N-[(E)-3-(4-methylanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide

C21H17N3O5 — CID 5442613

IUPACN-[(E)-3-(4-methylanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide
SMILESCc1ccc(NC(=O)/C(=C\c2ccc([N+](=O)[O-])cc2)NC(=O)c2ccco2)cc1
InChIInChI=1S/C21H17N3O5/c1-14-4-8-16(9-5-14)22-20(25)18(23-21(26)19-3-2-12-29-19)13-15-6-10-17(11-7-15)24(27)28/h2-13H,1H3,(H,22,25)(H,23,26)/b18-13+
InChIKeyHTRPRRUTXIRFCG-QGOAFFKASA-N
MW391.38 g/mol
LogP3.91
Rot. Bonds6

About N-[(E)-3-(4-methylanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide

N-[(E)-3-(4-methylanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide (PubChem CID 5442613) has the molecular formula C21H17N3O5 and a molecular weight of 391.38 g/mol. Its IUPAC name is N-[(E)-3-(4-methylanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-3-(4-methylanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide
PubChem CID5442613
Molecular FormulaC21H17N3O5
Molecular Weight391.38 g/mol
Exact Mass391.12
IUPAC NameN-[(E)-3-(4-methylanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide
SMILESCc1ccc(NC(=O)/C(=C\c2ccc([N+](=O)[O-])cc2)NC(=O)c2ccco2)cc1
InChIInChI=1S/C21H17N3O5/c1-14-4-8-16(9-5-14)22-20(25)18(23-21(26)19-3-2-12-29-19)13-15-6-10-17(11-7-15)24(27)28/h2-13H,1H3,(H,22,25)(H,23,26)/b18-13+
InChIKeyHTRPRRUTXIRFCG-QGOAFFKASA-N
XLogP3.91
TPSA114.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-[[2-(furan-2-carbonylamino)-3-(4-nitrophenyl)prop-2-enoyl]amino]acetate
CID 7007049
N-[(E)-3-anilino-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide
CID 5442602
N-[(E)-3-(4-methoxyanilino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide
CID 5338409
(2S)-2-[[(Z)-2-(furan-2-carbonylamino)-3-(4-nitrophenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 2267738
4-butyl-N-[(Z)-1-(4-methylphenyl)-3-(4-nitroanilino)-3-oxoprop-1-en-2-yl]benzamide
CID 46496844
N-[3-morpholin-4-yl-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide
CID 1163109
N-[(E)-1-(4-bromophenyl)-3-(3-methylanilino)-3-oxoprop-1-en-2-yl]furan-2-carboxamide
CID 5441805
N-[3-(4-chloroanilino)-3-oxo-1-phenylprop-1-en-2-yl]furan-2-carboxamide
CID 4585499
N-[(Z)-1-(4-nitrophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]furan-2-carboxamide
CID 24789734
N-[(Z)-3-(4-fluoroanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-3-methylbenzamide
CID 46497162
N-[(Z)-3-(4-bromoanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-3-methylbenzamide
CID 46497157
N-[(E)-1-(4-methoxyphenyl)-3-(3-methylanilino)-3-oxoprop-1-en-2-yl]furan-2-carboxamide
CID 5331919

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-(4-methylanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide?
The IUPAC name of N-[(E)-3-(4-methylanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide (CID 5442613) is N-[(E)-3-(4-methylanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide.
What is the SMILES notation for N-[(E)-3-(4-methylanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide?
The canonical SMILES for N-[(E)-3-(4-methylanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide is Cc1ccc(NC(=O)/C(=C\c2ccc([N+](=O)[O-])cc2)NC(=O)c2ccco2)cc1.
What is the InChIKey of N-[(E)-3-(4-methylanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide?
The InChIKey is HTRPRRUTXIRFCG-QGOAFFKASA-N. The full InChI is InChI=1S/C21H17N3O5/c1-14-4-8-16(9-5-14)22-20(25)18(23-21(26)19-3-2-12-29-19)13-15-6-10-17(11-7-15)24(27)28/h2-13H,1H3,(H,22,25)(H,23,26)/b18-13+.
What are the key properties of N-[(E)-3-(4-methylanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide?
N-[(E)-3-(4-methylanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide has a molecular weight of 391.38 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-(4-methylanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide is sourced from PubChem (CID 5442613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).