4-chloro-1-(6-methoxynaphthalen-2-yl)butane-1,2-diol

C15H17ClO3 — CID 171894610

IUPAC4-chloro-1-(6-methoxynaphthalen-2-yl)butane-1,2-diol
SMILESCOc1ccc2cc(C(O)C(O)CCCl)ccc2c1
InChIInChI=1S/C15H17ClO3/c1-19-13-5-4-10-8-12(3-2-11(10)9-13)15(18)14(17)6-7-16/h2-5,8-9,14-15,17-18H,6-7H2,1H3
InChIKeyRRYPUINZNAIUMA-UHFFFAOYSA-N
MW280.75 g/mol
LogP2.87
Rot. Bonds5

About 4-chloro-1-(6-methoxynaphthalen-2-yl)butane-1,2-diol

4-chloro-1-(6-methoxynaphthalen-2-yl)butane-1,2-diol (PubChem CID 171894610) has the molecular formula C15H17ClO3 and a molecular weight of 280.75 g/mol. Its IUPAC name is 4-chloro-1-(6-methoxynaphthalen-2-yl)butane-1,2-diol.

Molecular Properties

Compound Name4-chloro-1-(6-methoxynaphthalen-2-yl)butane-1,2-diol
PubChem CID171894610
Molecular FormulaC15H17ClO3
Molecular Weight280.75 g/mol
Exact Mass280.09
IUPAC Name4-chloro-1-(6-methoxynaphthalen-2-yl)butane-1,2-diol
SMILESCOc1ccc2cc(C(O)C(O)CCCl)ccc2c1
InChIInChI=1S/C15H17ClO3/c1-19-13-5-4-10-8-12(3-2-11(10)9-13)15(18)14(17)6-7-16/h2-5,8-9,14-15,17-18H,6-7H2,1H3
InChIKeyRRYPUINZNAIUMA-UHFFFAOYSA-N
XLogP2.87
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.75
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(6-methoxynaphthalen-2-yl)-4-(methylamino)butane-1,2-diol
CID 171891027
2,2-dichloro-1-(6-methoxynaphthalen-2-yl)ethanol
CID 164892254
1-(6-methoxynaphthalen-2-yl)-3-(methylamino)propane-1,2-diol
CID 171858748
4-chloro-1-(4-chloro-3-methoxyphenyl)butane-1,2-diol
CID 171893697
3-azido-1-(6-methoxynaphthalen-2-yl)propane-1,2-diol
CID 170826831
(1R,2S)-2-amino-1-(6-methoxynaphthalen-2-yl)hexan-1-ol
CID 71503540
1-(4-methoxyphenyl)-4-sulfanylbutane-1,2-diol
CID 171873723
2-(6-methoxynaphthalen-2-yl)-4-methylpentan-3-ol
CID 79298435
1-(3-methoxyphenyl)butane-1,2,4-triol
CID 171871929
amino-(6-methoxynaphthalen-2-yl)methanol
CID 116939708
4-chloro-1-[3-methoxy-4-(trifluoromethyl)phenyl]butane-1,2-diol
CID 171894675
(1S)-2-amino-1-(6-methoxynaphthalen-2-yl)ethanol
CID 28743407

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(6-methoxynaphthalen-2-yl)butane-1,2-diol?
The IUPAC name of 4-chloro-1-(6-methoxynaphthalen-2-yl)butane-1,2-diol (CID 171894610) is 4-chloro-1-(6-methoxynaphthalen-2-yl)butane-1,2-diol.
What is the SMILES notation for 4-chloro-1-(6-methoxynaphthalen-2-yl)butane-1,2-diol?
The canonical SMILES for 4-chloro-1-(6-methoxynaphthalen-2-yl)butane-1,2-diol is COc1ccc2cc(C(O)C(O)CCCl)ccc2c1.
What is the InChIKey of 4-chloro-1-(6-methoxynaphthalen-2-yl)butane-1,2-diol?
The InChIKey is RRYPUINZNAIUMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClO3/c1-19-13-5-4-10-8-12(3-2-11(10)9-13)15(18)14(17)6-7-16/h2-5,8-9,14-15,17-18H,6-7H2,1H3.
What are the key properties of 4-chloro-1-(6-methoxynaphthalen-2-yl)butane-1,2-diol?
4-chloro-1-(6-methoxynaphthalen-2-yl)butane-1,2-diol has a molecular weight of 280.75 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(6-methoxynaphthalen-2-yl)butane-1,2-diol is sourced from PubChem (CID 171894610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).