4-[3-(4-chlorophenyl)prop-2-enoyl]-3-methoxy-2,6-dimethylbenzoic acid

C19H17ClO4 — CID 87118213

IUPAC4-[3-(4-chlorophenyl)prop-2-enoyl]-3-methoxy-2,6-dimethylbenzoic acid
SMILESCOc1c(C(=O)C=Cc2ccc(Cl)cc2)cc(C)c(C(=O)O)c1C
InChIInChI=1S/C19H17ClO4/c1-11-10-15(18(24-3)12(2)17(11)19(22)23)16(21)9-6-13-4-7-14(20)8-5-13/h4-10H,1-3H3,(H,22,23)
InChIKeyDZDLTFKUTHFHOX-UHFFFAOYSA-N
MW344.79 g/mol
LogP4.56
Rot. Bonds5

About 4-[3-(4-chlorophenyl)prop-2-enoyl]-3-methoxy-2,6-dimethylbenzoic acid

4-[3-(4-chlorophenyl)prop-2-enoyl]-3-methoxy-2,6-dimethylbenzoic acid (PubChem CID 87118213) has the molecular formula C19H17ClO4 and a molecular weight of 344.79 g/mol. Its IUPAC name is 4-[3-(4-chlorophenyl)prop-2-enoyl]-3-methoxy-2,6-dimethylbenzoic acid.

Molecular Properties

Compound Name4-[3-(4-chlorophenyl)prop-2-enoyl]-3-methoxy-2,6-dimethylbenzoic acid
PubChem CID87118213
Molecular FormulaC19H17ClO4
Molecular Weight344.79 g/mol
Exact Mass344.08
IUPAC Name4-[3-(4-chlorophenyl)prop-2-enoyl]-3-methoxy-2,6-dimethylbenzoic acid
SMILESCOc1c(C(=O)C=Cc2ccc(Cl)cc2)cc(C)c(C(=O)O)c1C
InChIInChI=1S/C19H17ClO4/c1-11-10-15(18(24-3)12(2)17(11)19(22)23)16(21)9-6-13-4-7-14(20)8-5-13/h4-10H,1-3H3,(H,22,23)
InChIKeyDZDLTFKUTHFHOX-UHFFFAOYSA-N
XLogP4.56
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.79
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[3-(4-chlorophenyl)prop-2-enoyl]-3-methoxy-2,6-dimethylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-chlorophenyl)-1-(4,5-dimethoxy-2-methylphenyl)prop-2-en-1-one
CID 4230109
5-[3-(4-chlorophenyl)prop-2-enoyl]-2,4-dimethoxybenzoic acid
CID 54361582
3-(4-chlorophenyl)-1-(2-methylphenyl)prop-2-en-1-one
CID 582919
4-[3-(4-chloro-2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethyl-3-propan-2-yloxybenzoic acid
CID 150170296
1-(2,5-dichlorophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 78574899
(E)-3-(4-chlorophenyl)-1-(2,5-dimethylfuran-3-yl)prop-2-en-1-one
CID 9033858
(E)-1-(5-chloro-2-methylphenyl)-3-phenylprop-2-en-1-one
CID 146005953
3-(3,4,5-trimethoxyphenyl)-1-(2,4,5-trimethylphenyl)prop-2-en-1-one
CID 2897593
3-(4-methoxyphenyl)-1-(2,4,5-trimethylphenyl)prop-2-en-1-one
CID 3441199
3-(4-chlorophenyl)-1-(2,4-dihydroxy-6-methoxyphenyl)prop-2-en-1-one
CID 67218270
(Z)-1-(5-chloro-2-hydroxyphenyl)-3-(4-chlorophenyl)prop-2-en-1-one
CID 92532750
(E)-3-(4-hydroxyphenyl)-1-(2,4,6-trimethoxy-3,5-dimethylphenyl)prop-2-en-1-one
CID 169018349

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-chlorophenyl)prop-2-enoyl]-3-methoxy-2,6-dimethylbenzoic acid?
The IUPAC name of 4-[3-(4-chlorophenyl)prop-2-enoyl]-3-methoxy-2,6-dimethylbenzoic acid (CID 87118213) is 4-[3-(4-chlorophenyl)prop-2-enoyl]-3-methoxy-2,6-dimethylbenzoic acid.
What is the SMILES notation for 4-[3-(4-chlorophenyl)prop-2-enoyl]-3-methoxy-2,6-dimethylbenzoic acid?
The canonical SMILES for 4-[3-(4-chlorophenyl)prop-2-enoyl]-3-methoxy-2,6-dimethylbenzoic acid is COc1c(C(=O)C=Cc2ccc(Cl)cc2)cc(C)c(C(=O)O)c1C.
What is the InChIKey of 4-[3-(4-chlorophenyl)prop-2-enoyl]-3-methoxy-2,6-dimethylbenzoic acid?
The InChIKey is DZDLTFKUTHFHOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClO4/c1-11-10-15(18(24-3)12(2)17(11)19(22)23)16(21)9-6-13-4-7-14(20)8-5-13/h4-10H,1-3H3,(H,22,23).
What are the key properties of 4-[3-(4-chlorophenyl)prop-2-enoyl]-3-methoxy-2,6-dimethylbenzoic acid?
4-[3-(4-chlorophenyl)prop-2-enoyl]-3-methoxy-2,6-dimethylbenzoic acid has a molecular weight of 344.79 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-chlorophenyl)prop-2-enoyl]-3-methoxy-2,6-dimethylbenzoic acid is sourced from PubChem (CID 87118213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).