2-[(E)-2-(3-chlorophenyl)-3-phenylprop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide

C25H21ClN2O3 — CID 71456615

IUPAC2-[(E)-2-(3-chlorophenyl)-3-phenylprop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide
SMILESO=C(NO)c1ccc2c(c1)CN(C(=O)/C(=C/c1ccccc1)c1cccc(Cl)c1)CC2
InChIInChI=1S/C25H21ClN2O3/c26-22-8-4-7-19(15-22)23(13-17-5-2-1-3-6-17)25(30)28-12-11-18-9-10-20(24(29)27-31)14-21(18)16-28/h1-10,13-15,31H,11-12,16H2,(H,27,29)/b23-13+
InChIKeyCVWVEOILYGGHQW-YDZHTSKRSA-N
MW432.91 g/mol
LogP4.58
Rot. Bonds4

About 2-[(E)-2-(3-chlorophenyl)-3-phenylprop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide

2-[(E)-2-(3-chlorophenyl)-3-phenylprop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide (PubChem CID 71456615) has the molecular formula C25H21ClN2O3 and a molecular weight of 432.91 g/mol. Its IUPAC name is 2-[(E)-2-(3-chlorophenyl)-3-phenylprop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide.

Molecular Properties

Compound Name2-[(E)-2-(3-chlorophenyl)-3-phenylprop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide
PubChem CID71456615
Molecular FormulaC25H21ClN2O3
Molecular Weight432.91 g/mol
Exact Mass432.12
IUPAC Name2-[(E)-2-(3-chlorophenyl)-3-phenylprop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide
SMILESO=C(NO)c1ccc2c(c1)CN(C(=O)/C(=C/c1ccccc1)c1cccc(Cl)c1)CC2
InChIInChI=1S/C25H21ClN2O3/c26-22-8-4-7-19(15-22)23(13-17-5-2-1-3-6-17)25(30)28-12-11-18-9-10-20(24(29)27-31)14-21(18)16-28/h1-10,13-15,31H,11-12,16H2,(H,27,29)/b23-13+
InChIKeyCVWVEOILYGGHQW-YDZHTSKRSA-N
XLogP4.58
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.91
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 2-[(E)-2-(3-chlorophenyl)-3-phenylprop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide 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 2-[(E)-2-(3-chlorophenyl)-3-phenylprop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The IUPAC name of 2-[(E)-2-(3-chlorophenyl)-3-phenylprop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide (CID 71456615) is 2-[(E)-2-(3-chlorophenyl)-3-phenylprop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide.
What is the SMILES notation for 2-[(E)-2-(3-chlorophenyl)-3-phenylprop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The canonical SMILES for 2-[(E)-2-(3-chlorophenyl)-3-phenylprop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide is O=C(NO)c1ccc2c(c1)CN(C(=O)/C(=C/c1ccccc1)c1cccc(Cl)c1)CC2.
What is the InChIKey of 2-[(E)-2-(3-chlorophenyl)-3-phenylprop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The InChIKey is CVWVEOILYGGHQW-YDZHTSKRSA-N. The full InChI is InChI=1S/C25H21ClN2O3/c26-22-8-4-7-19(15-22)23(13-17-5-2-1-3-6-17)25(30)28-12-11-18-9-10-20(24(29)27-31)14-21(18)16-28/h1-10,13-15,31H,11-12,16H2,(H,27,29)/b23-13+.
What are the key properties of 2-[(E)-2-(3-chlorophenyl)-3-phenylprop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide?
2-[(E)-2-(3-chlorophenyl)-3-phenylprop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide has a molecular weight of 432.91 g/mol, XLogP of 4.58, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(3-chlorophenyl)-3-phenylprop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide is sourced from PubChem (CID 71456615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).