3-phenylpropyl 4-chloropyridine-2-carboxylate

C15H14ClNO2 — CID 60656407

IUPAC3-phenylpropyl 4-chloropyridine-2-carboxylate
SMILESO=C(OCCCc1ccccc1)c1cc(Cl)ccn1
InChIInChI=1S/C15H14ClNO2/c16-13-8-9-17-14(11-13)15(18)19-10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-9,11H,4,7,10H2
InChIKeyMVALJAQRSYNNNF-UHFFFAOYSA-N
MW275.74 g/mol
LogP3.52
Rot. Bonds5

About 3-phenylpropyl 4-chloropyridine-2-carboxylate

3-phenylpropyl 4-chloropyridine-2-carboxylate (PubChem CID 60656407) has the molecular formula C15H14ClNO2 and a molecular weight of 275.74 g/mol. Its IUPAC name is 3-phenylpropyl 4-chloropyridine-2-carboxylate.

Molecular Properties

Compound Name3-phenylpropyl 4-chloropyridine-2-carboxylate
PubChem CID60656407
Molecular FormulaC15H14ClNO2
Molecular Weight275.74 g/mol
Exact Mass275.07
IUPAC Name3-phenylpropyl 4-chloropyridine-2-carboxylate
SMILESO=C(OCCCc1ccccc1)c1cc(Cl)ccn1
InChIInChI=1S/C15H14ClNO2/c16-13-8-9-17-14(11-13)15(18)19-10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-9,11H,4,7,10H2
InChIKeyMVALJAQRSYNNNF-UHFFFAOYSA-N
XLogP3.52
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.74
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-phenylpropyl 4-chloropyridine-2-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

bis(2-phenylethyl) pyridine-2,4-dicarboxylate
CID 69102039
2-(2-methoxyethoxy)ethyl 4-chloropyridine-2-carboxylate
CID 104567564
2-propan-2-yloxyethyl 4-chloropyridine-2-carboxylate
CID 60705355
3-phenylpropyl 4-chlorobenzoate
CID 576426
2-(2-methylpropoxy)ethyl 4-chloropyridine-2-carboxylate
CID 106450533
4-chloro-N-methyl-N-(4-phenylbutyl)pyridine-2-carboxamide
CID 60793876
(2-chlorophenyl)methyl 4-chloropyridine-2-carboxylate
CID 60630389
3-phenylpropyl 5-amino-2-chlorobenzoate
CID 61322590
2-O-butyl 6-O-(3-phenylpropyl) pyridine-2,6-dicarboxylate
CID 91710089
3-phenylpropyl 2-(aminomethyl)-1,3-thiazole-4-carboxylate
CID 66380535
cyclopropylmethyl 4-chloropyridine-2-carboxylate
CID 63840175
2-[5-chloro-2-(3-phenylpropoxy)phenyl]acetic acid
CID 10638258

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 4-chloropyridine-2-carboxylate?
The IUPAC name of 3-phenylpropyl 4-chloropyridine-2-carboxylate (CID 60656407) is 3-phenylpropyl 4-chloropyridine-2-carboxylate.
What is the SMILES notation for 3-phenylpropyl 4-chloropyridine-2-carboxylate?
The canonical SMILES for 3-phenylpropyl 4-chloropyridine-2-carboxylate is O=C(OCCCc1ccccc1)c1cc(Cl)ccn1.
What is the InChIKey of 3-phenylpropyl 4-chloropyridine-2-carboxylate?
The InChIKey is MVALJAQRSYNNNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO2/c16-13-8-9-17-14(11-13)15(18)19-10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-9,11H,4,7,10H2.
What are the key properties of 3-phenylpropyl 4-chloropyridine-2-carboxylate?
3-phenylpropyl 4-chloropyridine-2-carboxylate has a molecular weight of 275.74 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 4-chloropyridine-2-carboxylate is sourced from PubChem (CID 60656407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).