1-(3,4-dichlorophenyl)hexa-2,4-dien-1-one

C12H10Cl2O — CID 123362586

IUPAC1-(3,4-dichlorophenyl)hexa-2,4-dien-1-one
SMILESCC=CC=CC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H10Cl2O/c1-2-3-4-5-12(15)9-6-7-10(13)11(14)8-9/h2-8H,1H3
InChIKeyGSDKXSQMPIAEPB-UHFFFAOYSA-N
MW241.12 g/mol
LogP4.31
Rot. Bonds3

About 1-(3,4-dichlorophenyl)hexa-2,4-dien-1-one

1-(3,4-dichlorophenyl)hexa-2,4-dien-1-one (PubChem CID 123362586) has the molecular formula C12H10Cl2O and a molecular weight of 241.12 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)hexa-2,4-dien-1-one.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)hexa-2,4-dien-1-one
PubChem CID123362586
Molecular FormulaC12H10Cl2O
Molecular Weight241.12 g/mol
Exact Mass240.01
IUPAC Name1-(3,4-dichlorophenyl)hexa-2,4-dien-1-one
SMILESCC=CC=CC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H10Cl2O/c1-2-3-4-5-12(15)9-6-7-10(13)11(14)8-9/h2-8H,1H3
InChIKeyGSDKXSQMPIAEPB-UHFFFAOYSA-N
XLogP4.31
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.12
LogP ≤ 54.31
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

(E)-4-(3,4-dichlorophenyl)-4-oxobut-2-enoic acid
CID 6172511
1-(3-chloro-4-methylphenyl)but-2-en-1-one
CID 162367036
1-(4-chloro-3-fluorophenyl)but-2-en-1-one
CID 162367029
1-phenylhexa-2,4-dien-1-one
CID 57351073
(E)-1-(4-chloro-3-ethylphenyl)but-2-en-1-one
CID 130136665
(E)-1-(3,4-dichlorophenyl)-3-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 17022978
N-(but-2-enylideneamino)-3,4-dichlorobenzamide
CID 6842493
N-[(Z)-[(E)-but-2-enylidene]amino]-3,4-dichlorobenzamide
CID 6246677
4-chloro-3-[[(2E,4E)-hexa-2,4-dienoyl]amino]benzoic acid
CID 24707804
(Z)-3-(3,4-dichlorophenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 54602092
(Z)-3-(3-acetylanilino)-1-(3,4-dichlorophenyl)prop-2-en-1-one
CID 5350578
(Z)-3-(3-chloroanilino)-1-(3,4-dichlorophenyl)prop-2-en-1-one
CID 20786873

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)hexa-2,4-dien-1-one?
The IUPAC name of 1-(3,4-dichlorophenyl)hexa-2,4-dien-1-one (CID 123362586) is 1-(3,4-dichlorophenyl)hexa-2,4-dien-1-one.
What is the SMILES notation for 1-(3,4-dichlorophenyl)hexa-2,4-dien-1-one?
The canonical SMILES for 1-(3,4-dichlorophenyl)hexa-2,4-dien-1-one is CC=CC=CC(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-(3,4-dichlorophenyl)hexa-2,4-dien-1-one?
The InChIKey is GSDKXSQMPIAEPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2O/c1-2-3-4-5-12(15)9-6-7-10(13)11(14)8-9/h2-8H,1H3.
What are the key properties of 1-(3,4-dichlorophenyl)hexa-2,4-dien-1-one?
1-(3,4-dichlorophenyl)hexa-2,4-dien-1-one has a molecular weight of 241.12 g/mol, XLogP of 4.31, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)hexa-2,4-dien-1-one is sourced from PubChem (CID 123362586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).