N-[(E)-3-(benzylamino)-1-[5-(3,4-dichlorophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide

C28H22Cl2N2O3 — CID 6283138

IUPACN-[(E)-3-(benzylamino)-1-[5-(3,4-dichlorophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N/C(=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C28H22Cl2N2O3/c1-18-7-9-20(10-8-18)27(33)32-25(28(34)31-17-19-5-3-2-4-6-19)16-22-12-14-26(35-22)21-11-13-23(29)24(30)15-21/h2-16H,17H2,1H3,(H,31,34)(H,32,33)/b25-16+
InChIKeyZNHATVACJUBAHG-PCLIKHOPSA-N
MW505.40 g/mol
LogP6.65
Rot. Bonds7

About N-[(E)-3-(benzylamino)-1-[5-(3,4-dichlorophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide

N-[(E)-3-(benzylamino)-1-[5-(3,4-dichlorophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide (PubChem CID 6283138) has the molecular formula C28H22Cl2N2O3 and a molecular weight of 505.40 g/mol. Its IUPAC name is N-[(E)-3-(benzylamino)-1-[5-(3,4-dichlorophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[(E)-3-(benzylamino)-1-[5-(3,4-dichlorophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide
PubChem CID6283138
Molecular FormulaC28H22Cl2N2O3
Molecular Weight505.40 g/mol
Exact Mass504.10
IUPAC NameN-[(E)-3-(benzylamino)-1-[5-(3,4-dichlorophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N/C(=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C28H22Cl2N2O3/c1-18-7-9-20(10-8-18)27(33)32-25(28(34)31-17-19-5-3-2-4-6-19)16-22-12-14-26(35-22)21-11-13-23(29)24(30)15-21/h2-16H,17H2,1H3,(H,31,34)(H,32,33)/b25-16+
InChIKeyZNHATVACJUBAHG-PCLIKHOPSA-N
XLogP6.65
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.40
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(E)-3-(benzylamino)-1-[5-(3,4-dichlorophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide 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 N-[(E)-3-(benzylamino)-1-[5-(3,4-dichlorophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide?
The IUPAC name of N-[(E)-3-(benzylamino)-1-[5-(3,4-dichlorophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide (CID 6283138) is N-[(E)-3-(benzylamino)-1-[5-(3,4-dichlorophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide.
What is the SMILES notation for N-[(E)-3-(benzylamino)-1-[5-(3,4-dichlorophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide?
The canonical SMILES for N-[(E)-3-(benzylamino)-1-[5-(3,4-dichlorophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide is Cc1ccc(C(=O)N/C(=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)C(=O)NCc2ccccc2)cc1.
What is the InChIKey of N-[(E)-3-(benzylamino)-1-[5-(3,4-dichlorophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide?
The InChIKey is ZNHATVACJUBAHG-PCLIKHOPSA-N. The full InChI is InChI=1S/C28H22Cl2N2O3/c1-18-7-9-20(10-8-18)27(33)32-25(28(34)31-17-19-5-3-2-4-6-19)16-22-12-14-26(35-22)21-11-13-23(29)24(30)15-21/h2-16H,17H2,1H3,(H,31,34)(H,32,33)/b25-16+.
What are the key properties of N-[(E)-3-(benzylamino)-1-[5-(3,4-dichlorophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide?
N-[(E)-3-(benzylamino)-1-[5-(3,4-dichlorophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide has a molecular weight of 505.40 g/mol, XLogP of 6.65, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-(benzylamino)-1-[5-(3,4-dichlorophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide is sourced from PubChem (CID 6283138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).