1-[4-(difluoromethoxy)phenyl]ethyl 6-chloropyridine-3-carboxylate

C15H12ClF2NO3 — CID 60589424

IUPAC1-[4-(difluoromethoxy)phenyl]ethyl 6-chloropyridine-3-carboxylate
SMILESCC(OC(=O)c1ccc(Cl)nc1)c1ccc(OC(F)F)cc1
InChIInChI=1S/C15H12ClF2NO3/c1-9(10-2-5-12(6-3-10)22-15(17)18)21-14(20)11-4-7-13(16)19-8-11/h2-9,15H,1H3
InChIKeyDTDDPXGQFULOQJ-UHFFFAOYSA-N
MW327.71 g/mol
LogP4.25
Rot. Bonds5

About 1-[4-(difluoromethoxy)phenyl]ethyl 6-chloropyridine-3-carboxylate

1-[4-(difluoromethoxy)phenyl]ethyl 6-chloropyridine-3-carboxylate (PubChem CID 60589424) has the molecular formula C15H12ClF2NO3 and a molecular weight of 327.71 g/mol. Its IUPAC name is 1-[4-(difluoromethoxy)phenyl]ethyl 6-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name1-[4-(difluoromethoxy)phenyl]ethyl 6-chloropyridine-3-carboxylate
PubChem CID60589424
Molecular FormulaC15H12ClF2NO3
Molecular Weight327.71 g/mol
Exact Mass327.05
IUPAC Name1-[4-(difluoromethoxy)phenyl]ethyl 6-chloropyridine-3-carboxylate
SMILESCC(OC(=O)c1ccc(Cl)nc1)c1ccc(OC(F)F)cc1
InChIInChI=1S/C15H12ClF2NO3/c1-9(10-2-5-12(6-3-10)22-15(17)18)21-14(20)11-4-7-13(16)19-8-11/h2-9,15H,1H3
InChIKeyDTDDPXGQFULOQJ-UHFFFAOYSA-N
XLogP4.25
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.71
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[4-(difluoromethoxy)phenyl]ethyl 6-chloropyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethoxy)phenyl]ethyl 6-chloropyridine-3-carboxylate?
The IUPAC name of 1-[4-(difluoromethoxy)phenyl]ethyl 6-chloropyridine-3-carboxylate (CID 60589424) is 1-[4-(difluoromethoxy)phenyl]ethyl 6-chloropyridine-3-carboxylate.
What is the SMILES notation for 1-[4-(difluoromethoxy)phenyl]ethyl 6-chloropyridine-3-carboxylate?
The canonical SMILES for 1-[4-(difluoromethoxy)phenyl]ethyl 6-chloropyridine-3-carboxylate is CC(OC(=O)c1ccc(Cl)nc1)c1ccc(OC(F)F)cc1.
What is the InChIKey of 1-[4-(difluoromethoxy)phenyl]ethyl 6-chloropyridine-3-carboxylate?
The InChIKey is DTDDPXGQFULOQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF2NO3/c1-9(10-2-5-12(6-3-10)22-15(17)18)21-14(20)11-4-7-13(16)19-8-11/h2-9,15H,1H3.
What are the key properties of 1-[4-(difluoromethoxy)phenyl]ethyl 6-chloropyridine-3-carboxylate?
1-[4-(difluoromethoxy)phenyl]ethyl 6-chloropyridine-3-carboxylate has a molecular weight of 327.71 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethoxy)phenyl]ethyl 6-chloropyridine-3-carboxylate is sourced from PubChem (CID 60589424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).