3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-(4-methyl-2-nitrophenyl)prop-2-enamide

C20H14Cl2N2O4 — CID 3275053

IUPAC3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-(4-methyl-2-nitrophenyl)prop-2-enamide
SMILESCc1ccc(NC(=O)C=Cc2ccc(-c3ccc(Cl)cc3Cl)o2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H14Cl2N2O4/c1-12-2-7-17(18(10-12)24(26)27)23-20(25)9-5-14-4-8-19(28-14)15-6-3-13(21)11-16(15)22/h2-11H,1H3,(H,23,25)
InChIKeyYARDKRDATWDBEN-UHFFFAOYSA-N
MW417.25 g/mol
LogP6.12
Rot. Bonds5

About 3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-(4-methyl-2-nitrophenyl)prop-2-enamide

3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-(4-methyl-2-nitrophenyl)prop-2-enamide (PubChem CID 3275053) has the molecular formula C20H14Cl2N2O4 and a molecular weight of 417.25 g/mol. Its IUPAC name is 3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-(4-methyl-2-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-(4-methyl-2-nitrophenyl)prop-2-enamide
PubChem CID3275053
Molecular FormulaC20H14Cl2N2O4
Molecular Weight417.25 g/mol
Exact Mass416.03
IUPAC Name3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-(4-methyl-2-nitrophenyl)prop-2-enamide
SMILESCc1ccc(NC(=O)C=Cc2ccc(-c3ccc(Cl)cc3Cl)o2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H14Cl2N2O4/c1-12-2-7-17(18(10-12)24(26)27)23-20(25)9-5-14-4-8-19(28-14)15-6-3-13(21)11-16(15)22/h2-11H,1H3,(H,23,25)
InChIKeyYARDKRDATWDBEN-UHFFFAOYSA-N
XLogP6.12
TPSA85.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.25
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-4-[[(E)-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]benzoic acid
CID 28686408
3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[(4-methyl-2-nitrophenyl)carbamothioyl]prop-2-enamide
CID 4694940
(E)-N-(2,5-dichlorophenyl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamide
CID 1244901
(E)-3-[5-(4-chloro-2-nitrophenyl)furan-2-yl]prop-2-enehydrazide
CID 91675713
3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-(2,4-dimethoxyphenyl)prop-2-enamide
CID 5014101
(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-(2,4-dimethoxyphenyl)prop-2-enamide
CID 6247958
(E)-N-[2-chloro-4-(trifluoromethyl)phenyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 17111307
3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-(4-methoxy-2-nitrophenyl)prop-2-enamide
CID 4680460
2-hydroxy-4-[[(E)-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]benzoic acid
CID 28686416
(E)-4-[5-(2,4-dichlorophenyl)furan-2-yl]but-3-en-2-one
CID 50884913
(E)-N-(3-bromophenyl)-3-[5-(4-chloro-2-nitrophenyl)furan-2-yl]prop-2-enamide
CID 51057414
N-[4-[[(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]-2-methylphenyl]benzamide
CID 17117580

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-(4-methyl-2-nitrophenyl)prop-2-enamide?
The IUPAC name of 3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-(4-methyl-2-nitrophenyl)prop-2-enamide (CID 3275053) is 3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-(4-methyl-2-nitrophenyl)prop-2-enamide.
What is the SMILES notation for 3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-(4-methyl-2-nitrophenyl)prop-2-enamide?
The canonical SMILES for 3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-(4-methyl-2-nitrophenyl)prop-2-enamide is Cc1ccc(NC(=O)C=Cc2ccc(-c3ccc(Cl)cc3Cl)o2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-(4-methyl-2-nitrophenyl)prop-2-enamide?
The InChIKey is YARDKRDATWDBEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2N2O4/c1-12-2-7-17(18(10-12)24(26)27)23-20(25)9-5-14-4-8-19(28-14)15-6-3-13(21)11-16(15)22/h2-11H,1H3,(H,23,25).
What are the key properties of 3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-(4-methyl-2-nitrophenyl)prop-2-enamide?
3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-(4-methyl-2-nitrophenyl)prop-2-enamide has a molecular weight of 417.25 g/mol, XLogP of 6.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-(4-methyl-2-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 3275053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).