(E)-3-[4-chloro-2-(3-ethoxypiperidin-1-yl)phenyl]prop-2-enoic acid

C16H20ClNO3 — CID 114858335

IUPAC(E)-3-[4-chloro-2-(3-ethoxypiperidin-1-yl)phenyl]prop-2-enoic acid
SMILESCCOC1CCCN(c2cc(Cl)ccc2/C=C/C(=O)O)C1
InChIInChI=1S/C16H20ClNO3/c1-2-21-14-4-3-9-18(11-14)15-10-13(17)7-5-12(15)6-8-16(19)20/h5-8,10,14H,2-4,9,11H2,1H3,(H,19,20)/b8-6+
InChIKeyRPOBKUWDPGVXJW-SOFGYWHQSA-N
MW309.79 g/mol
LogP3.44
Rot. Bonds5

About (E)-3-[4-chloro-2-(3-ethoxypiperidin-1-yl)phenyl]prop-2-enoic acid

(E)-3-[4-chloro-2-(3-ethoxypiperidin-1-yl)phenyl]prop-2-enoic acid (PubChem CID 114858335) has the molecular formula C16H20ClNO3 and a molecular weight of 309.79 g/mol. Its IUPAC name is (E)-3-[4-chloro-2-(3-ethoxypiperidin-1-yl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-chloro-2-(3-ethoxypiperidin-1-yl)phenyl]prop-2-enoic acid
PubChem CID114858335
Molecular FormulaC16H20ClNO3
Molecular Weight309.79 g/mol
Exact Mass309.11
IUPAC Name(E)-3-[4-chloro-2-(3-ethoxypiperidin-1-yl)phenyl]prop-2-enoic acid
SMILESCCOC1CCCN(c2cc(Cl)ccc2/C=C/C(=O)O)C1
InChIInChI=1S/C16H20ClNO3/c1-2-21-14-4-3-9-18(11-14)15-10-13(17)7-5-12(15)6-8-16(19)20/h5-8,10,14H,2-4,9,11H2,1H3,(H,19,20)/b8-6+
InChIKeyRPOBKUWDPGVXJW-SOFGYWHQSA-N
XLogP3.44
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.79
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-[4-chloro-2-(3-ethoxypiperidin-1-yl)phenyl]prop-2-enoic acid 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 (E)-3-[4-chloro-2-(3-ethoxypiperidin-1-yl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-chloro-2-(3-ethoxypiperidin-1-yl)phenyl]prop-2-enoic acid (CID 114858335) is (E)-3-[4-chloro-2-(3-ethoxypiperidin-1-yl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-chloro-2-(3-ethoxypiperidin-1-yl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-chloro-2-(3-ethoxypiperidin-1-yl)phenyl]prop-2-enoic acid is CCOC1CCCN(c2cc(Cl)ccc2/C=C/C(=O)O)C1.
What is the InChIKey of (E)-3-[4-chloro-2-(3-ethoxypiperidin-1-yl)phenyl]prop-2-enoic acid?
The InChIKey is RPOBKUWDPGVXJW-SOFGYWHQSA-N. The full InChI is InChI=1S/C16H20ClNO3/c1-2-21-14-4-3-9-18(11-14)15-10-13(17)7-5-12(15)6-8-16(19)20/h5-8,10,14H,2-4,9,11H2,1H3,(H,19,20)/b8-6+.
What are the key properties of (E)-3-[4-chloro-2-(3-ethoxypiperidin-1-yl)phenyl]prop-2-enoic acid?
(E)-3-[4-chloro-2-(3-ethoxypiperidin-1-yl)phenyl]prop-2-enoic acid has a molecular weight of 309.79 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-chloro-2-(3-ethoxypiperidin-1-yl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 114858335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).