2-chloroethyl 2-methoxy-2-naphthalen-1-ylpropanoate

C16H17ClO3 — CID 67769540

IUPAC2-chloroethyl 2-methoxy-2-naphthalen-1-ylpropanoate
SMILESCOC(C)(C(=O)OCCCl)c1cccc2ccccc12
InChIInChI=1S/C16H17ClO3/c1-16(19-2,15(18)20-11-10-17)14-9-5-7-12-6-3-4-8-13(12)14/h3-9H,10-11H2,1-2H3
InChIKeyAUJLGMORYOSBBD-UHFFFAOYSA-N
MW292.76 g/mol
LogP3.48
Rot. Bonds5

About 2-chloroethyl 2-methoxy-2-naphthalen-1-ylpropanoate

2-chloroethyl 2-methoxy-2-naphthalen-1-ylpropanoate (PubChem CID 67769540) has the molecular formula C16H17ClO3 and a molecular weight of 292.76 g/mol. Its IUPAC name is 2-chloroethyl 2-methoxy-2-naphthalen-1-ylpropanoate.

Molecular Properties

Compound Name2-chloroethyl 2-methoxy-2-naphthalen-1-ylpropanoate
PubChem CID67769540
Molecular FormulaC16H17ClO3
Molecular Weight292.76 g/mol
Exact Mass292.09
IUPAC Name2-chloroethyl 2-methoxy-2-naphthalen-1-ylpropanoate
SMILESCOC(C)(C(=O)OCCCl)c1cccc2ccccc12
InChIInChI=1S/C16H17ClO3/c1-16(19-2,15(18)20-11-10-17)14-9-5-7-12-6-3-4-8-13(12)14/h3-9H,10-11H2,1-2H3
InChIKeyAUJLGMORYOSBBD-UHFFFAOYSA-N
XLogP3.48
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.76
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2-chlorophenyl)-phenylmethyl] (2S)-2-methoxy-2-naphthalen-1-ylpropanoate
CID 102381389
[(1S,2E,6Z)-1-deuterio-3,7,11-trimethyldodeca-2,6,10-trienyl] (2S)-2-methoxy-2-naphthalen-1-ylpropanoate
CID 119080188
2-chloroethyl 2-methyl-2-phenylpropanoate
CID 12842805
ethyl 2-amino-2-naphthalen-1-ylpropanoate
CID 60796061
methyl 3-amino-3-naphthalen-1-ylbutanoate
CID 79849227
(12R)-12-[(2R)-2-methoxy-2-naphthalen-1-ylpropanoyl]oxyoctadecanoic acid
CID 101471350
[(4S)-dec-1-yn-4-yl] (2R)-2-methoxy-2-naphthalen-1-ylpropanoate
CID 101437820
2-oxononadecan-10-yl (2S)-2-methoxy-2-naphthalen-1-ylpropanoate
CID 102393098
3-hydroxy-3-naphthalen-1-ylbutanoic acid
CID 598604
(2S)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2-methoxy-2-naphthalen-1-ylpropanamide
CID 101263292
2-methyl-2-naphthalen-1-ylbutanoyl chloride
CID 117047849
2,3-dimethyl-3-naphthalen-1-ylbutan-2-ol
CID 140553457

Frequently Asked Questions

What is the IUPAC name of 2-chloroethyl 2-methoxy-2-naphthalen-1-ylpropanoate?
The IUPAC name of 2-chloroethyl 2-methoxy-2-naphthalen-1-ylpropanoate (CID 67769540) is 2-chloroethyl 2-methoxy-2-naphthalen-1-ylpropanoate.
What is the SMILES notation for 2-chloroethyl 2-methoxy-2-naphthalen-1-ylpropanoate?
The canonical SMILES for 2-chloroethyl 2-methoxy-2-naphthalen-1-ylpropanoate is COC(C)(C(=O)OCCCl)c1cccc2ccccc12.
What is the InChIKey of 2-chloroethyl 2-methoxy-2-naphthalen-1-ylpropanoate?
The InChIKey is AUJLGMORYOSBBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClO3/c1-16(19-2,15(18)20-11-10-17)14-9-5-7-12-6-3-4-8-13(12)14/h3-9H,10-11H2,1-2H3.
What are the key properties of 2-chloroethyl 2-methoxy-2-naphthalen-1-ylpropanoate?
2-chloroethyl 2-methoxy-2-naphthalen-1-ylpropanoate has a molecular weight of 292.76 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethyl 2-methoxy-2-naphthalen-1-ylpropanoate is sourced from PubChem (CID 67769540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).