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

C14H15ClO2 — CID 171893987

IUPAC4-chloro-1-naphthalen-1-ylbutane-1,2-diol
SMILESOC(CCCl)C(O)c1cccc2ccccc12
InChIInChI=1S/C14H15ClO2/c15-9-8-13(16)14(17)12-7-3-5-10-4-1-2-6-11(10)12/h1-7,13-14,16-17H,8-9H2
InChIKeyFXQKHOAPFRFAIG-UHFFFAOYSA-N
MW250.72 g/mol
LogP2.86
Rot. Bonds4

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

4-chloro-1-naphthalen-1-ylbutane-1,2-diol (PubChem CID 171893987) has the molecular formula C14H15ClO2 and a molecular weight of 250.72 g/mol. Its IUPAC name is 4-chloro-1-naphthalen-1-ylbutane-1,2-diol.

Molecular Properties

Compound Name4-chloro-1-naphthalen-1-ylbutane-1,2-diol
PubChem CID171893987
Molecular FormulaC14H15ClO2
Molecular Weight250.72 g/mol
Exact Mass250.08
IUPAC Name4-chloro-1-naphthalen-1-ylbutane-1,2-diol
SMILESOC(CCCl)C(O)c1cccc2ccccc12
InChIInChI=1S/C14H15ClO2/c15-9-8-13(16)14(17)12-7-3-5-10-4-1-2-6-11(10)12/h1-7,13-14,16-17H,8-9H2
InChIKeyFXQKHOAPFRFAIG-UHFFFAOYSA-N
XLogP2.86
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.72
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S,2S)-1,2-dinaphthalen-1-ylethane-1,2-diol
CID 10470897
4-chloro-1-(8-chloronaphthalen-1-yl)butane-1,2-diol
CID 171894527
2,2-dichloro-1-naphthalen-1-ylethanol
CID 164892097
4-chloro-1-quinolin-4-ylbutane-1,2-diol
CID 171894027
5-chloro-1-naphthalen-1-ylpentan-1-ol
CID 102525591
3-(methylamino)-1-naphthalen-1-ylpropane-1,2-diol
CID 171858135
4-chloro-1-[3-(hydroxymethyl)-2-methylphenyl]butane-1,2-diol
CID 171893749
(1S)-2-chloro-1-naphthalen-1-ylethanol
CID 68839318
3,4-dihydroxy-4-naphthalen-1-ylbutanamide
CID 171899361
4-chloro-1-[2-(2-hydroxyethyl)phenyl]butane-1,2-diol
CID 171893748
2-(4-chloro-1,2-dihydroxybutyl)benzamide
CID 171894927
(S)-(2-chlorophenyl)-naphthalen-1-ylmethanol
CID 92533915

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-naphthalen-1-ylbutane-1,2-diol?
The IUPAC name of 4-chloro-1-naphthalen-1-ylbutane-1,2-diol (CID 171893987) is 4-chloro-1-naphthalen-1-ylbutane-1,2-diol.
What is the SMILES notation for 4-chloro-1-naphthalen-1-ylbutane-1,2-diol?
The canonical SMILES for 4-chloro-1-naphthalen-1-ylbutane-1,2-diol is OC(CCCl)C(O)c1cccc2ccccc12.
What is the InChIKey of 4-chloro-1-naphthalen-1-ylbutane-1,2-diol?
The InChIKey is FXQKHOAPFRFAIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClO2/c15-9-8-13(16)14(17)12-7-3-5-10-4-1-2-6-11(10)12/h1-7,13-14,16-17H,8-9H2.
What are the key properties of 4-chloro-1-naphthalen-1-ylbutane-1,2-diol?
4-chloro-1-naphthalen-1-ylbutane-1,2-diol has a molecular weight of 250.72 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-naphthalen-1-ylbutane-1,2-diol is sourced from PubChem (CID 171893987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).