2-[3-(4-chlorobut-1-ynyl)-4-methoxyphenyl]acetic acid

C13H13ClO3 — CID 170468567

IUPAC2-[3-(4-chlorobut-1-ynyl)-4-methoxyphenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)cc1C#CCCCl
InChIInChI=1S/C13H13ClO3/c1-17-12-6-5-10(9-13(15)16)8-11(12)4-2-3-7-14/h5-6,8H,3,7,9H2,1H3,(H,15,16)
InChIKeyQPJOFBQVACAQQM-UHFFFAOYSA-N
MW252.70 g/mol
LogP2.30
Rot. Bonds4

About 2-[3-(4-chlorobut-1-ynyl)-4-methoxyphenyl]acetic acid

2-[3-(4-chlorobut-1-ynyl)-4-methoxyphenyl]acetic acid (PubChem CID 170468567) has the molecular formula C13H13ClO3 and a molecular weight of 252.70 g/mol. Its IUPAC name is 2-[3-(4-chlorobut-1-ynyl)-4-methoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-(4-chlorobut-1-ynyl)-4-methoxyphenyl]acetic acid
PubChem CID170468567
Molecular FormulaC13H13ClO3
Molecular Weight252.70 g/mol
Exact Mass252.06
IUPAC Name2-[3-(4-chlorobut-1-ynyl)-4-methoxyphenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)cc1C#CCCCl
InChIInChI=1S/C13H13ClO3/c1-17-12-6-5-10(9-13(15)16)8-11(12)4-2-3-7-14/h5-6,8H,3,7,9H2,1H3,(H,15,16)
InChIKeyQPJOFBQVACAQQM-UHFFFAOYSA-N
XLogP2.30
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chlorobut-1-ynyl)-4-methoxybenzaldehyde
CID 170468004
2-(3-iodo-4-methoxyphenyl)acetic acid
CID 13353983
2-[3-(iodomethyl)-4-methoxyphenyl]acetic acid
CID 147269305
2-(3-ethoxy-4-methoxyphenyl)acetic acid
CID 7144569
(E)-3-[5-(4-chlorobut-1-ynyl)-2-methoxyphenyl]prop-2-enoic acid
CID 170468623
2-[3-(3-chloro-1,2-dihydroxypropyl)-4-methoxyphenyl]acetic acid
CID 171862925
2-(4-hydroxy-3-methoxyphenyl)acetic acid;hydrate
CID 141474134
4-[2-methoxy-5-[[methyl(2-methylsulfanylethyl)amino]methyl]phenyl]but-3-yn-1-ol
CID 115987066
4-[2-methoxy-5-(3-methylbutan-2-ylsulfanylmethyl)phenyl]but-3-yn-1-ol
CID 107754533
2-(4-chlorobut-1-ynyl)-4,5-dimethoxybenzaldehyde
CID 170468560
1-[3-(4-bromobut-1-ynyl)-4-methoxyphenyl]ethanone
CID 170466623
2-(4-chlorobut-1-ynyl)-4-methyl-1-[(4-methylphenyl)methoxy]benzene
CID 60800112

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorobut-1-ynyl)-4-methoxyphenyl]acetic acid?
The IUPAC name of 2-[3-(4-chlorobut-1-ynyl)-4-methoxyphenyl]acetic acid (CID 170468567) is 2-[3-(4-chlorobut-1-ynyl)-4-methoxyphenyl]acetic acid.
What is the SMILES notation for 2-[3-(4-chlorobut-1-ynyl)-4-methoxyphenyl]acetic acid?
The canonical SMILES for 2-[3-(4-chlorobut-1-ynyl)-4-methoxyphenyl]acetic acid is COc1ccc(CC(=O)O)cc1C#CCCCl.
What is the InChIKey of 2-[3-(4-chlorobut-1-ynyl)-4-methoxyphenyl]acetic acid?
The InChIKey is QPJOFBQVACAQQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClO3/c1-17-12-6-5-10(9-13(15)16)8-11(12)4-2-3-7-14/h5-6,8H,3,7,9H2,1H3,(H,15,16).
What are the key properties of 2-[3-(4-chlorobut-1-ynyl)-4-methoxyphenyl]acetic acid?
2-[3-(4-chlorobut-1-ynyl)-4-methoxyphenyl]acetic acid has a molecular weight of 252.70 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorobut-1-ynyl)-4-methoxyphenyl]acetic acid is sourced from PubChem (CID 170468567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).