(E)-N-(3-bromophenyl)-3-[5-(4-chloro-2-nitrophenyl)furan-2-yl]prop-2-enamide

C19H12BrClN2O4 — CID 51057414

IUPAC(E)-N-(3-bromophenyl)-3-[5-(4-chloro-2-nitrophenyl)furan-2-yl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(-c2ccc(Cl)cc2[N+](=O)[O-])o1)Nc1cccc(Br)c1
InChIInChI=1S/C19H12BrClN2O4/c20-12-2-1-3-14(10-12)22-19(24)9-6-15-5-8-18(27-15)16-7-4-13(21)11-17(16)23(25)26/h1-11H,(H,22,24)/b9-6+
InChIKeyGSJWZLDFWLZMAU-RMKNXTFCSA-N
MW447.67 g/mol
LogP5.92
Rot. Bonds5

About (E)-N-(3-bromophenyl)-3-[5-(4-chloro-2-nitrophenyl)furan-2-yl]prop-2-enamide

(E)-N-(3-bromophenyl)-3-[5-(4-chloro-2-nitrophenyl)furan-2-yl]prop-2-enamide (PubChem CID 51057414) has the molecular formula C19H12BrClN2O4 and a molecular weight of 447.67 g/mol. Its IUPAC name is (E)-N-(3-bromophenyl)-3-[5-(4-chloro-2-nitrophenyl)furan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(3-bromophenyl)-3-[5-(4-chloro-2-nitrophenyl)furan-2-yl]prop-2-enamide
PubChem CID51057414
Molecular FormulaC19H12BrClN2O4
Molecular Weight447.67 g/mol
Exact Mass445.97
IUPAC Name(E)-N-(3-bromophenyl)-3-[5-(4-chloro-2-nitrophenyl)furan-2-yl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(-c2ccc(Cl)cc2[N+](=O)[O-])o1)Nc1cccc(Br)c1
InChIInChI=1S/C19H12BrClN2O4/c20-12-2-1-3-14(10-12)22-19(24)9-6-15-5-8-18(27-15)16-7-4-13(21)11-17(16)23(25)26/h1-11H,(H,22,24)/b9-6+
InChIKeyGSJWZLDFWLZMAU-RMKNXTFCSA-N
XLogP5.92
TPSA85.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.67
LogP ≤ 55.92
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

(E)-3-[5-(4-chloro-2-nitrophenyl)furan-2-yl]prop-2-enehydrazide
CID 91675713
(E)-3-[5-(4-bromo-2-nitrophenyl)furan-2-yl]prop-2-enehydrazide
CID 91675716
(E)-N-(2,5-dichlorophenyl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamide
CID 1244901
3-[[(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]benzoic acid
CID 28686262
(E)-3-[5-(4-bromo-2-nitrophenyl)furan-2-yl]prop-2-enoyl chloride
CID 91675715
3-acetamido-N-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 3917613
3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-(4-methyl-2-nitrophenyl)prop-2-enamide
CID 3275053
(E)-3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-(4-methoxy-3,5-dinitrophenyl)prop-2-enamide
CID 17050535
2-hydroxy-4-[[(E)-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]benzoic acid
CID 28686416
3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-pyridin-3-ylprop-2-enamide
CID 1363914
(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-pyridin-3-ylprop-2-enamide
CID 1363916
(E)-N-hydroxy-3-[5-(2-methyl-3-nitrophenyl)furan-2-yl]prop-2-enamide
CID 91678271

Frequently Asked Questions

What is the IUPAC name of (E)-N-(3-bromophenyl)-3-[5-(4-chloro-2-nitrophenyl)furan-2-yl]prop-2-enamide?
The IUPAC name of (E)-N-(3-bromophenyl)-3-[5-(4-chloro-2-nitrophenyl)furan-2-yl]prop-2-enamide (CID 51057414) is (E)-N-(3-bromophenyl)-3-[5-(4-chloro-2-nitrophenyl)furan-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-(3-bromophenyl)-3-[5-(4-chloro-2-nitrophenyl)furan-2-yl]prop-2-enamide?
The canonical SMILES for (E)-N-(3-bromophenyl)-3-[5-(4-chloro-2-nitrophenyl)furan-2-yl]prop-2-enamide is O=C(/C=C/c1ccc(-c2ccc(Cl)cc2[N+](=O)[O-])o1)Nc1cccc(Br)c1.
What is the InChIKey of (E)-N-(3-bromophenyl)-3-[5-(4-chloro-2-nitrophenyl)furan-2-yl]prop-2-enamide?
The InChIKey is GSJWZLDFWLZMAU-RMKNXTFCSA-N. The full InChI is InChI=1S/C19H12BrClN2O4/c20-12-2-1-3-14(10-12)22-19(24)9-6-15-5-8-18(27-15)16-7-4-13(21)11-17(16)23(25)26/h1-11H,(H,22,24)/b9-6+.
What are the key properties of (E)-N-(3-bromophenyl)-3-[5-(4-chloro-2-nitrophenyl)furan-2-yl]prop-2-enamide?
(E)-N-(3-bromophenyl)-3-[5-(4-chloro-2-nitrophenyl)furan-2-yl]prop-2-enamide has a molecular weight of 447.67 g/mol, XLogP of 5.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3-bromophenyl)-3-[5-(4-chloro-2-nitrophenyl)furan-2-yl]prop-2-enamide is sourced from PubChem (CID 51057414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).