1-(4-methylphenyl)-3-(2,3,5-trichlorophenyl)prop-2-en-1-one

C16H11Cl3O — CID 91586373

IUPAC1-(4-methylphenyl)-3-(2,3,5-trichlorophenyl)prop-2-en-1-one
SMILESCc1ccc(C(=O)C=Cc2cc(Cl)cc(Cl)c2Cl)cc1
InChIInChI=1S/C16H11Cl3O/c1-10-2-4-11(5-3-10)15(20)7-6-12-8-13(17)9-14(18)16(12)19/h2-9H,1H3
InChIKeyZHNQSERABAIYLQ-UHFFFAOYSA-N
MW325.62 g/mol
LogP5.85
Rot. Bonds3

About 1-(4-methylphenyl)-3-(2,3,5-trichlorophenyl)prop-2-en-1-one

1-(4-methylphenyl)-3-(2,3,5-trichlorophenyl)prop-2-en-1-one (PubChem CID 91586373) has the molecular formula C16H11Cl3O and a molecular weight of 325.62 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-(2,3,5-trichlorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-(2,3,5-trichlorophenyl)prop-2-en-1-one
PubChem CID91586373
Molecular FormulaC16H11Cl3O
Molecular Weight325.62 g/mol
Exact Mass323.99
IUPAC Name1-(4-methylphenyl)-3-(2,3,5-trichlorophenyl)prop-2-en-1-one
SMILESCc1ccc(C(=O)C=Cc2cc(Cl)cc(Cl)c2Cl)cc1
InChIInChI=1S/C16H11Cl3O/c1-10-2-4-11(5-3-10)15(20)7-6-12-8-13(17)9-14(18)16(12)19/h2-9H,1H3
InChIKeyZHNQSERABAIYLQ-UHFFFAOYSA-N
XLogP5.85
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.62
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(5-chloro-2-hydroxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 44632190
(E)-3-(3,5-dichlorophenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 138963100
(Z)-3-(3,4-dichlorophenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 54602092
(E)-3-(2-methylphenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 19564974
1-(4-chlorophenyl)-3-(2-methylphenyl)prop-2-en-1-one
CID 5240637
6-chloro-3-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]-1H-quinolin-2-one
CID 171935666
1-(4-tert-butylphenyl)-3-(2,4-dichlorophenyl)prop-2-en-1-one
CID 4531799
1,2,5-trichloro-3-prop-1-enylbenzene
CID 173058657
3-(2,5-dimethylphenyl)-1-(4-iodophenyl)prop-2-en-1-one
CID 5186975
2-[3-(4-methylphenyl)-3-oxoprop-1-enyl]benzoyl chloride
CID 154379955
(E)-3-(2,3-dichlorophenyl)-1-(3,4-dimethylphenyl)prop-2-en-1-one
CID 7947478
(E)-1-(4-chlorophenyl)-3-(4-methylphenyl)sulfanylprop-2-en-1-one
CID 5378306

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-3-(2,3,5-trichlorophenyl)prop-2-en-1-one?
The IUPAC name of 1-(4-methylphenyl)-3-(2,3,5-trichlorophenyl)prop-2-en-1-one (CID 91586373) is 1-(4-methylphenyl)-3-(2,3,5-trichlorophenyl)prop-2-en-1-one.
What is the SMILES notation for 1-(4-methylphenyl)-3-(2,3,5-trichlorophenyl)prop-2-en-1-one?
The canonical SMILES for 1-(4-methylphenyl)-3-(2,3,5-trichlorophenyl)prop-2-en-1-one is Cc1ccc(C(=O)C=Cc2cc(Cl)cc(Cl)c2Cl)cc1.
What is the InChIKey of 1-(4-methylphenyl)-3-(2,3,5-trichlorophenyl)prop-2-en-1-one?
The InChIKey is ZHNQSERABAIYLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl3O/c1-10-2-4-11(5-3-10)15(20)7-6-12-8-13(17)9-14(18)16(12)19/h2-9H,1H3.
What are the key properties of 1-(4-methylphenyl)-3-(2,3,5-trichlorophenyl)prop-2-en-1-one?
1-(4-methylphenyl)-3-(2,3,5-trichlorophenyl)prop-2-en-1-one has a molecular weight of 325.62 g/mol, XLogP of 5.85, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-(2,3,5-trichlorophenyl)prop-2-en-1-one is sourced from PubChem (CID 91586373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).