2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N-(4-fluoro-3-methylphenyl)prop-2-enamide

C21H13Cl2FN2O2 — CID 171132338

IUPAC2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N-(4-fluoro-3-methylphenyl)prop-2-enamide
SMILESCc1cc(NC(=O)C(C#N)=Cc2ccc(-c3cc(Cl)ccc3Cl)o2)ccc1F
InChIInChI=1S/C21H13Cl2FN2O2/c1-12-8-15(3-6-19(12)24)26-21(27)13(11-25)9-16-4-7-20(28-16)17-10-14(22)2-5-18(17)23/h2-10H,1H3,(H,26,27)
InChIKeyFTVJYMXNDSTEHV-UHFFFAOYSA-N
MW415.25 g/mol
LogP6.25
Rot. Bonds4

About 2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N-(4-fluoro-3-methylphenyl)prop-2-enamide

2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N-(4-fluoro-3-methylphenyl)prop-2-enamide (PubChem CID 171132338) has the molecular formula C21H13Cl2FN2O2 and a molecular weight of 415.25 g/mol. Its IUPAC name is 2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N-(4-fluoro-3-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N-(4-fluoro-3-methylphenyl)prop-2-enamide
PubChem CID171132338
Molecular FormulaC21H13Cl2FN2O2
Molecular Weight415.25 g/mol
Exact Mass414.03
IUPAC Name2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N-(4-fluoro-3-methylphenyl)prop-2-enamide
SMILESCc1cc(NC(=O)C(C#N)=Cc2ccc(-c3cc(Cl)ccc3Cl)o2)ccc1F
InChIInChI=1S/C21H13Cl2FN2O2/c1-12-8-15(3-6-19(12)24)26-21(27)13(11-25)9-16-4-7-20(28-16)17-10-14(22)2-5-18(17)23/h2-10H,1H3,(H,26,27)
InChIKeyFTVJYMXNDSTEHV-UHFFFAOYSA-N
XLogP6.25
TPSA66.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.25
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N-(4-fluoro-3-methylphenyl)prop-2-enamide 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

(E)-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N-(3-fluorophenyl)prop-2-enamide
CID 18863483
(E)-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N-naphthalen-2-ylprop-2-enamide
CID 6197154
(E)-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N-(2,5-dimethylphenyl)prop-2-enamide
CID 18863426
(E)-N-(4-chlorophenyl)-2-cyano-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 1179037
(Z)-3-[5-(2-chloro-5-nitrophenyl)furan-2-yl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 2213374
4-chloro-3-[5-[2-cyano-3-(3,4-dichloroanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 3748048
(E)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-(3,4-dichlorophenyl)prop-2-enamide
CID 18863626
4-[5-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]-3-methylbenzoic acid
CID 1269349
2-[5-[3-(3-chloro-4-methylanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 1355661
2-chloro-5-[5-[2-cyano-3-(3,4-dimethylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 4582839
3-[5-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]furan-2-yl]-4-chlorobenzoic acid
CID 2023624
3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-cyano-N-phenylprop-2-enamide
CID 1187359

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N-(4-fluoro-3-methylphenyl)prop-2-enamide?
The IUPAC name of 2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N-(4-fluoro-3-methylphenyl)prop-2-enamide (CID 171132338) is 2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N-(4-fluoro-3-methylphenyl)prop-2-enamide.
What is the SMILES notation for 2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N-(4-fluoro-3-methylphenyl)prop-2-enamide?
The canonical SMILES for 2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N-(4-fluoro-3-methylphenyl)prop-2-enamide is Cc1cc(NC(=O)C(C#N)=Cc2ccc(-c3cc(Cl)ccc3Cl)o2)ccc1F.
What is the InChIKey of 2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N-(4-fluoro-3-methylphenyl)prop-2-enamide?
The InChIKey is FTVJYMXNDSTEHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl2FN2O2/c1-12-8-15(3-6-19(12)24)26-21(27)13(11-25)9-16-4-7-20(28-16)17-10-14(22)2-5-18(17)23/h2-10H,1H3,(H,26,27).
What are the key properties of 2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N-(4-fluoro-3-methylphenyl)prop-2-enamide?
2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N-(4-fluoro-3-methylphenyl)prop-2-enamide has a molecular weight of 415.25 g/mol, XLogP of 6.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N-(4-fluoro-3-methylphenyl)prop-2-enamide is sourced from PubChem (CID 171132338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).