(2E,4Z)-2-ethenyl-5-methyl-1-[4-(4-methylbenzoyl)phenyl]hepta-2,4,6-trien-1-one

C24H22O2 — CID 170248216

IUPAC(2E,4Z)-2-ethenyl-5-methyl-1-[4-(4-methylbenzoyl)phenyl]hepta-2,4,6-trien-1-one
SMILESC=C/C(C)=C\C=C(/C=C)C(=O)c1ccc(C(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C24H22O2/c1-5-17(3)7-10-19(6-2)23(25)21-13-15-22(16-14-21)24(26)20-11-8-18(4)9-12-20/h5-16H,1-2H2,3-4H3/b17-7-,19-10+
InChIKeyVQMJZSHGYLEESG-VMDXYKMYSA-N
MW342.44 g/mol
LogP5.65
Rot. Bonds7

About (2E,4Z)-2-ethenyl-5-methyl-1-[4-(4-methylbenzoyl)phenyl]hepta-2,4,6-trien-1-one

(2E,4Z)-2-ethenyl-5-methyl-1-[4-(4-methylbenzoyl)phenyl]hepta-2,4,6-trien-1-one (PubChem CID 170248216) has the molecular formula C24H22O2 and a molecular weight of 342.44 g/mol. Its IUPAC name is (2E,4Z)-2-ethenyl-5-methyl-1-[4-(4-methylbenzoyl)phenyl]hepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name(2E,4Z)-2-ethenyl-5-methyl-1-[4-(4-methylbenzoyl)phenyl]hepta-2,4,6-trien-1-one
PubChem CID170248216
Molecular FormulaC24H22O2
Molecular Weight342.44 g/mol
Exact Mass342.16
IUPAC Name(2E,4Z)-2-ethenyl-5-methyl-1-[4-(4-methylbenzoyl)phenyl]hepta-2,4,6-trien-1-one
SMILESC=C/C(C)=C\C=C(/C=C)C(=O)c1ccc(C(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C24H22O2/c1-5-17(3)7-10-19(6-2)23(25)21-13-15-22(16-14-21)24(26)20-11-8-18(4)9-12-20/h5-16H,1-2H2,3-4H3/b17-7-,19-10+
InChIKeyVQMJZSHGYLEESG-VMDXYKMYSA-N
XLogP5.65
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.44
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

(2E,4Z)-2,5-dimethyl-1-(4-methylphenyl)hepta-2,4,6-trien-1-one
CID 170245795
(4-methylphenyl)-phenylmethanone;prop-2-enoic acid
CID 175172073
(Z)-1,2,3,4-tetrakis(4-methylphenyl)but-2-ene-1,4-dione
CID 12516207
[4-(4-methylphenoxy)phenyl]-(4-methylphenyl)methanone
CID 22389585
1-[(1E,3E,5Z)-3,6-dimethylocta-1,3,5,7-tetraenyl]-4-methylbenzene;ethane
CID 142174237
1-[(3E,5Z)-3,6-dimethylocta-3,5,7-trien-2-yl]-4-methylbenzene
CID 169209291
[4-[ethenyl(dimethyl)silyl]phenyl]-(4-methylphenyl)methanone
CID 21417849
1-methyl-4-[(3E,5Z)-6-methylocta-1,3,5,7-tetraen-3-yl]oxybenzene
CID 167286021
diphenylmethanone;(4-methylphenyl)-phenylmethanone
CID 69336781
[4-[4-(4-methoxybenzoyl)benzoyl]phenyl]-(4-methylphenyl)methanone
CID 90306891
prop-2-enoic acid;1,4-xylene
CID 67822281
1-methyl-4-[(1E,3Z)-4-methylhexa-1,3,5-trienyl]benzene
CID 142964933

Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-2-ethenyl-5-methyl-1-[4-(4-methylbenzoyl)phenyl]hepta-2,4,6-trien-1-one?
The IUPAC name of (2E,4Z)-2-ethenyl-5-methyl-1-[4-(4-methylbenzoyl)phenyl]hepta-2,4,6-trien-1-one (CID 170248216) is (2E,4Z)-2-ethenyl-5-methyl-1-[4-(4-methylbenzoyl)phenyl]hepta-2,4,6-trien-1-one.
What is the SMILES notation for (2E,4Z)-2-ethenyl-5-methyl-1-[4-(4-methylbenzoyl)phenyl]hepta-2,4,6-trien-1-one?
The canonical SMILES for (2E,4Z)-2-ethenyl-5-methyl-1-[4-(4-methylbenzoyl)phenyl]hepta-2,4,6-trien-1-one is C=C/C(C)=C\C=C(/C=C)C(=O)c1ccc(C(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of (2E,4Z)-2-ethenyl-5-methyl-1-[4-(4-methylbenzoyl)phenyl]hepta-2,4,6-trien-1-one?
The InChIKey is VQMJZSHGYLEESG-VMDXYKMYSA-N. The full InChI is InChI=1S/C24H22O2/c1-5-17(3)7-10-19(6-2)23(25)21-13-15-22(16-14-21)24(26)20-11-8-18(4)9-12-20/h5-16H,1-2H2,3-4H3/b17-7-,19-10+.
What are the key properties of (2E,4Z)-2-ethenyl-5-methyl-1-[4-(4-methylbenzoyl)phenyl]hepta-2,4,6-trien-1-one?
(2E,4Z)-2-ethenyl-5-methyl-1-[4-(4-methylbenzoyl)phenyl]hepta-2,4,6-trien-1-one has a molecular weight of 342.44 g/mol, XLogP of 5.65, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-2-ethenyl-5-methyl-1-[4-(4-methylbenzoyl)phenyl]hepta-2,4,6-trien-1-one is sourced from PubChem (CID 170248216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).