4-[3-(2,4-dichlorophenyl)-3-oxoprop-1-enyl]benzoic acid

C16H10Cl2O3 — CID 5227575

IUPAC4-[3-(2,4-dichlorophenyl)-3-oxoprop-1-enyl]benzoic acid
SMILESO=C(O)c1ccc(C=CC(=O)c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C16H10Cl2O3/c17-12-6-7-13(14(18)9-12)15(19)8-3-10-1-4-11(5-2-10)16(20)21/h1-9H,(H,20,21)
InChIKeyIMKCBPZXZBMHKY-UHFFFAOYSA-N
MW321.16 g/mol
LogP4.59
Rot. Bonds4

About 4-[3-(2,4-dichlorophenyl)-3-oxoprop-1-enyl]benzoic acid

4-[3-(2,4-dichlorophenyl)-3-oxoprop-1-enyl]benzoic acid (PubChem CID 5227575) has the molecular formula C16H10Cl2O3 and a molecular weight of 321.16 g/mol. Its IUPAC name is 4-[3-(2,4-dichlorophenyl)-3-oxoprop-1-enyl]benzoic acid.

Molecular Properties

Compound Name4-[3-(2,4-dichlorophenyl)-3-oxoprop-1-enyl]benzoic acid
PubChem CID5227575
Molecular FormulaC16H10Cl2O3
Molecular Weight321.16 g/mol
Exact Mass320.00
IUPAC Name4-[3-(2,4-dichlorophenyl)-3-oxoprop-1-enyl]benzoic acid
SMILESO=C(O)c1ccc(C=CC(=O)c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C16H10Cl2O3/c17-12-6-7-13(14(18)9-12)15(19)8-3-10-1-4-11(5-2-10)16(20)21/h1-9H,(H,20,21)
InChIKeyIMKCBPZXZBMHKY-UHFFFAOYSA-N
XLogP4.59
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.16
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2,4-dichlorophenyl)-3-[4-(N-phenylanilino)phenyl]prop-2-en-1-one
CID 4555105
(E)-1-(2,4-dichlorophenyl)-3-(4-ethylphenyl)prop-2-en-1-one
CID 19564738
4-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 5272792
1-(2,4-dichlorophenyl)-3-(3-fluorophenyl)prop-2-en-1-one
CID 5025678
(E)-1-(4-chloro-2-fluorophenyl)-3-phenylprop-2-en-1-one
CID 146010544
1-(2,4-dichlorophenyl)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one
CID 3396457
(E)-1-(2-chlorophenyl)-3-[4-[(E)-3-(2-chlorophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 155677993
(Z)-1-(5-chloro-2-hydroxyphenyl)-3-(4-chlorophenyl)prop-2-en-1-one
CID 92532750
3-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-1-(2,4-dichlorophenyl)prop-2-en-1-one
CID 69174723
sodium (E)-3-(2,4-dichlorophenyl)-3-oxoprop-1-en-1-olate
CID 23701005
4-[(E)-3-(4-fluoro-3-methylphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 82640426
(E)-1-(2,4-dichlorophenyl)-3-(2-fluorophenyl)prop-2-en-1-one
CID 19562946

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,4-dichlorophenyl)-3-oxoprop-1-enyl]benzoic acid?
The IUPAC name of 4-[3-(2,4-dichlorophenyl)-3-oxoprop-1-enyl]benzoic acid (CID 5227575) is 4-[3-(2,4-dichlorophenyl)-3-oxoprop-1-enyl]benzoic acid.
What is the SMILES notation for 4-[3-(2,4-dichlorophenyl)-3-oxoprop-1-enyl]benzoic acid?
The canonical SMILES for 4-[3-(2,4-dichlorophenyl)-3-oxoprop-1-enyl]benzoic acid is O=C(O)c1ccc(C=CC(=O)c2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of 4-[3-(2,4-dichlorophenyl)-3-oxoprop-1-enyl]benzoic acid?
The InChIKey is IMKCBPZXZBMHKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl2O3/c17-12-6-7-13(14(18)9-12)15(19)8-3-10-1-4-11(5-2-10)16(20)21/h1-9H,(H,20,21).
What are the key properties of 4-[3-(2,4-dichlorophenyl)-3-oxoprop-1-enyl]benzoic acid?
4-[3-(2,4-dichlorophenyl)-3-oxoprop-1-enyl]benzoic acid has a molecular weight of 321.16 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,4-dichlorophenyl)-3-oxoprop-1-enyl]benzoic acid is sourced from PubChem (CID 5227575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).