[3-(3-chlorophenyl)cyclobutyl] (E)-3-(5-methoxy-3-pyridinyl)prop-2-enoate

C19H18ClNO3 — CID 166213160

IUPAC[3-(3-chlorophenyl)cyclobutyl] (E)-3-(5-methoxy-3-pyridinyl)prop-2-enoate
SMILESCOc1cncc(/C=C/C(=O)OC2CC(c3cccc(Cl)c3)C2)c1
InChIInChI=1S/C19H18ClNO3/c1-23-18-7-13(11-21-12-18)5-6-19(22)24-17-9-15(10-17)14-3-2-4-16(20)8-14/h2-8,11-12,15,17H,9-10H2,1H3/b6-5+
InChIKeyJTBXIRKVXDSULO-AATRIKPKSA-N
MW343.81 g/mol
LogP4.25
Rot. Bonds5

About [3-(3-chlorophenyl)cyclobutyl] (E)-3-(5-methoxy-3-pyridinyl)prop-2-enoate

[3-(3-chlorophenyl)cyclobutyl] (E)-3-(5-methoxy-3-pyridinyl)prop-2-enoate (PubChem CID 166213160) has the molecular formula C19H18ClNO3 and a molecular weight of 343.81 g/mol. Its IUPAC name is [3-(3-chlorophenyl)cyclobutyl] (E)-3-(5-methoxy-3-pyridinyl)prop-2-enoate.

Molecular Properties

Compound Name[3-(3-chlorophenyl)cyclobutyl] (E)-3-(5-methoxy-3-pyridinyl)prop-2-enoate
PubChem CID166213160
Molecular FormulaC19H18ClNO3
Molecular Weight343.81 g/mol
Exact Mass343.10
IUPAC Name[3-(3-chlorophenyl)cyclobutyl] (E)-3-(5-methoxy-3-pyridinyl)prop-2-enoate
SMILESCOc1cncc(/C=C/C(=O)OC2CC(c3cccc(Cl)c3)C2)c1
InChIInChI=1S/C19H18ClNO3/c1-23-18-7-13(11-21-12-18)5-6-19(22)24-17-9-15(10-17)14-3-2-4-16(20)8-14/h2-8,11-12,15,17H,9-10H2,1H3/b6-5+
InChIKeyJTBXIRKVXDSULO-AATRIKPKSA-N
XLogP4.25
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.81
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [3-(3-chlorophenyl)cyclobutyl] (E)-3-(5-methoxy-3-pyridinyl)prop-2-enoate 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 [3-(3-chlorophenyl)cyclobutyl] (E)-3-(5-methoxy-3-pyridinyl)prop-2-enoate?
The IUPAC name of [3-(3-chlorophenyl)cyclobutyl] (E)-3-(5-methoxy-3-pyridinyl)prop-2-enoate (CID 166213160) is [3-(3-chlorophenyl)cyclobutyl] (E)-3-(5-methoxy-3-pyridinyl)prop-2-enoate.
What is the SMILES notation for [3-(3-chlorophenyl)cyclobutyl] (E)-3-(5-methoxy-3-pyridinyl)prop-2-enoate?
The canonical SMILES for [3-(3-chlorophenyl)cyclobutyl] (E)-3-(5-methoxy-3-pyridinyl)prop-2-enoate is COc1cncc(/C=C/C(=O)OC2CC(c3cccc(Cl)c3)C2)c1.
What is the InChIKey of [3-(3-chlorophenyl)cyclobutyl] (E)-3-(5-methoxy-3-pyridinyl)prop-2-enoate?
The InChIKey is JTBXIRKVXDSULO-AATRIKPKSA-N. The full InChI is InChI=1S/C19H18ClNO3/c1-23-18-7-13(11-21-12-18)5-6-19(22)24-17-9-15(10-17)14-3-2-4-16(20)8-14/h2-8,11-12,15,17H,9-10H2,1H3/b6-5+.
What are the key properties of [3-(3-chlorophenyl)cyclobutyl] (E)-3-(5-methoxy-3-pyridinyl)prop-2-enoate?
[3-(3-chlorophenyl)cyclobutyl] (E)-3-(5-methoxy-3-pyridinyl)prop-2-enoate has a molecular weight of 343.81 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 [3-(3-chlorophenyl)cyclobutyl] (E)-3-(5-methoxy-3-pyridinyl)prop-2-enoate is sourced from PubChem (CID 166213160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).