(E)-1-(4-chlorophenyl)-3-(3-methylphenyl)prop-2-en-1-one

C16H13ClO — CID 6106285

IUPAC(E)-1-(4-chlorophenyl)-3-(3-methylphenyl)prop-2-en-1-one
SMILESCc1cccc(/C=C/C(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C16H13ClO/c1-12-3-2-4-13(11-12)5-10-16(18)14-6-8-15(17)9-7-14/h2-11H,1H3/b10-5+
InChIKeyGTYAXENHVWQUET-BJMVGYQFSA-N
MW256.73 g/mol
LogP4.54
Rot. Bonds3

About (E)-1-(4-chlorophenyl)-3-(3-methylphenyl)prop-2-en-1-one

(E)-1-(4-chlorophenyl)-3-(3-methylphenyl)prop-2-en-1-one (PubChem CID 6106285) has the molecular formula C16H13ClO and a molecular weight of 256.73 g/mol. Its IUPAC name is (E)-1-(4-chlorophenyl)-3-(3-methylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-chlorophenyl)-3-(3-methylphenyl)prop-2-en-1-one
PubChem CID6106285
Molecular FormulaC16H13ClO
Molecular Weight256.73 g/mol
Exact Mass256.07
IUPAC Name(E)-1-(4-chlorophenyl)-3-(3-methylphenyl)prop-2-en-1-one
SMILESCc1cccc(/C=C/C(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C16H13ClO/c1-12-3-2-4-13(11-12)5-10-16(18)14-6-8-15(17)9-7-14/h2-11H,1H3/b10-5+
InChIKeyGTYAXENHVWQUET-BJMVGYQFSA-N
XLogP4.54
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.73
LogP ≤ 54.54
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

P-Chloroacetophenone
CID 7467
4-Chlorobenzophenone
CID 8653
4,4'-Dichlorobenzophenone
CID 7034
Ethanone, 1-(2-chlorophenyl)-
CID 72864
4'-Chloropropiophenone
CID 22697
Methanone, (2-chlorophenyl)phenyl-
CID 78838
1,2-Ethanedione, 1,2-bis(4-chlorophenyl)-
CID 18946
1,2-Ethanedione, 1,2-bis(2-chlorophenyl)-
CID 89076
4-Chlorochalcone
CID 5377022
trans-2-Chlorochalcone
CID 5388549
Ethanone, 2-chloro-1,2-diphenyl-
CID 95343
(2E)-3-(3-Chlorophenyl)-1-phenyl-2-propen-1-one
CID 5377023

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-chlorophenyl)-3-(3-methylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-chlorophenyl)-3-(3-methylphenyl)prop-2-en-1-one (CID 6106285) is (E)-1-(4-chlorophenyl)-3-(3-methylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-chlorophenyl)-3-(3-methylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-chlorophenyl)-3-(3-methylphenyl)prop-2-en-1-one is Cc1cccc(/C=C/C(=O)c2ccc(Cl)cc2)c1.
What is the InChIKey of (E)-1-(4-chlorophenyl)-3-(3-methylphenyl)prop-2-en-1-one?
The InChIKey is GTYAXENHVWQUET-BJMVGYQFSA-N. The full InChI is InChI=1S/C16H13ClO/c1-12-3-2-4-13(11-12)5-10-16(18)14-6-8-15(17)9-7-14/h2-11H,1H3/b10-5+.
What are the key properties of (E)-1-(4-chlorophenyl)-3-(3-methylphenyl)prop-2-en-1-one?
(E)-1-(4-chlorophenyl)-3-(3-methylphenyl)prop-2-en-1-one has a molecular weight of 256.73 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-chlorophenyl)-3-(3-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 6106285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).