4-[4-(3-chloro-1,2-dihydroxypropyl)phenyl]butanoic acid

C13H17ClO4 — CID 171862895

IUPAC4-[4-(3-chloro-1,2-dihydroxypropyl)phenyl]butanoic acid
SMILESO=C(O)CCCc1ccc(C(O)C(O)CCl)cc1
InChIInChI=1S/C13H17ClO4/c14-8-11(15)13(18)10-6-4-9(5-7-10)2-1-3-12(16)17/h4-7,11,13,15,18H,1-3,8H2,(H,16,17)
InChIKeyUFIOHSKQUHWQNX-UHFFFAOYSA-N
MW272.73 g/mol
LogP1.73
Rot. Bonds7

About 4-[4-(3-chloro-1,2-dihydroxypropyl)phenyl]butanoic acid

4-[4-(3-chloro-1,2-dihydroxypropyl)phenyl]butanoic acid (PubChem CID 171862895) has the molecular formula C13H17ClO4 and a molecular weight of 272.73 g/mol. Its IUPAC name is 4-[4-(3-chloro-1,2-dihydroxypropyl)phenyl]butanoic acid.

Molecular Properties

Compound Name4-[4-(3-chloro-1,2-dihydroxypropyl)phenyl]butanoic acid
PubChem CID171862895
Molecular FormulaC13H17ClO4
Molecular Weight272.73 g/mol
Exact Mass272.08
IUPAC Name4-[4-(3-chloro-1,2-dihydroxypropyl)phenyl]butanoic acid
SMILESO=C(O)CCCc1ccc(C(O)C(O)CCl)cc1
InChIInChI=1S/C13H17ClO4/c14-8-11(15)13(18)10-6-4-9(5-7-10)2-1-3-12(16)17/h4-7,11,13,15,18H,1-3,8H2,(H,16,17)
InChIKeyUFIOHSKQUHWQNX-UHFFFAOYSA-N
XLogP1.73
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.73
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(3-chloro-1,2-dihydroxypropyl)phenyl]acetic acid
CID 171862336
1-(4-butylphenyl)-3-chloropropane-1,2-diol
CID 171862284
4-[4-[1,2-dihydroxy-4-(methylamino)butyl]phenyl]butanoic acid
CID 171891079
4-[4-(1-aminopropan-2-yl)phenyl]butanoic acid
CID 57275186
(5R)-5-(4-butylphenyl)-5-hydroxypentanoic acid
CID 28931398
(1R,2R)-3-chloro-1-phenylpropane-1,2-diol
CID 129404895
4-[4-[bis(chloromethyl)amino]phenyl]butanoic acid
CID 58706117
3,4-dihydroxy-4-[4-(2-hydroxyethyl)phenyl]butanoic acid
CID 171877617
4-(4-bromo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)butanoic acid
CID 50940550
4-(4-iodophenyl)butanoic acid
CID 4645427
4-[4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]phenyl]butanoic acid
CID 170835035
5-hydroxy-5-(4-propylphenyl)pentanoic acid
CID 43117855

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-chloro-1,2-dihydroxypropyl)phenyl]butanoic acid?
The IUPAC name of 4-[4-(3-chloro-1,2-dihydroxypropyl)phenyl]butanoic acid (CID 171862895) is 4-[4-(3-chloro-1,2-dihydroxypropyl)phenyl]butanoic acid.
What is the SMILES notation for 4-[4-(3-chloro-1,2-dihydroxypropyl)phenyl]butanoic acid?
The canonical SMILES for 4-[4-(3-chloro-1,2-dihydroxypropyl)phenyl]butanoic acid is O=C(O)CCCc1ccc(C(O)C(O)CCl)cc1.
What is the InChIKey of 4-[4-(3-chloro-1,2-dihydroxypropyl)phenyl]butanoic acid?
The InChIKey is UFIOHSKQUHWQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO4/c14-8-11(15)13(18)10-6-4-9(5-7-10)2-1-3-12(16)17/h4-7,11,13,15,18H,1-3,8H2,(H,16,17).
What are the key properties of 4-[4-(3-chloro-1,2-dihydroxypropyl)phenyl]butanoic acid?
4-[4-(3-chloro-1,2-dihydroxypropyl)phenyl]butanoic acid has a molecular weight of 272.73 g/mol, XLogP of 1.73, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-chloro-1,2-dihydroxypropyl)phenyl]butanoic acid is sourced from PubChem (CID 171862895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).