(1E,4Z,6E)-5-chloro-1-(3,4-dimethylphenyl)-7-(3-methylphenyl)hepta-1,4,6-trien-3-one

C22H21ClO — CID 155017580

IUPAC(1E,4Z,6E)-5-chloro-1-(3,4-dimethylphenyl)-7-(3-methylphenyl)hepta-1,4,6-trien-3-one
SMILESCc1cccc(/C=C/C(Cl)=C/C(=O)/C=C/c2ccc(C)c(C)c2)c1
InChIInChI=1S/C22H21ClO/c1-16-5-4-6-19(13-16)9-11-21(23)15-22(24)12-10-20-8-7-17(2)18(3)14-20/h4-15H,1-3H3/b11-9+,12-10+,21-15-
InChIKeyTVPRREAXLHFGCD-QZYCINNWSA-N
MW336.86 g/mol
LogP6.03
Rot. Bonds5

About (1E,4Z,6E)-5-chloro-1-(3,4-dimethylphenyl)-7-(3-methylphenyl)hepta-1,4,6-trien-3-one

(1E,4Z,6E)-5-chloro-1-(3,4-dimethylphenyl)-7-(3-methylphenyl)hepta-1,4,6-trien-3-one (PubChem CID 155017580) has the molecular formula C22H21ClO and a molecular weight of 336.86 g/mol. Its IUPAC name is (1E,4Z,6E)-5-chloro-1-(3,4-dimethylphenyl)-7-(3-methylphenyl)hepta-1,4,6-trien-3-one.

Molecular Properties

Compound Name(1E,4Z,6E)-5-chloro-1-(3,4-dimethylphenyl)-7-(3-methylphenyl)hepta-1,4,6-trien-3-one
PubChem CID155017580
Molecular FormulaC22H21ClO
Molecular Weight336.86 g/mol
Exact Mass336.13
IUPAC Name(1E,4Z,6E)-5-chloro-1-(3,4-dimethylphenyl)-7-(3-methylphenyl)hepta-1,4,6-trien-3-one
SMILESCc1cccc(/C=C/C(Cl)=C/C(=O)/C=C/c2ccc(C)c(C)c2)c1
InChIInChI=1S/C22H21ClO/c1-16-5-4-6-19(13-16)9-11-21(23)15-22(24)12-10-20-8-7-17(2)18(3)14-20/h4-15H,1-3H3/b11-9+,12-10+,21-15-
InChIKeyTVPRREAXLHFGCD-QZYCINNWSA-N
XLogP6.03
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.86
LogP ≤ 56.03
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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1-[4-(dimethylamino)phenyl]-3-(3-methylphenyl)prop-2-en-1-one
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CID 68555339

Frequently Asked Questions

What is the IUPAC name of (1E,4Z,6E)-5-chloro-1-(3,4-dimethylphenyl)-7-(3-methylphenyl)hepta-1,4,6-trien-3-one?
The IUPAC name of (1E,4Z,6E)-5-chloro-1-(3,4-dimethylphenyl)-7-(3-methylphenyl)hepta-1,4,6-trien-3-one (CID 155017580) is (1E,4Z,6E)-5-chloro-1-(3,4-dimethylphenyl)-7-(3-methylphenyl)hepta-1,4,6-trien-3-one.
What is the SMILES notation for (1E,4Z,6E)-5-chloro-1-(3,4-dimethylphenyl)-7-(3-methylphenyl)hepta-1,4,6-trien-3-one?
The canonical SMILES for (1E,4Z,6E)-5-chloro-1-(3,4-dimethylphenyl)-7-(3-methylphenyl)hepta-1,4,6-trien-3-one is Cc1cccc(/C=C/C(Cl)=C/C(=O)/C=C/c2ccc(C)c(C)c2)c1.
What is the InChIKey of (1E,4Z,6E)-5-chloro-1-(3,4-dimethylphenyl)-7-(3-methylphenyl)hepta-1,4,6-trien-3-one?
The InChIKey is TVPRREAXLHFGCD-QZYCINNWSA-N. The full InChI is InChI=1S/C22H21ClO/c1-16-5-4-6-19(13-16)9-11-21(23)15-22(24)12-10-20-8-7-17(2)18(3)14-20/h4-15H,1-3H3/b11-9+,12-10+,21-15-.
What are the key properties of (1E,4Z,6E)-5-chloro-1-(3,4-dimethylphenyl)-7-(3-methylphenyl)hepta-1,4,6-trien-3-one?
(1E,4Z,6E)-5-chloro-1-(3,4-dimethylphenyl)-7-(3-methylphenyl)hepta-1,4,6-trien-3-one has a molecular weight of 336.86 g/mol, XLogP of 6.03, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4Z,6E)-5-chloro-1-(3,4-dimethylphenyl)-7-(3-methylphenyl)hepta-1,4,6-trien-3-one is sourced from PubChem (CID 155017580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).