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

C14H11Cl2NO3 — CID 114929160

IUPAC(3-methoxyphenyl)methyl 2,5-dichloropyridine-4-carboxylate
SMILESCOc1cccc(COC(=O)c2cc(Cl)ncc2Cl)c1
InChIInChI=1S/C14H11Cl2NO3/c1-19-10-4-2-3-9(5-10)8-20-14(18)11-6-13(16)17-7-12(11)15/h2-7H,8H2,1H3
InChIKeyHNNJTBXIWDBLBV-UHFFFAOYSA-N
MW312.15 g/mol
LogP3.75
Rot. Bonds4

About (3-methoxyphenyl)methyl 2,5-dichloropyridine-4-carboxylate

(3-methoxyphenyl)methyl 2,5-dichloropyridine-4-carboxylate (PubChem CID 114929160) has the molecular formula C14H11Cl2NO3 and a molecular weight of 312.15 g/mol. Its IUPAC name is (3-methoxyphenyl)methyl 2,5-dichloropyridine-4-carboxylate.

Molecular Properties

Compound Name(3-methoxyphenyl)methyl 2,5-dichloropyridine-4-carboxylate
PubChem CID114929160
Molecular FormulaC14H11Cl2NO3
Molecular Weight312.15 g/mol
Exact Mass311.01
IUPAC Name(3-methoxyphenyl)methyl 2,5-dichloropyridine-4-carboxylate
SMILESCOc1cccc(COC(=O)c2cc(Cl)ncc2Cl)c1
InChIInChI=1S/C14H11Cl2NO3/c1-19-10-4-2-3-9(5-10)8-20-14(18)11-6-13(16)17-7-12(11)15/h2-7H,8H2,1H3
InChIKeyHNNJTBXIWDBLBV-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

(4-methoxyphenyl)methyl 2,5-dichloropyridine-4-carboxylate
CID 114929193
2,5-dichloro-N-[(3-methoxyphenyl)methyl]-N-methylpyridine-4-carboxamide
CID 114917457
(3-methoxyphenyl)methyl 6-chloropyridazine-3-carboxylate
CID 63841488
(3-methoxyphenyl)methyl 2-fluorobenzoate
CID 57332820
(3-methoxyphenyl)methyl 2,5-dimethylfuran-3-carboxylate
CID 78789323
(3-methoxyphenyl)methyl 2-amino-3-bromobenzoate
CID 61235590
(3-chlorophenyl)methyl 3-methoxybenzoate
CID 91715053
(3-methoxyphenyl)methyl N-propan-2-ylcarbamate
CID 23548690
4-chloro-6-[(3-methoxyphenyl)methoxy]pyrimidin-2-amine
CID 80740138
(3-methoxyphenyl)methyl 2-fluoro-5-sulfanylbenzoate
CID 107018266
2-chloro-6-[(3-methoxyphenyl)methoxy]pyridine-4-carboxylic acid
CID 43343574
2-chloro-5-[(3-methoxyphenyl)methoxymethyl]pyrazine
CID 103054759

Frequently Asked Questions

What is the IUPAC name of (3-methoxyphenyl)methyl 2,5-dichloropyridine-4-carboxylate?
The IUPAC name of (3-methoxyphenyl)methyl 2,5-dichloropyridine-4-carboxylate (CID 114929160) is (3-methoxyphenyl)methyl 2,5-dichloropyridine-4-carboxylate.
What is the SMILES notation for (3-methoxyphenyl)methyl 2,5-dichloropyridine-4-carboxylate?
The canonical SMILES for (3-methoxyphenyl)methyl 2,5-dichloropyridine-4-carboxylate is COc1cccc(COC(=O)c2cc(Cl)ncc2Cl)c1.
What is the InChIKey of (3-methoxyphenyl)methyl 2,5-dichloropyridine-4-carboxylate?
The InChIKey is HNNJTBXIWDBLBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2NO3/c1-19-10-4-2-3-9(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 (3-methoxyphenyl)methyl 2,5-dichloropyridine-4-carboxylate?
(3-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 (3-methoxyphenyl)methyl 2,5-dichloropyridine-4-carboxylate is sourced from PubChem (CID 114929160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).