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

C36H27N3O6 — CID 11227180

IUPAC(E)-N-[2-benzoyl-4-[[(E)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]phenyl]-3-(4-methylphenyl)prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)Nc2ccc(NC(=O)/C=C/c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)cc2C(=O)c2ccccc2)cc1
InChIInChI=1S/C36H27N3O6/c1-24-7-9-25(10-8-24)11-21-35(41)38-32-19-14-28(23-31(32)36(42)27-5-3-2-4-6-27)37-34(40)22-18-30-17-20-33(45-30)26-12-15-29(16-13-26)39(43)44/h2-23H,1H3,(H,37,40)(H,38,41)/b21-11+,22-18+
InChIKeyXSRLBSRAFLVZRM-RHQMAGSPSA-N
MW597.63 g/mol
LogP7.70
Rot. Bonds10

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

(E)-N-[2-benzoyl-4-[[(E)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]phenyl]-3-(4-methylphenyl)prop-2-enamide (PubChem CID 11227180) has the molecular formula C36H27N3O6 and a molecular weight of 597.63 g/mol. Its IUPAC name is (E)-N-[2-benzoyl-4-[[(E)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]phenyl]-3-(4-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-benzoyl-4-[[(E)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]phenyl]-3-(4-methylphenyl)prop-2-enamide
PubChem CID11227180
Molecular FormulaC36H27N3O6
Molecular Weight597.63 g/mol
Exact Mass597.19
IUPAC Name(E)-N-[2-benzoyl-4-[[(E)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]phenyl]-3-(4-methylphenyl)prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)Nc2ccc(NC(=O)/C=C/c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)cc2C(=O)c2ccccc2)cc1
InChIInChI=1S/C36H27N3O6/c1-24-7-9-25(10-8-24)11-21-35(41)38-32-19-14-28(23-31(32)36(42)27-5-3-2-4-6-27)37-34(40)22-18-30-17-20-33(45-30)26-12-15-29(16-13-26)39(43)44/h2-23H,1H3,(H,37,40)(H,38,41)/b21-11+,22-18+
InChIKeyXSRLBSRAFLVZRM-RHQMAGSPSA-N
XLogP7.70
TPSA131.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.63
LogP ≤ 57.70
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'}

Analyze (E)-N-[2-benzoyl-4-[[(E)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]phenyl]-3-(4-methylphenyl)prop-2-enamide with MolForge

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Related Compounds

(E)-N-[3-benzoyl-4-[[2-(4-bromophenyl)acetyl]amino]phenyl]-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide
CID 10211664
(E)-N-(2-methylphenyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide
CID 800692
N-(2-benzoyl-4-chlorophenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 4652681
(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
3-(4-methylphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 759724
(Z)-N-(4-nitrophenyl)-3-phenylprop-2-enamide
CID 92909984
[2-nitro-5-[2-(5-phenylfuran-2-yl)ethenyl]phenyl]-phenylmethanone
CID 146306172
(E)-N,3-bis(4-nitrophenyl)prop-2-enamide
CID 6147286
(E)-N-(2-methyl-5-nitrophenyl)-3-(4-methylphenyl)prop-2-enamide
CID 897528
(E)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-[4-[4-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide
CID 11763380
N-(2-benzoyl-4-chlorophenyl)-3-(4-chloro-3-nitrophenyl)prop-2-enamide
CID 4512617

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-benzoyl-4-[[(E)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]phenyl]-3-(4-methylphenyl)prop-2-enamide?
The IUPAC name of (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) is (E)-N-[2-benzoyl-4-[[(E)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]phenyl]-3-(4-methylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-benzoyl-4-[[(E)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]phenyl]-3-(4-methylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-benzoyl-4-[[(E)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]phenyl]-3-(4-methylphenyl)prop-2-enamide is Cc1ccc(/C=C/C(=O)Nc2ccc(NC(=O)/C=C/c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)cc2C(=O)c2ccccc2)cc1.
What is the InChIKey of (E)-N-[2-benzoyl-4-[[(E)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]phenyl]-3-(4-methylphenyl)prop-2-enamide?
The InChIKey is XSRLBSRAFLVZRM-RHQMAGSPSA-N. The full InChI is InChI=1S/C36H27N3O6/c1-24-7-9-25(10-8-24)11-21-35(41)38-32-19-14-28(23-31(32)36(42)27-5-3-2-4-6-27)37-34(40)22-18-30-17-20-33(45-30)26-12-15-29(16-13-26)39(43)44/h2-23H,1H3,(H,37,40)(H,38,41)/b21-11+,22-18+.
What are the key properties of (E)-N-[2-benzoyl-4-[[(E)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]phenyl]-3-(4-methylphenyl)prop-2-enamide?
(E)-N-[2-benzoyl-4-[[(E)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]phenyl]-3-(4-methylphenyl)prop-2-enamide has a molecular weight of 597.63 g/mol, XLogP of 7.70, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-benzoyl-4-[[(E)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]phenyl]-3-(4-methylphenyl)prop-2-enamide is sourced from PubChem (CID 11227180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).