2-[3-(3-chloro-1,2-dihydroxypropyl)-4-methoxyphenyl]acetic acid

C12H15ClO5 — CID 171862925

IUPAC2-[3-(3-chloro-1,2-dihydroxypropyl)-4-methoxyphenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)cc1C(O)C(O)CCl
InChIInChI=1S/C12H15ClO5/c1-18-10-3-2-7(5-11(15)16)4-8(10)12(17)9(14)6-13/h2-4,9,12,14,17H,5-6H2,1H3,(H,15,16)
InChIKeyUYRRQOLODMUHNP-UHFFFAOYSA-N
MW274.70 g/mol
LogP0.96
Rot. Bonds6

About 2-[3-(3-chloro-1,2-dihydroxypropyl)-4-methoxyphenyl]acetic acid

2-[3-(3-chloro-1,2-dihydroxypropyl)-4-methoxyphenyl]acetic acid (PubChem CID 171862925) has the molecular formula C12H15ClO5 and a molecular weight of 274.70 g/mol. Its IUPAC name is 2-[3-(3-chloro-1,2-dihydroxypropyl)-4-methoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-(3-chloro-1,2-dihydroxypropyl)-4-methoxyphenyl]acetic acid
PubChem CID171862925
Molecular FormulaC12H15ClO5
Molecular Weight274.70 g/mol
Exact Mass274.06
IUPAC Name2-[3-(3-chloro-1,2-dihydroxypropyl)-4-methoxyphenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)cc1C(O)C(O)CCl
InChIInChI=1S/C12H15ClO5/c1-18-10-3-2-7(5-11(15)16)4-8(10)12(17)9(14)6-13/h2-4,9,12,14,17H,5-6H2,1H3,(H,15,16)
InChIKeyUYRRQOLODMUHNP-UHFFFAOYSA-N
XLogP0.96
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.70
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[5-(carboxymethyl)-2-methoxyphenyl]-3,4-dihydroxybutanoic acid
CID 171878567
2-[4-methoxy-3-(1,2,3-trihydroxypropyl)phenyl]acetic acid
CID 170818730
3-chloro-1-(2,4,5-trimethoxyphenyl)propane-1,2-diol
CID 171863317
2-[4-(3-chloro-1,2-dihydroxypropyl)phenyl]acetic acid
CID 171862336
2-(3-ethoxy-4-methoxyphenyl)acetic acid
CID 7144569
2-(3-iodo-4-methoxyphenyl)acetic acid
CID 13353983
2-[3-(iodomethyl)-4-methoxyphenyl]acetic acid
CID 147269305
2-[3-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-4-fluorophenyl]acetic acid
CID 171896129
4-(4-methoxy-3-propan-2-ylphenyl)butanoic acid
CID 10060027
2-[(4-methoxy-3-propan-2-ylphenyl)methoxy]acetic acid
CID 94769293
2-[3-(4-chlorobut-1-ynyl)-4-methoxyphenyl]acetic acid
CID 170468567
2-(4-hydroxy-3-methoxyphenyl)acetic acid;hydrate
CID 141474134

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-chloro-1,2-dihydroxypropyl)-4-methoxyphenyl]acetic acid?
The IUPAC name of 2-[3-(3-chloro-1,2-dihydroxypropyl)-4-methoxyphenyl]acetic acid (CID 171862925) is 2-[3-(3-chloro-1,2-dihydroxypropyl)-4-methoxyphenyl]acetic acid.
What is the SMILES notation for 2-[3-(3-chloro-1,2-dihydroxypropyl)-4-methoxyphenyl]acetic acid?
The canonical SMILES for 2-[3-(3-chloro-1,2-dihydroxypropyl)-4-methoxyphenyl]acetic acid is COc1ccc(CC(=O)O)cc1C(O)C(O)CCl.
What is the InChIKey of 2-[3-(3-chloro-1,2-dihydroxypropyl)-4-methoxyphenyl]acetic acid?
The InChIKey is UYRRQOLODMUHNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO5/c1-18-10-3-2-7(5-11(15)16)4-8(10)12(17)9(14)6-13/h2-4,9,12,14,17H,5-6H2,1H3,(H,15,16).
What are the key properties of 2-[3-(3-chloro-1,2-dihydroxypropyl)-4-methoxyphenyl]acetic acid?
2-[3-(3-chloro-1,2-dihydroxypropyl)-4-methoxyphenyl]acetic acid has a molecular weight of 274.70 g/mol, XLogP of 0.96, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-chloro-1,2-dihydroxypropyl)-4-methoxyphenyl]acetic acid is sourced from PubChem (CID 171862925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).