2-[4-chloro-2-(1,2,4-trihydroxybutyl)phenyl]acetic acid

C12H15ClO5 — CID 171872843

IUPAC2-[4-chloro-2-(1,2,4-trihydroxybutyl)phenyl]acetic acid
SMILESO=C(O)Cc1ccc(Cl)cc1C(O)C(O)CCO
InChIInChI=1S/C12H15ClO5/c13-8-2-1-7(5-11(16)17)9(6-8)12(18)10(15)3-4-14/h1-2,6,10,12,14-15,18H,3-5H2,(H,16,17)
InChIKeyCUNSOEGMJWSSEM-UHFFFAOYSA-N
MW274.70 g/mol
LogP0.74
Rot. Bonds6

About 2-[4-chloro-2-(1,2,4-trihydroxybutyl)phenyl]acetic acid

2-[4-chloro-2-(1,2,4-trihydroxybutyl)phenyl]acetic acid (PubChem CID 171872843) has the molecular formula C12H15ClO5 and a molecular weight of 274.70 g/mol. Its IUPAC name is 2-[4-chloro-2-(1,2,4-trihydroxybutyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-(1,2,4-trihydroxybutyl)phenyl]acetic acid
PubChem CID171872843
Molecular FormulaC12H15ClO5
Molecular Weight274.70 g/mol
Exact Mass274.06
IUPAC Name2-[4-chloro-2-(1,2,4-trihydroxybutyl)phenyl]acetic acid
SMILESO=C(O)Cc1ccc(Cl)cc1C(O)C(O)CCO
InChIInChI=1S/C12H15ClO5/c13-8-2-1-7(5-11(16)17)9(6-8)12(18)10(15)3-4-14/h1-2,6,10,12,14-15,18H,3-5H2,(H,16,17)
InChIKeyCUNSOEGMJWSSEM-UHFFFAOYSA-N
XLogP0.74
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.70
LogP ≤ 50.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-2-(1,2,4-trihydroxybutyl)benzoic acid
CID 171872580
2-[4-chloro-2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)phenyl]acetic acid
CID 171897925
2-(1,2,4-trihydroxybutyl)terephthalic acid
CID 171873150
2-[5-chloro-2-[1,2-dihydroxy-3-(methylamino)propyl]phenyl]acetic acid
CID 171858485
2-[4-chloro-2-(hydroxymethyl)phenyl]acetic acid
CID 69113345
4-chloro-2-(3-chloro-1,2-dihydroxypropyl)benzoic acid
CID 171862312
1-(3-chloro-2,4-difluorophenyl)butane-1,2,4-triol
CID 171872120
1-(2,5-difluorophenyl)butane-1,2,4-triol
CID 171871871
4-chloro-1-[4-chloro-2-(hydroxymethyl)phenyl]butane-1,2-diol
CID 171893685
2-(4-chloro-2-fluorophenyl)acetic acid
CID 2757563
4-(5-chloro-2-cyanophenyl)-3,4-dihydroxybutanoic acid
CID 171877710
2-[5-chloro-2-(3-chloro-2-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134656021

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-(1,2,4-trihydroxybutyl)phenyl]acetic acid?
The IUPAC name of 2-[4-chloro-2-(1,2,4-trihydroxybutyl)phenyl]acetic acid (CID 171872843) is 2-[4-chloro-2-(1,2,4-trihydroxybutyl)phenyl]acetic acid.
What is the SMILES notation for 2-[4-chloro-2-(1,2,4-trihydroxybutyl)phenyl]acetic acid?
The canonical SMILES for 2-[4-chloro-2-(1,2,4-trihydroxybutyl)phenyl]acetic acid is O=C(O)Cc1ccc(Cl)cc1C(O)C(O)CCO.
What is the InChIKey of 2-[4-chloro-2-(1,2,4-trihydroxybutyl)phenyl]acetic acid?
The InChIKey is CUNSOEGMJWSSEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO5/c13-8-2-1-7(5-11(16)17)9(6-8)12(18)10(15)3-4-14/h1-2,6,10,12,14-15,18H,3-5H2,(H,16,17).
What are the key properties of 2-[4-chloro-2-(1,2,4-trihydroxybutyl)phenyl]acetic acid?
2-[4-chloro-2-(1,2,4-trihydroxybutyl)phenyl]acetic acid has a molecular weight of 274.70 g/mol, XLogP of 0.74, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-(1,2,4-trihydroxybutyl)phenyl]acetic acid is sourced from PubChem (CID 171872843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).