4-(2-chloro-5-methoxycarbonylphenyl)-3-methoxybenzoic acid

C16H13ClO5 — CID 53228447

IUPAC4-(2-chloro-5-methoxycarbonylphenyl)-3-methoxybenzoic acid
SMILESCOC(=O)c1ccc(Cl)c(-c2ccc(C(=O)O)cc2OC)c1
InChIInChI=1S/C16H13ClO5/c1-21-14-8-9(15(18)19)3-5-11(14)12-7-10(16(20)22-2)4-6-13(12)17/h3-8H,1-2H3,(H,18,19)
InChIKeyGNZLKIHOOLLYDP-UHFFFAOYSA-N
MW320.73 g/mol
LogP3.50
Rot. Bonds4

About 4-(2-chloro-5-methoxycarbonylphenyl)-3-methoxybenzoic acid

4-(2-chloro-5-methoxycarbonylphenyl)-3-methoxybenzoic acid (PubChem CID 53228447) has the molecular formula C16H13ClO5 and a molecular weight of 320.73 g/mol. Its IUPAC name is 4-(2-chloro-5-methoxycarbonylphenyl)-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-(2-chloro-5-methoxycarbonylphenyl)-3-methoxybenzoic acid
PubChem CID53228447
Molecular FormulaC16H13ClO5
Molecular Weight320.73 g/mol
Exact Mass320.05
IUPAC Name4-(2-chloro-5-methoxycarbonylphenyl)-3-methoxybenzoic acid
SMILESCOC(=O)c1ccc(Cl)c(-c2ccc(C(=O)O)cc2OC)c1
InChIInChI=1S/C16H13ClO5/c1-21-14-8-9(15(18)19)3-5-11(14)12-7-10(16(20)22-2)4-6-13(12)17/h3-8H,1-2H3,(H,18,19)
InChIKeyGNZLKIHOOLLYDP-UHFFFAOYSA-N
XLogP3.50
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.73
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-chloro-5-methoxycarbonylphenyl)benzoic acid
CID 53218456
4-chloro-3-(5-chloro-2-methoxyphenyl)benzoic acid
CID 53227581
3-(2,5-dichlorophenyl)-4-methoxybenzoic acid
CID 54912392
4-chloro-3-(4-methoxy-2,5-dimethylphenyl)benzoic acid
CID 107989851
2-(2-chloro-5-methoxycarbonylphenyl)-6-methylbenzoic acid
CID 53228431
4-(4-chloro-2-methoxyphenyl)-3-methylbenzoic acid
CID 53227532
4-chloro-3-iodobenzoic acid;methyl 4-chloro-3-iodobenzoate;sulfuric acid
CID 158054837
4-chloro-3-(2-chloro-4-methylphenyl)benzoic acid
CID 53226634
4-(4-chloro-3-methoxycarbonylphenyl)-3-hydroxybenzoic acid
CID 53228498
4-chloro-3-(3-methoxypyrazin-2-yl)benzoic acid
CID 107989853
methyl 4-methoxy-3-phenylbenzoate
CID 11010121
methyl 4-chloro-3-hydroxybenzoate
CID 11819787

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-5-methoxycarbonylphenyl)-3-methoxybenzoic acid?
The IUPAC name of 4-(2-chloro-5-methoxycarbonylphenyl)-3-methoxybenzoic acid (CID 53228447) is 4-(2-chloro-5-methoxycarbonylphenyl)-3-methoxybenzoic acid.
What is the SMILES notation for 4-(2-chloro-5-methoxycarbonylphenyl)-3-methoxybenzoic acid?
The canonical SMILES for 4-(2-chloro-5-methoxycarbonylphenyl)-3-methoxybenzoic acid is COC(=O)c1ccc(Cl)c(-c2ccc(C(=O)O)cc2OC)c1.
What is the InChIKey of 4-(2-chloro-5-methoxycarbonylphenyl)-3-methoxybenzoic acid?
The InChIKey is GNZLKIHOOLLYDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClO5/c1-21-14-8-9(15(18)19)3-5-11(14)12-7-10(16(20)22-2)4-6-13(12)17/h3-8H,1-2H3,(H,18,19).
What are the key properties of 4-(2-chloro-5-methoxycarbonylphenyl)-3-methoxybenzoic acid?
4-(2-chloro-5-methoxycarbonylphenyl)-3-methoxybenzoic acid has a molecular weight of 320.73 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-5-methoxycarbonylphenyl)-3-methoxybenzoic acid is sourced from PubChem (CID 53228447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).