(E)-N-[3-benzoyl-4-[[2-(4-bromophenyl)acetyl]amino]phenyl]-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide

C34H24BrN3O6 — CID 10211664

IUPAC(E)-N-[3-benzoyl-4-[[2-(4-bromophenyl)acetyl]amino]phenyl]-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)Nc1ccc(NC(=O)Cc2ccc(Br)cc2)c(C(=O)c2ccccc2)c1
InChIInChI=1S/C34H24BrN3O6/c35-25-10-6-22(7-11-25)20-33(40)37-30-17-12-26(21-29(30)34(41)24-4-2-1-3-5-24)36-32(39)19-16-28-15-18-31(44-28)23-8-13-27(14-9-23)38(42)43/h1-19,21H,20H2,(H,36,39)(H,37,40)/b19-16+
InChIKeyUMSPOZHZJOSWJD-KNTRCKAVSA-N
MW650.49 g/mol
LogP7.68
Rot. Bonds10

About (E)-N-[3-benzoyl-4-[[2-(4-bromophenyl)acetyl]amino]phenyl]-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide

(E)-N-[3-benzoyl-4-[[2-(4-bromophenyl)acetyl]amino]phenyl]-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide (PubChem CID 10211664) has the molecular formula C34H24BrN3O6 and a molecular weight of 650.49 g/mol. Its IUPAC name is (E)-N-[3-benzoyl-4-[[2-(4-bromophenyl)acetyl]amino]phenyl]-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-benzoyl-4-[[2-(4-bromophenyl)acetyl]amino]phenyl]-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide
PubChem CID10211664
Molecular FormulaC34H24BrN3O6
Molecular Weight650.49 g/mol
Exact Mass649.08
IUPAC Name(E)-N-[3-benzoyl-4-[[2-(4-bromophenyl)acetyl]amino]phenyl]-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)Nc1ccc(NC(=O)Cc2ccc(Br)cc2)c(C(=O)c2ccccc2)c1
InChIInChI=1S/C34H24BrN3O6/c35-25-10-6-22(7-11-25)20-33(40)37-30-17-12-26(21-29(30)34(41)24-4-2-1-3-5-24)36-32(39)19-16-28-15-18-31(44-28)23-8-13-27(14-9-23)38(42)43/h1-19,21H,20H2,(H,36,39)(H,37,40)/b19-16+
InChIKeyUMSPOZHZJOSWJD-KNTRCKAVSA-N
XLogP7.68
TPSA131.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.49
LogP ≤ 57.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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)-N-[2-benzoyl-4-[[(E)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]phenyl]-3-(4-methylphenyl)prop-2-enamide
CID 11227180
(E)-3-[5-(4-bromophenyl)furan-2-yl]-N-phenylprop-2-enamide
CID 1352340
(E)-N-(2-benzoyl-4-nitrophenyl)-3-(4-bromophenyl)prop-2-enamide
CID 11201786
(E)-N-[4-(benzylsulfamoyl)phenyl]-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide
CID 11306657
(E)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-[4-[4-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide
CID 11763380
(E)-N-(2-methylphenyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide
CID 800692
1-(2-benzoyl-4-bromophenyl)-3-(4-nitrophenyl)urea
CID 3126800
N'-[3-[5-(4-bromophenyl)furan-2-yl]prop-2-enoyl]benzohydrazide
CID 1188722
(E)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-[5-(4-chlorophenyl)thiophen-2-yl]prop-2-enamide
CID 101196855
(E)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-[4-(4-methylsulfonylphenyl)thiophen-2-yl]prop-2-enamide
CID 11467815
N-[2-benzoyl-4-[[2-(3-methylphenyl)acetyl]amino]phenyl]-2-(4-methylphenyl)acetamide
CID 11236897
N-(2-benzoyl-4-chlorophenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 4652681

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-benzoyl-4-[[2-(4-bromophenyl)acetyl]amino]phenyl]-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide?
The IUPAC name of (E)-N-[3-benzoyl-4-[[2-(4-bromophenyl)acetyl]amino]phenyl]-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide (CID 10211664) is (E)-N-[3-benzoyl-4-[[2-(4-bromophenyl)acetyl]amino]phenyl]-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-[3-benzoyl-4-[[2-(4-bromophenyl)acetyl]amino]phenyl]-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide?
The canonical SMILES for (E)-N-[3-benzoyl-4-[[2-(4-bromophenyl)acetyl]amino]phenyl]-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide is O=C(/C=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)Nc1ccc(NC(=O)Cc2ccc(Br)cc2)c(C(=O)c2ccccc2)c1.
What is the InChIKey of (E)-N-[3-benzoyl-4-[[2-(4-bromophenyl)acetyl]amino]phenyl]-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide?
The InChIKey is UMSPOZHZJOSWJD-KNTRCKAVSA-N. The full InChI is InChI=1S/C34H24BrN3O6/c35-25-10-6-22(7-11-25)20-33(40)37-30-17-12-26(21-29(30)34(41)24-4-2-1-3-5-24)36-32(39)19-16-28-15-18-31(44-28)23-8-13-27(14-9-23)38(42)43/h1-19,21H,20H2,(H,36,39)(H,37,40)/b19-16+.
What are the key properties of (E)-N-[3-benzoyl-4-[[2-(4-bromophenyl)acetyl]amino]phenyl]-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide?
(E)-N-[3-benzoyl-4-[[2-(4-bromophenyl)acetyl]amino]phenyl]-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide has a molecular weight of 650.49 g/mol, XLogP of 7.68, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-benzoyl-4-[[2-(4-bromophenyl)acetyl]amino]phenyl]-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide is sourced from PubChem (CID 10211664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).