N-[3-anilino-1-(5-nitrofuran-2-yl)-3-oxoprop-1-en-2-yl]-2,4-dichlorobenzamide

C20H13Cl2N3O5 — CID 1359375

IUPACN-[3-anilino-1-(5-nitrofuran-2-yl)-3-oxoprop-1-en-2-yl]-2,4-dichlorobenzamide
SMILESO=C(Nc1ccccc1)C(=Cc1ccc([N+](=O)[O-])o1)NC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C20H13Cl2N3O5/c21-12-6-8-15(16(22)10-12)19(26)24-17(11-14-7-9-18(30-14)25(28)29)20(27)23-13-4-2-1-3-5-13/h1-11H,(H,23,27)(H,24,26)
InChIKeyZOHPESZPZYUPME-UHFFFAOYSA-N
MW446.25 g/mol
LogP4.90
Rot. Bonds6

About N-[3-anilino-1-(5-nitrofuran-2-yl)-3-oxoprop-1-en-2-yl]-2,4-dichlorobenzamide

N-[3-anilino-1-(5-nitrofuran-2-yl)-3-oxoprop-1-en-2-yl]-2,4-dichlorobenzamide (PubChem CID 1359375) has the molecular formula C20H13Cl2N3O5 and a molecular weight of 446.25 g/mol. Its IUPAC name is N-[3-anilino-1-(5-nitrofuran-2-yl)-3-oxoprop-1-en-2-yl]-2,4-dichlorobenzamide.

Molecular Properties

Compound NameN-[3-anilino-1-(5-nitrofuran-2-yl)-3-oxoprop-1-en-2-yl]-2,4-dichlorobenzamide
PubChem CID1359375
Molecular FormulaC20H13Cl2N3O5
Molecular Weight446.25 g/mol
Exact Mass445.02
IUPAC NameN-[3-anilino-1-(5-nitrofuran-2-yl)-3-oxoprop-1-en-2-yl]-2,4-dichlorobenzamide
SMILESO=C(Nc1ccccc1)C(=Cc1ccc([N+](=O)[O-])o1)NC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C20H13Cl2N3O5/c21-12-6-8-15(16(22)10-12)19(26)24-17(11-14-7-9-18(30-14)25(28)29)20(27)23-13-4-2-1-3-5-13/h1-11H,(H,23,27)(H,24,26)
InChIKeyZOHPESZPZYUPME-UHFFFAOYSA-N
XLogP4.90
TPSA114.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.25
LogP ≤ 54.90
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

N-[(E)-3-anilino-1-(5-nitrofuran-2-yl)-3-oxoprop-1-en-2-yl]-3-bromobenzamide
CID 5498000
2,4-dichloro-N-[(5-nitrofuran-2-yl)methylideneamino]benzamide
CID 825585
2-chloro-N-[(Z)-3-(4-methylanilino)-1-(5-methylfuran-2-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 2241478
1-[(2,4-dichlorobenzoyl)amino]-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]urea
CID 73053560
2,4-dichloro-N-[(E)-1-(furan-2-yl)-3-(methylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 5403893
2-chloro-N-[(Z)-3-(2,4-dichloroanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-fluorobenzamide
CID 46497221
N-[(Z)-3-[4-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]anilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22787716
2,4-dichloro-N-[(Z)-3-oxo-1-phenyl-3-(propan-2-ylamino)prop-1-en-2-yl]benzamide
CID 20834599
5-chloro-2-methoxy-N-[(Z)-3-(3-nitroanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 46497337
N-[(Z)-3-(4-chloroanilino)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 86942191
(E)-2-[(5-nitrofuran-2-carbonyl)amino]-3-(5-phenylfuran-2-yl)prop-2-enoic acid
CID 22148599
5-chloro-2-nitro-N-phenylbenzamide
CID 4135938

Frequently Asked Questions

What is the IUPAC name of N-[3-anilino-1-(5-nitrofuran-2-yl)-3-oxoprop-1-en-2-yl]-2,4-dichlorobenzamide?
The IUPAC name of N-[3-anilino-1-(5-nitrofuran-2-yl)-3-oxoprop-1-en-2-yl]-2,4-dichlorobenzamide (CID 1359375) is N-[3-anilino-1-(5-nitrofuran-2-yl)-3-oxoprop-1-en-2-yl]-2,4-dichlorobenzamide.
What is the SMILES notation for N-[3-anilino-1-(5-nitrofuran-2-yl)-3-oxoprop-1-en-2-yl]-2,4-dichlorobenzamide?
The canonical SMILES for N-[3-anilino-1-(5-nitrofuran-2-yl)-3-oxoprop-1-en-2-yl]-2,4-dichlorobenzamide is O=C(Nc1ccccc1)C(=Cc1ccc([N+](=O)[O-])o1)NC(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of N-[3-anilino-1-(5-nitrofuran-2-yl)-3-oxoprop-1-en-2-yl]-2,4-dichlorobenzamide?
The InChIKey is ZOHPESZPZYUPME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl2N3O5/c21-12-6-8-15(16(22)10-12)19(26)24-17(11-14-7-9-18(30-14)25(28)29)20(27)23-13-4-2-1-3-5-13/h1-11H,(H,23,27)(H,24,26).
What are the key properties of N-[3-anilino-1-(5-nitrofuran-2-yl)-3-oxoprop-1-en-2-yl]-2,4-dichlorobenzamide?
N-[3-anilino-1-(5-nitrofuran-2-yl)-3-oxoprop-1-en-2-yl]-2,4-dichlorobenzamide has a molecular weight of 446.25 g/mol, XLogP of 4.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-anilino-1-(5-nitrofuran-2-yl)-3-oxoprop-1-en-2-yl]-2,4-dichlorobenzamide is sourced from PubChem (CID 1359375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).