(3-methoxycarbonylnaphthalen-2-yl) 2-chloropyridine-3-carboxylate

C18H12ClNO4 — CID 52896231

IUPAC(3-methoxycarbonylnaphthalen-2-yl) 2-chloropyridine-3-carboxylate
SMILESCOC(=O)c1cc2ccccc2cc1OC(=O)c1cccnc1Cl
InChIInChI=1S/C18H12ClNO4/c1-23-17(21)14-9-11-5-2-3-6-12(11)10-15(14)24-18(22)13-7-4-8-20-16(13)19/h2-10H,1H3
InChIKeyXJZHIQJMWZUOAK-UHFFFAOYSA-N
MW341.75 g/mol
LogP3.89
Rot. Bonds3

About (3-methoxycarbonylnaphthalen-2-yl) 2-chloropyridine-3-carboxylate

(3-methoxycarbonylnaphthalen-2-yl) 2-chloropyridine-3-carboxylate (PubChem CID 52896231) has the molecular formula C18H12ClNO4 and a molecular weight of 341.75 g/mol. Its IUPAC name is (3-methoxycarbonylnaphthalen-2-yl) 2-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name(3-methoxycarbonylnaphthalen-2-yl) 2-chloropyridine-3-carboxylate
PubChem CID52896231
Molecular FormulaC18H12ClNO4
Molecular Weight341.75 g/mol
Exact Mass341.05
IUPAC Name(3-methoxycarbonylnaphthalen-2-yl) 2-chloropyridine-3-carboxylate
SMILESCOC(=O)c1cc2ccccc2cc1OC(=O)c1cccnc1Cl
InChIInChI=1S/C18H12ClNO4/c1-23-17(21)14-9-11-5-2-3-6-12(11)10-15(14)24-18(22)13-7-4-8-20-16(13)19/h2-10H,1H3
InChIKeyXJZHIQJMWZUOAK-UHFFFAOYSA-N
XLogP3.89
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.75
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

cyclohexane;methyl 2-chloropyridine-3-carboxylate
CID 175229380
methyl 2-[(2-chloropyridine-3-carbonyl)amino]benzoate
CID 4051547
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
CID 2689451
[4-[2-[4-(2-chloropyridine-3-carbonyl)oxy-3-methylphenyl]propan-2-yl]-2-methylphenyl] 2-chloropyridine-3-carboxylate
CID 2402982
methyl 3-(3-fluorobenzoyl)oxynaphthalene-2-carboxylate
CID 8911360
methyl 3-(4-chlorobut-2-enoxy)naphthalene-2-carboxylate
CID 77051609
(2-methoxyphenyl) 3-ethoxynaphthalene-2-carboxylate
CID 24505759
methyl 4,6-bis(2-chloro-3-pyridinyl)-2-methylpyridine-3-carboxylate
CID 10571417
[2-(2-methoxyphenyl)-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 7867502
diquinolin-8-yl benzene-1,2-dicarboxylate
CID 154085915
methyl 2-methylpyridine-3-carboxylate
CID 7015327
methyl 2-[(2-chloro-3-pyridinyl)sulfonylamino]benzoate
CID 43422913

Frequently Asked Questions

What is the IUPAC name of (3-methoxycarbonylnaphthalen-2-yl) 2-chloropyridine-3-carboxylate?
The IUPAC name of (3-methoxycarbonylnaphthalen-2-yl) 2-chloropyridine-3-carboxylate (CID 52896231) is (3-methoxycarbonylnaphthalen-2-yl) 2-chloropyridine-3-carboxylate.
What is the SMILES notation for (3-methoxycarbonylnaphthalen-2-yl) 2-chloropyridine-3-carboxylate?
The canonical SMILES for (3-methoxycarbonylnaphthalen-2-yl) 2-chloropyridine-3-carboxylate is COC(=O)c1cc2ccccc2cc1OC(=O)c1cccnc1Cl.
What is the InChIKey of (3-methoxycarbonylnaphthalen-2-yl) 2-chloropyridine-3-carboxylate?
The InChIKey is XJZHIQJMWZUOAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClNO4/c1-23-17(21)14-9-11-5-2-3-6-12(11)10-15(14)24-18(22)13-7-4-8-20-16(13)19/h2-10H,1H3.
What are the key properties of (3-methoxycarbonylnaphthalen-2-yl) 2-chloropyridine-3-carboxylate?
(3-methoxycarbonylnaphthalen-2-yl) 2-chloropyridine-3-carboxylate has a molecular weight of 341.75 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxycarbonylnaphthalen-2-yl) 2-chloropyridine-3-carboxylate is sourced from PubChem (CID 52896231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).