5-chloro-2-[2-(2-ethynyl-4,5-dimethoxyphenyl)ethynyl]benzoic acid

C19H13ClO4 — CID 71534440

IUPAC5-chloro-2-[2-(2-ethynyl-4,5-dimethoxyphenyl)ethynyl]benzoic acid
SMILESC#Cc1cc(OC)c(OC)cc1C#Cc1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C19H13ClO4/c1-4-12-9-17(23-2)18(24-3)10-14(12)6-5-13-7-8-15(20)11-16(13)19(21)22/h1,7-11H,2-3H3,(H,21,22)
InChIKeyRMATVYDRVDECSX-UHFFFAOYSA-N
MW340.76 g/mol
LogP3.44
Rot. Bonds3

About 5-chloro-2-[2-(2-ethynyl-4,5-dimethoxyphenyl)ethynyl]benzoic acid

5-chloro-2-[2-(2-ethynyl-4,5-dimethoxyphenyl)ethynyl]benzoic acid (PubChem CID 71534440) has the molecular formula C19H13ClO4 and a molecular weight of 340.76 g/mol. Its IUPAC name is 5-chloro-2-[2-(2-ethynyl-4,5-dimethoxyphenyl)ethynyl]benzoic acid.

Molecular Properties

Compound Name5-chloro-2-[2-(2-ethynyl-4,5-dimethoxyphenyl)ethynyl]benzoic acid
PubChem CID71534440
Molecular FormulaC19H13ClO4
Molecular Weight340.76 g/mol
Exact Mass340.05
IUPAC Name5-chloro-2-[2-(2-ethynyl-4,5-dimethoxyphenyl)ethynyl]benzoic acid
SMILESC#Cc1cc(OC)c(OC)cc1C#Cc1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C19H13ClO4/c1-4-12-9-17(23-2)18(24-3)10-14(12)6-5-13-7-8-15(20)11-16(13)19(21)22/h1,7-11H,2-3H3,(H,21,22)
InChIKeyRMATVYDRVDECSX-UHFFFAOYSA-N
XLogP3.44
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.76
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-chloro-2-[2-(2-ethynyl-4,5-dimethoxyphenyl)ethynyl]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

5-chloro-2-(2-methoxyphenyl)benzoic acid
CID 39232682
4-chloro-2-(2-methoxyphenyl)benzoic acid
CID 53225407
2-[4-[2-[2-[2-[4-(2-carboxyphenyl)phenyl]ethynyl]-4,5-dimethoxyphenyl]ethynyl]phenyl]benzoic acid
CID 24776888
4-(5-chloro-2-methoxyphenyl)phthalic acid
CID 21072423
5-chloro-2-methoxybenzoate
CID 6933314
2-acetamido-5-chloro-3-ethynylbenzoic acid
CID 167729681
5-(5-chloro-2-methoxyphenyl)-2-fluorobenzoic acid
CID 53211125
4-chloro-2-methoxycarbonylbenzoic acid
CID 58541939
2-amino-5-(5-chloro-2-methoxyphenyl)pyridine-3-carboxylic acid
CID 53223935
5-chloro-3-methoxy-2-prop-2-ynoxybenzoic acid
CID 19693334
4-(4-chloro-2-methoxyphenyl)pyridine-3-carboxylic acid
CID 53229506
5-chloro-N'-(5-chloro-2-methoxybenzoyl)-2-methoxybenzohydrazide
CID 7922079

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[2-(2-ethynyl-4,5-dimethoxyphenyl)ethynyl]benzoic acid?
The IUPAC name of 5-chloro-2-[2-(2-ethynyl-4,5-dimethoxyphenyl)ethynyl]benzoic acid (CID 71534440) is 5-chloro-2-[2-(2-ethynyl-4,5-dimethoxyphenyl)ethynyl]benzoic acid.
What is the SMILES notation for 5-chloro-2-[2-(2-ethynyl-4,5-dimethoxyphenyl)ethynyl]benzoic acid?
The canonical SMILES for 5-chloro-2-[2-(2-ethynyl-4,5-dimethoxyphenyl)ethynyl]benzoic acid is C#Cc1cc(OC)c(OC)cc1C#Cc1ccc(Cl)cc1C(=O)O.
What is the InChIKey of 5-chloro-2-[2-(2-ethynyl-4,5-dimethoxyphenyl)ethynyl]benzoic acid?
The InChIKey is RMATVYDRVDECSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClO4/c1-4-12-9-17(23-2)18(24-3)10-14(12)6-5-13-7-8-15(20)11-16(13)19(21)22/h1,7-11H,2-3H3,(H,21,22).
What are the key properties of 5-chloro-2-[2-(2-ethynyl-4,5-dimethoxyphenyl)ethynyl]benzoic acid?
5-chloro-2-[2-(2-ethynyl-4,5-dimethoxyphenyl)ethynyl]benzoic acid has a molecular weight of 340.76 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[2-(2-ethynyl-4,5-dimethoxyphenyl)ethynyl]benzoic acid is sourced from PubChem (CID 71534440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).