1-(4,5-dichloro-2-methylphenyl)-3-phenylprop-2-en-1-one

C16H12Cl2O — CID 54190912

IUPAC1-(4,5-dichloro-2-methylphenyl)-3-phenylprop-2-en-1-one
SMILESCc1cc(Cl)c(Cl)cc1C(=O)C=Cc1ccccc1
InChIInChI=1S/C16H12Cl2O/c1-11-9-14(17)15(18)10-13(11)16(19)8-7-12-5-3-2-4-6-12/h2-10H,1H3
InChIKeyPILGMEKILZIOEY-UHFFFAOYSA-N
MW291.18 g/mol
LogP5.20
Rot. Bonds3

About 1-(4,5-dichloro-2-methylphenyl)-3-phenylprop-2-en-1-one

1-(4,5-dichloro-2-methylphenyl)-3-phenylprop-2-en-1-one (PubChem CID 54190912) has the molecular formula C16H12Cl2O and a molecular weight of 291.18 g/mol. Its IUPAC name is 1-(4,5-dichloro-2-methylphenyl)-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name1-(4,5-dichloro-2-methylphenyl)-3-phenylprop-2-en-1-one
PubChem CID54190912
Molecular FormulaC16H12Cl2O
Molecular Weight291.18 g/mol
Exact Mass290.03
IUPAC Name1-(4,5-dichloro-2-methylphenyl)-3-phenylprop-2-en-1-one
SMILESCc1cc(Cl)c(Cl)cc1C(=O)C=Cc1ccccc1
InChIInChI=1S/C16H12Cl2O/c1-11-9-14(17)15(18)10-13(11)16(19)8-7-12-5-3-2-4-6-12/h2-10H,1H3
InChIKeyPILGMEKILZIOEY-UHFFFAOYSA-N
XLogP5.20
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.18
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(5-chloro-2-methylphenyl)-3-phenylprop-2-en-1-one
CID 146005953
1-(3-chloro-4-methylphenyl)-3-phenylprop-2-en-1-one
CID 162367037
(Z)-1-(2,4-dimethylphenyl)-3-phenylprop-2-en-1-one
CID 92908631
1-(4-chloro-2,5-dihydroxyphenyl)-3-phenylprop-2-en-1-one
CID 174535088
(E)-1-(2-chlorophenyl)-3-[4-[(E)-3-(2-chlorophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 155677993
(E)-1-(2-chloro-4-methoxyphenyl)-3-phenylprop-2-en-1-one
CID 82638845
3-(4-chlorophenyl)-1-(2-methylphenyl)prop-2-en-1-one
CID 582919
(E)-3-(3-chlorophenyl)-1-(2-methylphenyl)prop-2-en-1-one
CID 75359479
(E)-1-(2-methylphenyl)-3-[3-[(E)-3-(2-methylphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 58692940
(E)-1-(4-chloro-2-fluorophenyl)-3-phenylprop-2-en-1-one
CID 146010544
(E)-3-phenyl-1-[4-[(E)-3-phenylprop-2-enoyl]phenyl]prop-2-en-1-one
CID 5369391
3-(4-chlorophenyl)-1-(4,5-dimethoxy-2-methylphenyl)prop-2-en-1-one
CID 4230109

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dichloro-2-methylphenyl)-3-phenylprop-2-en-1-one?
The IUPAC name of 1-(4,5-dichloro-2-methylphenyl)-3-phenylprop-2-en-1-one (CID 54190912) is 1-(4,5-dichloro-2-methylphenyl)-3-phenylprop-2-en-1-one.
What is the SMILES notation for 1-(4,5-dichloro-2-methylphenyl)-3-phenylprop-2-en-1-one?
The canonical SMILES for 1-(4,5-dichloro-2-methylphenyl)-3-phenylprop-2-en-1-one is Cc1cc(Cl)c(Cl)cc1C(=O)C=Cc1ccccc1.
What is the InChIKey of 1-(4,5-dichloro-2-methylphenyl)-3-phenylprop-2-en-1-one?
The InChIKey is PILGMEKILZIOEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2O/c1-11-9-14(17)15(18)10-13(11)16(19)8-7-12-5-3-2-4-6-12/h2-10H,1H3.
What are the key properties of 1-(4,5-dichloro-2-methylphenyl)-3-phenylprop-2-en-1-one?
1-(4,5-dichloro-2-methylphenyl)-3-phenylprop-2-en-1-one has a molecular weight of 291.18 g/mol, XLogP of 5.20, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dichloro-2-methylphenyl)-3-phenylprop-2-en-1-one is sourced from PubChem (CID 54190912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).