4-chloro-1-quinolin-4-ylbutane-1,2-diol

C13H14ClNO2 — CID 171894027

IUPAC4-chloro-1-quinolin-4-ylbutane-1,2-diol
SMILESOC(CCCl)C(O)c1ccnc2ccccc12
InChIInChI=1S/C13H14ClNO2/c14-7-5-12(16)13(17)10-6-8-15-11-4-2-1-3-9(10)11/h1-4,6,8,12-13,16-17H,5,7H2
InChIKeyPEOVJHCJGDOHOB-UHFFFAOYSA-N
MW251.71 g/mol
LogP2.26
Rot. Bonds4

About 4-chloro-1-quinolin-4-ylbutane-1,2-diol

4-chloro-1-quinolin-4-ylbutane-1,2-diol (PubChem CID 171894027) has the molecular formula C13H14ClNO2 and a molecular weight of 251.71 g/mol. Its IUPAC name is 4-chloro-1-quinolin-4-ylbutane-1,2-diol.

Molecular Properties

Compound Name4-chloro-1-quinolin-4-ylbutane-1,2-diol
PubChem CID171894027
Molecular FormulaC13H14ClNO2
Molecular Weight251.71 g/mol
Exact Mass251.07
IUPAC Name4-chloro-1-quinolin-4-ylbutane-1,2-diol
SMILESOC(CCCl)C(O)c1ccnc2ccccc12
InChIInChI=1S/C13H14ClNO2/c14-7-5-12(16)13(17)10-6-8-15-11-4-2-1-3-9(10)11/h1-4,6,8,12-13,16-17H,5,7H2
InChIKeyPEOVJHCJGDOHOB-UHFFFAOYSA-N
XLogP2.26
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.71
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-chloro-1-quinolin-4-ylbutane-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-1-quinolin-4-ylpropane-1,3-diol
CID 66206365
S-(2,3-dihydroxy-3-quinolin-4-ylpropyl) ethanethioate
CID 170822161
(1R,2R,4S)-2,5-dimethyl-4-propyl-1-quinolin-4-ylheptan-1-ol;ethane
CID 142241706
3-amino-2-quinolin-4-ylpropan-1-ol
CID 63215939
(4R)-4-amino-4-quinolin-4-ylbutan-1-ol;hydrochloride
CID 171217020
CID 160608048
CID 160608048
3-methyl-1-quinolin-4-ylpentan-1-ol
CID 65149770
4-chloro-1-(2-methoxy-3-pyridinyl)butane-1,2-diol
CID 171893593
(2,5-difluorophenyl)-quinolin-4-ylmethanol
CID 63893789
(2-chlorophenyl)-quinolin-4-ylmethanamine
CID 105099870
2-(2,6-difluorophenyl)-1-quinolin-4-ylethanol
CID 114931016
2-methyl-1-quinolin-5-ylpentan-1-ol
CID 81216641

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-quinolin-4-ylbutane-1,2-diol?
The IUPAC name of 4-chloro-1-quinolin-4-ylbutane-1,2-diol (CID 171894027) is 4-chloro-1-quinolin-4-ylbutane-1,2-diol.
What is the SMILES notation for 4-chloro-1-quinolin-4-ylbutane-1,2-diol?
The canonical SMILES for 4-chloro-1-quinolin-4-ylbutane-1,2-diol is OC(CCCl)C(O)c1ccnc2ccccc12.
What is the InChIKey of 4-chloro-1-quinolin-4-ylbutane-1,2-diol?
The InChIKey is PEOVJHCJGDOHOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO2/c14-7-5-12(16)13(17)10-6-8-15-11-4-2-1-3-9(10)11/h1-4,6,8,12-13,16-17H,5,7H2.
What are the key properties of 4-chloro-1-quinolin-4-ylbutane-1,2-diol?
4-chloro-1-quinolin-4-ylbutane-1,2-diol has a molecular weight of 251.71 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-quinolin-4-ylbutane-1,2-diol is sourced from PubChem (CID 171894027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).