5-chloro-3-methoxy-2-prop-2-ynoxybenzoic acid

C11H9ClO4 — CID 19693334

IUPAC5-chloro-3-methoxy-2-prop-2-ynoxybenzoic acid
SMILESC#CCOc1c(OC)cc(Cl)cc1C(=O)O
InChIInChI=1S/C11H9ClO4/c1-3-4-16-10-8(11(13)14)5-7(12)6-9(10)15-2/h1,5-6H,4H2,2H3,(H,13,14)
InChIKeyTYXBSMARPMPDPZ-UHFFFAOYSA-N
MW240.64 g/mol
LogP2.06
Rot. Bonds4

About 5-chloro-3-methoxy-2-prop-2-ynoxybenzoic acid

5-chloro-3-methoxy-2-prop-2-ynoxybenzoic acid (PubChem CID 19693334) has the molecular formula C11H9ClO4 and a molecular weight of 240.64 g/mol. Its IUPAC name is 5-chloro-3-methoxy-2-prop-2-ynoxybenzoic acid.

Molecular Properties

Compound Name5-chloro-3-methoxy-2-prop-2-ynoxybenzoic acid
PubChem CID19693334
Molecular FormulaC11H9ClO4
Molecular Weight240.64 g/mol
Exact Mass240.02
IUPAC Name5-chloro-3-methoxy-2-prop-2-ynoxybenzoic acid
SMILESC#CCOc1c(OC)cc(Cl)cc1C(=O)O
InChIInChI=1S/C11H9ClO4/c1-3-4-16-10-8(11(13)14)5-7(12)6-9(10)15-2/h1,5-6H,4H2,2H3,(H,13,14)
InChIKeyTYXBSMARPMPDPZ-UHFFFAOYSA-N
XLogP2.06
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.64
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-chloro-3-methoxy-2-prop-2-ynoxybenzoic 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

methyl 5-chloro-3-methoxy-2-prop-2-ynoxybenzoate
CID 19693335
5-chloro-3-methoxy-2-(methoxymethoxy)benzoic acid
CID 104665647
5-chloro-3-methoxy-2-(2-methylbutoxy)benzoic acid
CID 113438799
(5-chloro-3-methoxy-2-prop-2-ynoxyphenyl)methanol
CID 104666169
5-chloro-3-methoxy-2-(3-methylbutoxy)benzoic acid
CID 113438800
5-chloro-2-heptoxy-3-methoxybenzoic acid
CID 104665678
5-chloro-2-(2-ethoxy-2-oxoethoxy)-3-methoxybenzoic acid
CID 113438814
5-chloro-2-(cyclobutylmethoxy)-3-methoxybenzoic acid
CID 113438811
(5-chloro-3-methoxy-2-prop-2-ynoxyphenyl)methanamine
CID 104664287
5-chloro-2-(cyclohexylmethoxy)-3-methoxybenzoic acid
CID 104665725
2-[(E)-2-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid
CID 167887565
5-chloro-3-methoxy-2-pentan-3-yloxybenzoic acid
CID 104665804

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-methoxy-2-prop-2-ynoxybenzoic acid?
The IUPAC name of 5-chloro-3-methoxy-2-prop-2-ynoxybenzoic acid (CID 19693334) is 5-chloro-3-methoxy-2-prop-2-ynoxybenzoic acid.
What is the SMILES notation for 5-chloro-3-methoxy-2-prop-2-ynoxybenzoic acid?
The canonical SMILES for 5-chloro-3-methoxy-2-prop-2-ynoxybenzoic acid is C#CCOc1c(OC)cc(Cl)cc1C(=O)O.
What is the InChIKey of 5-chloro-3-methoxy-2-prop-2-ynoxybenzoic acid?
The InChIKey is TYXBSMARPMPDPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClO4/c1-3-4-16-10-8(11(13)14)5-7(12)6-9(10)15-2/h1,5-6H,4H2,2H3,(H,13,14).
What are the key properties of 5-chloro-3-methoxy-2-prop-2-ynoxybenzoic acid?
5-chloro-3-methoxy-2-prop-2-ynoxybenzoic acid has a molecular weight of 240.64 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-methoxy-2-prop-2-ynoxybenzoic acid is sourced from PubChem (CID 19693334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).