1-chloro-3-(6,7-dimethoxynaphthalen-1-yl)oxypropan-2-ol

C15H17ClO4 — CID 154143132

IUPAC1-chloro-3-(6,7-dimethoxynaphthalen-1-yl)oxypropan-2-ol
SMILESCOc1cc2cccc(OCC(O)CCl)c2cc1OC
InChIInChI=1S/C15H17ClO4/c1-18-14-6-10-4-3-5-13(20-9-11(17)8-16)12(10)7-15(14)19-2/h3-7,11,17H,8-9H2,1-2H3
InChIKeyJYJCMNGOURBDDH-UHFFFAOYSA-N
MW296.75 g/mol
LogP2.84
Rot. Bonds6

About 1-chloro-3-(6,7-dimethoxynaphthalen-1-yl)oxypropan-2-ol

1-chloro-3-(6,7-dimethoxynaphthalen-1-yl)oxypropan-2-ol (PubChem CID 154143132) has the molecular formula C15H17ClO4 and a molecular weight of 296.75 g/mol. Its IUPAC name is 1-chloro-3-(6,7-dimethoxynaphthalen-1-yl)oxypropan-2-ol.

Molecular Properties

Compound Name1-chloro-3-(6,7-dimethoxynaphthalen-1-yl)oxypropan-2-ol
PubChem CID154143132
Molecular FormulaC15H17ClO4
Molecular Weight296.75 g/mol
Exact Mass296.08
IUPAC Name1-chloro-3-(6,7-dimethoxynaphthalen-1-yl)oxypropan-2-ol
SMILESCOc1cc2cccc(OCC(O)CCl)c2cc1OC
InChIInChI=1S/C15H17ClO4/c1-18-14-6-10-4-3-5-13(20-9-11(17)8-16)12(10)7-15(14)19-2/h3-7,11,17H,8-9H2,1-2H3
InChIKeyJYJCMNGOURBDDH-UHFFFAOYSA-N
XLogP2.84
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.75
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3-chloro-2-hydroxypropoxy)-1-benzofuran-2-carbonitrile
CID 10037817
(2R)-1-chloro-3-(2-phenylphenoxy)propan-2-ol
CID 124571669
3-(2-methoxyphenoxy)propane-1,2-diol
CID 3516
methyl 4-hydroxy-2-methylidene-5-naphthalen-1-yloxypentanoate
CID 174959812
(2S)-1-chloro-3-(2,5-dimethylphenoxy)propan-2-ol
CID 101343601
(2R)-3-(2-chloro-6-methoxyphenoxy)propane-1,2-diol
CID 141307295
1-[1,1,1,2,3,3,3-heptadeuteriopropan-2-yl-(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]-3-naphthalen-1-yloxypropan-2-ol
CID 162641225
1-chloro-3-(5-chloro-2-methylphenoxy)propan-2-ol
CID 112560845
4-amino-1-naphthalen-1-yloxybutan-2-ol
CID 86215876
2-amino-3-(2,3-dimethoxyphenoxy)propan-1-ol
CID 112512175
1-[6-(hydroxymethyl)-7-methoxynaphthalen-1-yl]oxy-2-methylpropan-2-ol
CID 149240662
7-iodo-1,6-dimethoxynaphthalene
CID 14004783

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(6,7-dimethoxynaphthalen-1-yl)oxypropan-2-ol?
The IUPAC name of 1-chloro-3-(6,7-dimethoxynaphthalen-1-yl)oxypropan-2-ol (CID 154143132) is 1-chloro-3-(6,7-dimethoxynaphthalen-1-yl)oxypropan-2-ol.
What is the SMILES notation for 1-chloro-3-(6,7-dimethoxynaphthalen-1-yl)oxypropan-2-ol?
The canonical SMILES for 1-chloro-3-(6,7-dimethoxynaphthalen-1-yl)oxypropan-2-ol is COc1cc2cccc(OCC(O)CCl)c2cc1OC.
What is the InChIKey of 1-chloro-3-(6,7-dimethoxynaphthalen-1-yl)oxypropan-2-ol?
The InChIKey is JYJCMNGOURBDDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClO4/c1-18-14-6-10-4-3-5-13(20-9-11(17)8-16)12(10)7-15(14)19-2/h3-7,11,17H,8-9H2,1-2H3.
What are the key properties of 1-chloro-3-(6,7-dimethoxynaphthalen-1-yl)oxypropan-2-ol?
1-chloro-3-(6,7-dimethoxynaphthalen-1-yl)oxypropan-2-ol has a molecular weight of 296.75 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(6,7-dimethoxynaphthalen-1-yl)oxypropan-2-ol is sourced from PubChem (CID 154143132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).