methyl 3-(4-chlorobut-2-enoxy)naphthalene-2-carboxylate

C16H15ClO3 — CID 77051609

IUPACmethyl 3-(4-chlorobut-2-enoxy)naphthalene-2-carboxylate
SMILESCOC(=O)c1cc2ccccc2cc1OCC=CCCl
InChIInChI=1S/C16H15ClO3/c1-19-16(18)14-10-12-6-2-3-7-13(12)11-15(14)20-9-5-4-8-17/h2-7,10-11H,8-9H2,1H3
InChIKeyOYIDDRGPUDQMJP-UHFFFAOYSA-N
MW290.75 g/mol
LogP3.80
Rot. Bonds5

About methyl 3-(4-chlorobut-2-enoxy)naphthalene-2-carboxylate

methyl 3-(4-chlorobut-2-enoxy)naphthalene-2-carboxylate (PubChem CID 77051609) has the molecular formula C16H15ClO3 and a molecular weight of 290.75 g/mol. Its IUPAC name is methyl 3-(4-chlorobut-2-enoxy)naphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-chlorobut-2-enoxy)naphthalene-2-carboxylate
PubChem CID77051609
Molecular FormulaC16H15ClO3
Molecular Weight290.75 g/mol
Exact Mass290.07
IUPAC Namemethyl 3-(4-chlorobut-2-enoxy)naphthalene-2-carboxylate
SMILESCOC(=O)c1cc2ccccc2cc1OCC=CCCl
InChIInChI=1S/C16H15ClO3/c1-19-16(18)14-10-12-6-2-3-7-13(12)11-15(14)20-9-5-4-8-17/h2-7,10-11H,8-9H2,1H3
InChIKeyOYIDDRGPUDQMJP-UHFFFAOYSA-N
XLogP3.80
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.75
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(4-chlorobut-2-enoxy)benzoate
CID 77051271
1-[2-[(Z)-4-chlorobut-2-enoxy]phenyl]ethanone
CID 67710478
methyl 2-(4-methoxybut-2-enoxy)benzoate
CID 54063780
methyl 3-methoxy-7-phenylmethoxynaphthalene-2-carboxylate
CID 54308363
methyl 7-bromo-3-phenylmethoxynaphthalene-2-carboxylate
CID 166501120
(3-methoxycarbonylnaphthalen-2-yl) 2-chloropyridine-3-carboxylate
CID 52896231
methyl 2-[(3-ethoxynaphthalene-2-carbonyl)amino]benzoate
CID 18093375
methyl 3-[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethoxy]naphthalene-2-carboxylate
CID 51924023
methyl 2-[(E)-but-2-enoxy]-5-methylbenzoate
CID 59878705
methyl 2-chloro-5-(3-chloroprop-1-enyl)benzoate
CID 169477809
(2-methoxyphenyl) 3-ethoxynaphthalene-2-carboxylate
CID 24505759
ethane;methyl 3-iodonaphthalene-2-carboxylate
CID 91057809

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-chlorobut-2-enoxy)naphthalene-2-carboxylate?
The IUPAC name of methyl 3-(4-chlorobut-2-enoxy)naphthalene-2-carboxylate (CID 77051609) is methyl 3-(4-chlorobut-2-enoxy)naphthalene-2-carboxylate.
What is the SMILES notation for methyl 3-(4-chlorobut-2-enoxy)naphthalene-2-carboxylate?
The canonical SMILES for methyl 3-(4-chlorobut-2-enoxy)naphthalene-2-carboxylate is COC(=O)c1cc2ccccc2cc1OCC=CCCl.
What is the InChIKey of methyl 3-(4-chlorobut-2-enoxy)naphthalene-2-carboxylate?
The InChIKey is OYIDDRGPUDQMJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClO3/c1-19-16(18)14-10-12-6-2-3-7-13(12)11-15(14)20-9-5-4-8-17/h2-7,10-11H,8-9H2,1H3.
What are the key properties of methyl 3-(4-chlorobut-2-enoxy)naphthalene-2-carboxylate?
methyl 3-(4-chlorobut-2-enoxy)naphthalene-2-carboxylate has a molecular weight of 290.75 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-chlorobut-2-enoxy)naphthalene-2-carboxylate is sourced from PubChem (CID 77051609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).