3-[3-(2-chloro-4-methoxyphenyl)-3-oxoprop-1-enyl]-2-hydroxybenzoic acid

C17H13ClO5 — CID 175184467

IUPAC3-[3-(2-chloro-4-methoxyphenyl)-3-oxoprop-1-enyl]-2-hydroxybenzoic acid
SMILESCOc1ccc(C(=O)C=Cc2cccc(C(=O)O)c2O)c(Cl)c1
InChIInChI=1S/C17H13ClO5/c1-23-11-6-7-12(14(18)9-11)15(19)8-5-10-3-2-4-13(16(10)20)17(21)22/h2-9,20H,1H3,(H,21,22)
InChIKeyOBRMDMHASVFXLO-UHFFFAOYSA-N
MW332.74 g/mol
LogP3.65
Rot. Bonds5

About 3-[3-(2-chloro-4-methoxyphenyl)-3-oxoprop-1-enyl]-2-hydroxybenzoic acid

3-[3-(2-chloro-4-methoxyphenyl)-3-oxoprop-1-enyl]-2-hydroxybenzoic acid (PubChem CID 175184467) has the molecular formula C17H13ClO5 and a molecular weight of 332.74 g/mol. Its IUPAC name is 3-[3-(2-chloro-4-methoxyphenyl)-3-oxoprop-1-enyl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name3-[3-(2-chloro-4-methoxyphenyl)-3-oxoprop-1-enyl]-2-hydroxybenzoic acid
PubChem CID175184467
Molecular FormulaC17H13ClO5
Molecular Weight332.74 g/mol
Exact Mass332.05
IUPAC Name3-[3-(2-chloro-4-methoxyphenyl)-3-oxoprop-1-enyl]-2-hydroxybenzoic acid
SMILESCOc1ccc(C(=O)C=Cc2cccc(C(=O)O)c2O)c(Cl)c1
InChIInChI=1S/C17H13ClO5/c1-23-11-6-7-12(14(18)9-11)15(19)8-5-10-3-2-4-13(16(10)20)17(21)22/h2-9,20H,1H3,(H,21,22)
InChIKeyOBRMDMHASVFXLO-UHFFFAOYSA-N
XLogP3.65
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.74
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(2-chloro-4-methoxyphenyl)-3-phenylprop-2-en-1-one
CID 82638845
(E)-1-(2,4-dichlorophenyl)-3-(2-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 46859145
4-(2-chloro-4-methoxyphenyl)-4-oxobut-2-enoic acid
CID 77055038
(E)-1-(2-hydroxy-4-methoxyphenyl)-3-(2-phenylmethoxyphenyl)prop-2-en-1-one
CID 15887380
3-(2-carboxyethenyl)-2-hydroxybenzoic acid
CID 54227521
(Z)-3-(2,6-dichlorophenyl)-1-(2,4-dimethoxyphenyl)prop-2-en-1-one
CID 92909351
(E)-1-(2-hydroxyphenyl)-3-(4-methoxy-2-phenylmethoxyphenyl)prop-2-en-1-one
CID 15887379
(E)-1-(2-aminophenyl)-3-(2-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 51058949
3-(2-hydroxy-4-methoxyphenyl)-1-(2-methoxyphenyl)prop-2-en-1-one
CID 70432171
(E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(2-chlorophenyl)prop-2-en-1-one
CID 8019492
methyl 2-[(E)-3-(2-chlorophenyl)-3-oxoprop-1-enyl]benzoate
CID 9026728
(E)-1-(2,4-dihydroxyphenyl)-3-(2,4-dimethoxyphenyl)prop-2-en-1-one
CID 10614151

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-chloro-4-methoxyphenyl)-3-oxoprop-1-enyl]-2-hydroxybenzoic acid?
The IUPAC name of 3-[3-(2-chloro-4-methoxyphenyl)-3-oxoprop-1-enyl]-2-hydroxybenzoic acid (CID 175184467) is 3-[3-(2-chloro-4-methoxyphenyl)-3-oxoprop-1-enyl]-2-hydroxybenzoic acid.
What is the SMILES notation for 3-[3-(2-chloro-4-methoxyphenyl)-3-oxoprop-1-enyl]-2-hydroxybenzoic acid?
The canonical SMILES for 3-[3-(2-chloro-4-methoxyphenyl)-3-oxoprop-1-enyl]-2-hydroxybenzoic acid is COc1ccc(C(=O)C=Cc2cccc(C(=O)O)c2O)c(Cl)c1.
What is the InChIKey of 3-[3-(2-chloro-4-methoxyphenyl)-3-oxoprop-1-enyl]-2-hydroxybenzoic acid?
The InChIKey is OBRMDMHASVFXLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClO5/c1-23-11-6-7-12(14(18)9-11)15(19)8-5-10-3-2-4-13(16(10)20)17(21)22/h2-9,20H,1H3,(H,21,22).
What are the key properties of 3-[3-(2-chloro-4-methoxyphenyl)-3-oxoprop-1-enyl]-2-hydroxybenzoic acid?
3-[3-(2-chloro-4-methoxyphenyl)-3-oxoprop-1-enyl]-2-hydroxybenzoic acid has a molecular weight of 332.74 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-chloro-4-methoxyphenyl)-3-oxoprop-1-enyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 175184467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).