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

C16H13ClO — CID 582919

IUPAC3-(4-chlorophenyl)-1-(2-methylphenyl)prop-2-en-1-one
SMILESCc1ccccc1C(=O)C=Cc1ccc(Cl)cc1
InChIInChI=1S/C16H13ClO/c1-12-4-2-3-5-15(12)16(18)11-8-13-6-9-14(17)10-7-13/h2-11H,1H3
InChIKeyMHWAYAQTZLIPAB-UHFFFAOYSA-N
MW256.73 g/mol
LogP4.54
Rot. Bonds3

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

3-(4-chlorophenyl)-1-(2-methylphenyl)prop-2-en-1-one (PubChem CID 582919) has the molecular formula C16H13ClO and a molecular weight of 256.73 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-(2-methylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-(2-methylphenyl)prop-2-en-1-one
PubChem CID582919
Molecular FormulaC16H13ClO
Molecular Weight256.73 g/mol
Exact Mass256.07
IUPAC Name3-(4-chlorophenyl)-1-(2-methylphenyl)prop-2-en-1-one
SMILESCc1ccccc1C(=O)C=Cc1ccc(Cl)cc1
InChIInChI=1S/C16H13ClO/c1-12-4-2-3-5-15(12)16(18)11-8-13-6-9-14(17)10-7-13/h2-11H,1H3
InChIKeyMHWAYAQTZLIPAB-UHFFFAOYSA-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

(E)-3-(4-aminophenyl)-1-(2-methylphenyl)prop-2-en-1-one
CID 116605809
(E)-3-(4-bromophenyl)-1-(2-methylphenyl)prop-2-en-1-one
CID 75359486
(E)-3-(3-chlorophenyl)-1-(2-methylphenyl)prop-2-en-1-one
CID 75359479
(E)-3-(4-methoxyphenyl)-1-(2-methylphenyl)prop-2-en-1-one
CID 75359470
(E)-1-(5-chloro-2-methylphenyl)-3-phenylprop-2-en-1-one
CID 146005953
2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]benzoate
CID 42485639
(E)-3-(4-chlorophenyl)-1-[2-(methylamino)phenyl]prop-2-en-1-one
CID 132918811
(E)-1-(2-methylphenyl)-3-[3-[(E)-3-(2-methylphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 58692940
sodium 2-[3-(4-chlorophenyl)prop-2-enoyl]benzoate
CID 71831425
(E)-1-(2-chlorophenyl)-3-[4-[(E)-3-(2-chlorophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 155677993
[4-[3-(2-methylphenyl)-3-oxoprop-1-enyl]phenyl] 2-(4-chloro-2-methylphenoxy)acetate
CID 175219832
(Z)-3-(4-chlorophenyl)-1-phenylprop-2-en-1-one
CID 7292267

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-(2-methylphenyl)prop-2-en-1-one?
The IUPAC name of 3-(4-chlorophenyl)-1-(2-methylphenyl)prop-2-en-1-one (CID 582919) is 3-(4-chlorophenyl)-1-(2-methylphenyl)prop-2-en-1-one.
What is the SMILES notation for 3-(4-chlorophenyl)-1-(2-methylphenyl)prop-2-en-1-one?
The canonical SMILES for 3-(4-chlorophenyl)-1-(2-methylphenyl)prop-2-en-1-one is Cc1ccccc1C(=O)C=Cc1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-1-(2-methylphenyl)prop-2-en-1-one?
The InChIKey is MHWAYAQTZLIPAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClO/c1-12-4-2-3-5-15(12)16(18)11-8-13-6-9-14(17)10-7-13/h2-11H,1H3.
What are the key properties of 3-(4-chlorophenyl)-1-(2-methylphenyl)prop-2-en-1-one?
3-(4-chlorophenyl)-1-(2-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 3-(4-chlorophenyl)-1-(2-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 582919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).