3-[1-(4-chlorophenyl)-5-(2,4-dimethoxyphenyl)-1,5-dioxopentan-3-yl]benzoic acid

C26H23ClO6 — CID 19926499

IUPAC3-[1-(4-chlorophenyl)-5-(2,4-dimethoxyphenyl)-1,5-dioxopentan-3-yl]benzoic acid
SMILESCOc1ccc(C(=O)CC(CC(=O)c2ccc(Cl)cc2)c2cccc(C(=O)O)c2)c(OC)c1
InChIInChI=1S/C26H23ClO6/c1-32-21-10-11-22(25(15-21)33-2)24(29)14-19(17-4-3-5-18(12-17)26(30)31)13-23(28)16-6-8-20(27)9-7-16/h3-12,15,19H,13-14H2,1-2H3,(H,30,31)
InChIKeyFVBLQAOPHNAFHB-UHFFFAOYSA-N
MW466.92 g/mol
LogP5.68
Rot. Bonds10

About 3-[1-(4-chlorophenyl)-5-(2,4-dimethoxyphenyl)-1,5-dioxopentan-3-yl]benzoic acid

3-[1-(4-chlorophenyl)-5-(2,4-dimethoxyphenyl)-1,5-dioxopentan-3-yl]benzoic acid (PubChem CID 19926499) has the molecular formula C26H23ClO6 and a molecular weight of 466.92 g/mol. Its IUPAC name is 3-[1-(4-chlorophenyl)-5-(2,4-dimethoxyphenyl)-1,5-dioxopentan-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[1-(4-chlorophenyl)-5-(2,4-dimethoxyphenyl)-1,5-dioxopentan-3-yl]benzoic acid
PubChem CID19926499
Molecular FormulaC26H23ClO6
Molecular Weight466.92 g/mol
Exact Mass466.12
IUPAC Name3-[1-(4-chlorophenyl)-5-(2,4-dimethoxyphenyl)-1,5-dioxopentan-3-yl]benzoic acid
SMILESCOc1ccc(C(=O)CC(CC(=O)c2ccc(Cl)cc2)c2cccc(C(=O)O)c2)c(OC)c1
InChIInChI=1S/C26H23ClO6/c1-32-21-10-11-22(25(15-21)33-2)24(29)14-19(17-4-3-5-18(12-17)26(30)31)13-23(28)16-6-8-20(27)9-7-16/h3-12,15,19H,13-14H2,1-2H3,(H,30,31)
InChIKeyFVBLQAOPHNAFHB-UHFFFAOYSA-N
XLogP5.68
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.92
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[1-(4-chlorophenyl)-5-(2,4-dimethoxyphenyl)-1,5-dioxopentan-3-yl]benzoic 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-[1-(4-chlorophenyl)-1,5-dioxo-5-(3,4,5-trimethoxyphenyl)pentan-3-yl]benzoic acid
CID 10458520
1-(4-chlorophenyl)-5-(4-methoxyphenyl)-3-phenylpentane-1,5-dione
CID 57258892
3-[1-(4-chlorophenyl)-1-oxo-5-phenylpentan-3-yl]benzoic acid
CID 19926495
3-(2,4-dichlorophenyl)-1-(2,4-dimethoxyphenyl)pentan-1-one
CID 11710376
(3S)-1-(4-chlorophenyl)-3-phenylhexane-1,5-dione
CID 46242276
(3R)-3-(4-chlorophenyl)-3-(2,5-dimethoxyphenyl)sulfanyl-1-phenylpropan-1-one
CID 40542764
3-amino-1-(2,4-dimethoxyphenyl)propan-1-one
CID 93183350
(4-chloro-2-methoxyphenyl)-(3-methoxyphenyl)methanone
CID 114962459
1,5-diphenyl-3-(3,4,5-trimethoxyphenyl)pentane-1,5-dione
CID 2731026
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] (2R)-2-(4-chlorophenyl)sulfanylpropanoate
CID 7821040
1-(3-methoxyphenyl)-3-phenylpentan-1-one
CID 72785339
2,4-dimethoxybenzoic acid
CID 7052

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-chlorophenyl)-5-(2,4-dimethoxyphenyl)-1,5-dioxopentan-3-yl]benzoic acid?
The IUPAC name of 3-[1-(4-chlorophenyl)-5-(2,4-dimethoxyphenyl)-1,5-dioxopentan-3-yl]benzoic acid (CID 19926499) is 3-[1-(4-chlorophenyl)-5-(2,4-dimethoxyphenyl)-1,5-dioxopentan-3-yl]benzoic acid.
What is the SMILES notation for 3-[1-(4-chlorophenyl)-5-(2,4-dimethoxyphenyl)-1,5-dioxopentan-3-yl]benzoic acid?
The canonical SMILES for 3-[1-(4-chlorophenyl)-5-(2,4-dimethoxyphenyl)-1,5-dioxopentan-3-yl]benzoic acid is COc1ccc(C(=O)CC(CC(=O)c2ccc(Cl)cc2)c2cccc(C(=O)O)c2)c(OC)c1.
What is the InChIKey of 3-[1-(4-chlorophenyl)-5-(2,4-dimethoxyphenyl)-1,5-dioxopentan-3-yl]benzoic acid?
The InChIKey is FVBLQAOPHNAFHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClO6/c1-32-21-10-11-22(25(15-21)33-2)24(29)14-19(17-4-3-5-18(12-17)26(30)31)13-23(28)16-6-8-20(27)9-7-16/h3-12,15,19H,13-14H2,1-2H3,(H,30,31).
What are the key properties of 3-[1-(4-chlorophenyl)-5-(2,4-dimethoxyphenyl)-1,5-dioxopentan-3-yl]benzoic acid?
3-[1-(4-chlorophenyl)-5-(2,4-dimethoxyphenyl)-1,5-dioxopentan-3-yl]benzoic acid has a molecular weight of 466.92 g/mol, XLogP of 5.68, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-chlorophenyl)-5-(2,4-dimethoxyphenyl)-1,5-dioxopentan-3-yl]benzoic acid is sourced from PubChem (CID 19926499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).