(4-methoxyphenyl)methyl 2,5-dichloropyridine-4-carboxylate

C14H11Cl2NO3 — CID 114929193

IUPAC(4-methoxyphenyl)methyl 2,5-dichloropyridine-4-carboxylate
SMILESCOc1ccc(COC(=O)c2cc(Cl)ncc2Cl)cc1
InChIInChI=1S/C14H11Cl2NO3/c1-19-10-4-2-9(3-5-10)8-20-14(18)11-6-13(16)17-7-12(11)15/h2-7H,8H2,1H3
InChIKeySMPZNZIEXUPKQL-UHFFFAOYSA-N
MW312.15 g/mol
LogP3.75
Rot. Bonds4

About (4-methoxyphenyl)methyl 2,5-dichloropyridine-4-carboxylate

(4-methoxyphenyl)methyl 2,5-dichloropyridine-4-carboxylate (PubChem CID 114929193) has the molecular formula C14H11Cl2NO3 and a molecular weight of 312.15 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl 2,5-dichloropyridine-4-carboxylate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl 2,5-dichloropyridine-4-carboxylate
PubChem CID114929193
Molecular FormulaC14H11Cl2NO3
Molecular Weight312.15 g/mol
Exact Mass311.01
IUPAC Name(4-methoxyphenyl)methyl 2,5-dichloropyridine-4-carboxylate
SMILESCOc1ccc(COC(=O)c2cc(Cl)ncc2Cl)cc1
InChIInChI=1S/C14H11Cl2NO3/c1-19-10-4-2-9(3-5-10)8-20-14(18)11-6-13(16)17-7-12(11)15/h2-7H,8H2,1H3
InChIKeySMPZNZIEXUPKQL-UHFFFAOYSA-N
XLogP3.75
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.15
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-methoxyphenyl)methyl 2,5-dichloropyridine-4-carboxylate
CID 114929160
2-methoxyethyl 2,5-dichloropyridine-4-carboxylate
CID 114929181
(6-chloro-3-pyridinyl)methyl 6-methoxynaphthalene-2-carboxylate
CID 32810227
(4-methoxyphenyl)methyl 2-chloro-3,4-dimethylbenzoate
CID 58373857
(4-methoxyphenyl)methyl N-[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]carbamate
CID 134448147
(4-methoxyphenyl)methyl 3-methoxynaphthalene-2-carboxylate
CID 16578220
2,5-dichloro-N-[1-(4-methoxyphenyl)ethyl]pyridine-4-carboxamide
CID 114918638
(4-methoxyphenyl)methyl 5-amino-2-methylbenzoate
CID 61310472
(4-methoxyphenyl)methyl 5-amino-2-hydroxybenzoate
CID 61303104
(4-methoxyphenyl)methyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate
CID 16578079
(4-methoxyphenyl)methyl 4-amino-2,5-difluorobenzoate
CID 104700445
2,5-dichloro-N-[(3-methoxyphenyl)methyl]-N-methylpyridine-4-carboxamide
CID 114917457

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl 2,5-dichloropyridine-4-carboxylate?
The IUPAC name of (4-methoxyphenyl)methyl 2,5-dichloropyridine-4-carboxylate (CID 114929193) is (4-methoxyphenyl)methyl 2,5-dichloropyridine-4-carboxylate.
What is the SMILES notation for (4-methoxyphenyl)methyl 2,5-dichloropyridine-4-carboxylate?
The canonical SMILES for (4-methoxyphenyl)methyl 2,5-dichloropyridine-4-carboxylate is COc1ccc(COC(=O)c2cc(Cl)ncc2Cl)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl 2,5-dichloropyridine-4-carboxylate?
The InChIKey is SMPZNZIEXUPKQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2NO3/c1-19-10-4-2-9(3-5-10)8-20-14(18)11-6-13(16)17-7-12(11)15/h2-7H,8H2,1H3.
What are the key properties of (4-methoxyphenyl)methyl 2,5-dichloropyridine-4-carboxylate?
(4-methoxyphenyl)methyl 2,5-dichloropyridine-4-carboxylate has a molecular weight of 312.15 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl 2,5-dichloropyridine-4-carboxylate is sourced from PubChem (CID 114929193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).