methyl-5-phenylpenta-2,4-dienoic acid
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bis(3-phenylbutan-2-one);2-phenylpropanoic acid
CID 143307414
(Z)-2-methyl-N-oxo-3-phenylprop-2-enamide
CID 134576531
2-phenylpropanoic acid;hydrate
CID 139796091
methane;(2R)-2-phenylpropanoic acid
CID 162174165
2-phenylpropanoic acid;dihydrochloride
CID 162109025
(E)-3-methyl-2-oxo-4-phenylbut-3-enoic acid
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CID 6069826

Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-2,7-diphenylhepta-4,6-dien-3-one?
The IUPAC name of 4,6-dimethyl-2,7-diphenylhepta-4,6-dien-3-one (CID 71428107) is 4,6-dimethyl-2,7-diphenylhepta-4,6-dien-3-one.
What is the SMILES notation for 4,6-dimethyl-2,7-diphenylhepta-4,6-dien-3-one?
The canonical SMILES for 4,6-dimethyl-2,7-diphenylhepta-4,6-dien-3-one is CC(=Cc1ccccc1)C=C(C)C(=O)C(C)c1ccccc1.
What is the InChIKey of 4,6-dimethyl-2,7-diphenylhepta-4,6-dien-3-one?
The InChIKey is LXPHGFDYISCAEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O/c1-16(15-19-10-6-4-7-11-19)14-17(2)21(22)18(3)20-12-8-5-9-13-20/h4-15,18H,1-3H3.
What are the key properties of 4,6-dimethyl-2,7-diphenylhepta-4,6-dien-3-one?
4,6-dimethyl-2,7-diphenylhepta-4,6-dien-3-one has a molecular weight of 290.41 g/mol, XLogP of 5.41, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-2,7-diphenylhepta-4,6-dien-3-one is sourced from PubChem (CID 71428107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).