N-[(E)-3-anilino-1-(5-nitrofuran-2-yl)-3-oxoprop-1-en-2-yl]-3-bromobenzamide

C20H14BrN3O5 — CID 5498000

IUPACN-[(E)-3-anilino-1-(5-nitrofuran-2-yl)-3-oxoprop-1-en-2-yl]-3-bromobenzamide
SMILESO=C(Nc1ccccc1)/C(=C\c1ccc([N+](=O)[O-])o1)NC(=O)c1cccc(Br)c1
InChIInChI=1S/C20H14BrN3O5/c21-14-6-4-5-13(11-14)19(25)23-17(12-16-9-10-18(29-16)24(27)28)20(26)22-15-7-2-1-3-8-15/h1-12H,(H,22,26)(H,23,25)/b17-12+
InChIKeyRIGVSQQGWNPHPK-SFQUDFHCSA-N
MW456.25 g/mol
LogP4.36
Rot. Bonds6

About N-[(E)-3-anilino-1-(5-nitrofuran-2-yl)-3-oxoprop-1-en-2-yl]-3-bromobenzamide

N-[(E)-3-anilino-1-(5-nitrofuran-2-yl)-3-oxoprop-1-en-2-yl]-3-bromobenzamide (PubChem CID 5498000) has the molecular formula C20H14BrN3O5 and a molecular weight of 456.25 g/mol. Its IUPAC name is N-[(E)-3-anilino-1-(5-nitrofuran-2-yl)-3-oxoprop-1-en-2-yl]-3-bromobenzamide.

Molecular Properties

Compound NameN-[(E)-3-anilino-1-(5-nitrofuran-2-yl)-3-oxoprop-1-en-2-yl]-3-bromobenzamide
PubChem CID5498000
Molecular FormulaC20H14BrN3O5
Molecular Weight456.25 g/mol
Exact Mass455.01
IUPAC NameN-[(E)-3-anilino-1-(5-nitrofuran-2-yl)-3-oxoprop-1-en-2-yl]-3-bromobenzamide
SMILESO=C(Nc1ccccc1)/C(=C\c1ccc([N+](=O)[O-])o1)NC(=O)c1cccc(Br)c1
InChIInChI=1S/C20H14BrN3O5/c21-14-6-4-5-13(11-14)19(25)23-17(12-16-9-10-18(29-16)24(27)28)20(26)22-15-7-2-1-3-8-15/h1-12H,(H,22,26)(H,23,25)/b17-12+
InChIKeyRIGVSQQGWNPHPK-SFQUDFHCSA-N
XLogP4.36
TPSA114.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.25
LogP ≤ 54.36
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-[3-anilino-1-(5-nitrofuran-2-yl)-3-oxoprop-1-en-2-yl]-2,4-dichlorobenzamide
CID 1359375
3-methyl-N-[3-(3-methylanilino)-1-(5-methylfuran-2-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 1359320
3-bromo-N-[(Z)-3-[4-(diaminomethylideneamino)sulfonylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 44724378
N-[(Z)-3-(3-bromoanilino)-3-oxo-1-pyridin-4-ylprop-1-en-2-yl]benzamide
CID 20831595
N-[3-(4-methylanilino)-1-(5-methylfuran-2-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 5236171
methyl (E)-3-(5-nitrofuran-2-yl)-2-phenylprop-2-enoate
CID 20519566
3-[[(Z)-2-[(4-bromobenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoate
CID 2269702
N-[(Z)-3-(4-bromoanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-3-methylbenzamide
CID 46497157
3-[[3-(1,3-benzodioxol-5-yl)-2-[(3-bromobenzoyl)amino]prop-2-enoyl]amino]benzoic acid
CID 5077084
N-[(E)-3-anilino-3-oxo-1-phenylprop-1-en-2-yl]-4-nitrobenzamide
CID 1358748
3-[[2-[(4-bromobenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoic acid
CID 2887876
N-[(Z)-3-(3-bromoanilino)-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 2056331

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-anilino-1-(5-nitrofuran-2-yl)-3-oxoprop-1-en-2-yl]-3-bromobenzamide?
The IUPAC name of N-[(E)-3-anilino-1-(5-nitrofuran-2-yl)-3-oxoprop-1-en-2-yl]-3-bromobenzamide (CID 5498000) is N-[(E)-3-anilino-1-(5-nitrofuran-2-yl)-3-oxoprop-1-en-2-yl]-3-bromobenzamide.
What is the SMILES notation for N-[(E)-3-anilino-1-(5-nitrofuran-2-yl)-3-oxoprop-1-en-2-yl]-3-bromobenzamide?
The canonical SMILES for N-[(E)-3-anilino-1-(5-nitrofuran-2-yl)-3-oxoprop-1-en-2-yl]-3-bromobenzamide is O=C(Nc1ccccc1)/C(=C\c1ccc([N+](=O)[O-])o1)NC(=O)c1cccc(Br)c1.
What is the InChIKey of N-[(E)-3-anilino-1-(5-nitrofuran-2-yl)-3-oxoprop-1-en-2-yl]-3-bromobenzamide?
The InChIKey is RIGVSQQGWNPHPK-SFQUDFHCSA-N. The full InChI is InChI=1S/C20H14BrN3O5/c21-14-6-4-5-13(11-14)19(25)23-17(12-16-9-10-18(29-16)24(27)28)20(26)22-15-7-2-1-3-8-15/h1-12H,(H,22,26)(H,23,25)/b17-12+.
What are the key properties of N-[(E)-3-anilino-1-(5-nitrofuran-2-yl)-3-oxoprop-1-en-2-yl]-3-bromobenzamide?
N-[(E)-3-anilino-1-(5-nitrofuran-2-yl)-3-oxoprop-1-en-2-yl]-3-bromobenzamide has a molecular weight of 456.25 g/mol, XLogP of 4.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-anilino-1-(5-nitrofuran-2-yl)-3-oxoprop-1-en-2-yl]-3-bromobenzamide is sourced from PubChem (CID 5498000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).