3-(3-chloro-4-methoxyphenyl)prop-2-ynoic acid

C10H7ClO3 — CID 82077988

IUPAC3-(3-chloro-4-methoxyphenyl)prop-2-ynoic acid
SMILESCOc1ccc(C#CC(=O)O)cc1Cl
InChIInChI=1S/C10H7ClO3/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2,4,6H,1H3,(H,12,13)
InChIKeyUYARHRWCZDWSHH-UHFFFAOYSA-N
MW210.62 g/mol
LogP1.78
Rot. Bonds1

About 3-(3-chloro-4-methoxyphenyl)prop-2-ynoic acid

3-(3-chloro-4-methoxyphenyl)prop-2-ynoic acid (PubChem CID 82077988) has the molecular formula C10H7ClO3 and a molecular weight of 210.62 g/mol. Its IUPAC name is 3-(3-chloro-4-methoxyphenyl)prop-2-ynoic acid.

Molecular Properties

Compound Name3-(3-chloro-4-methoxyphenyl)prop-2-ynoic acid
PubChem CID82077988
Molecular FormulaC10H7ClO3
Molecular Weight210.62 g/mol
Exact Mass210.01
IUPAC Name3-(3-chloro-4-methoxyphenyl)prop-2-ynoic acid
SMILESCOc1ccc(C#CC(=O)O)cc1Cl
InChIInChI=1S/C10H7ClO3/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2,4,6H,1H3,(H,12,13)
InChIKeyUYARHRWCZDWSHH-UHFFFAOYSA-N
XLogP1.78
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.62
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methoxy-3-methylphenyl)prop-2-ynoic acid
CID 39238188
3-(4-fluoro-3-methoxyphenyl)prop-2-ynoic acid
CID 81284235
2-chloro-4-(3-chloroprop-1-ynyl)-1-methoxybenzene
CID 60801453
3-(3-chloro-4-methoxyphenyl)prop-2-yn-1-amine
CID 60802193
3-(3-chloro-4-methoxyphenyl)-1-phenylprop-2-yn-1-ol
CID 58626146
3-(3-chloro-4-methoxyphenyl)-1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]prop-2-yn-1-one
CID 72696770
1-(3-chloro-4-methoxyphenyl)-3-(dimethylamino)prop-2-yn-1-one
CID 116825445
4-(3-chloro-4-methoxyphenyl)-2,4-dioxobutanoic acid
CID 10422570
1-(3-chloro-4-methoxyphenyl)-3-methylsulfanylpropan-1-one
CID 116830849
2-amino-1-(3-chloro-4-methoxyphenyl)ethanone
CID 79002249
1-(3-chloro-4-methoxyphenyl)-2-phenylethanone
CID 18756159
2-[(3-chloro-4-methoxyphenyl)methyl]propanedioic acid
CID 82121039

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methoxyphenyl)prop-2-ynoic acid?
The IUPAC name of 3-(3-chloro-4-methoxyphenyl)prop-2-ynoic acid (CID 82077988) is 3-(3-chloro-4-methoxyphenyl)prop-2-ynoic acid.
What is the SMILES notation for 3-(3-chloro-4-methoxyphenyl)prop-2-ynoic acid?
The canonical SMILES for 3-(3-chloro-4-methoxyphenyl)prop-2-ynoic acid is COc1ccc(C#CC(=O)O)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-methoxyphenyl)prop-2-ynoic acid?
The InChIKey is UYARHRWCZDWSHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClO3/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2,4,6H,1H3,(H,12,13).
What are the key properties of 3-(3-chloro-4-methoxyphenyl)prop-2-ynoic acid?
3-(3-chloro-4-methoxyphenyl)prop-2-ynoic acid has a molecular weight of 210.62 g/mol, XLogP of 1.78, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methoxyphenyl)prop-2-ynoic acid is sourced from PubChem (CID 82077988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).