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

C36H30N2O4 — CID 11753237

IUPAC(E)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-[5-(4-methylphenyl)furan-2-yl]prop-2-enamide
SMILESCc1ccc(CC(=O)Nc2ccc(NC(=O)/C=C/c3ccc(-c4ccc(C)cc4)o3)cc2C(=O)c2ccccc2)cc1
InChIInChI=1S/C36H30N2O4/c1-24-8-12-26(13-9-24)22-35(40)38-32-19-16-29(23-31(32)36(41)28-6-4-3-5-7-28)37-34(39)21-18-30-17-20-33(42-30)27-14-10-25(2)11-15-27/h3-21,23H,22H2,1-2H3,(H,37,39)(H,38,40)/b21-18+
InChIKeyDWGBFODHDNGSJG-DYTRJAOYSA-N
MW554.65 g/mol
LogP7.63
Rot. Bonds9

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

(E)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-[5-(4-methylphenyl)furan-2-yl]prop-2-enamide (PubChem CID 11753237) has the molecular formula C36H30N2O4 and a molecular weight of 554.65 g/mol. Its IUPAC name is (E)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-[5-(4-methylphenyl)furan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-[5-(4-methylphenyl)furan-2-yl]prop-2-enamide
PubChem CID11753237
Molecular FormulaC36H30N2O4
Molecular Weight554.65 g/mol
Exact Mass554.22
IUPAC Name(E)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-[5-(4-methylphenyl)furan-2-yl]prop-2-enamide
SMILESCc1ccc(CC(=O)Nc2ccc(NC(=O)/C=C/c3ccc(-c4ccc(C)cc4)o3)cc2C(=O)c2ccccc2)cc1
InChIInChI=1S/C36H30N2O4/c1-24-8-12-26(13-9-24)22-35(40)38-32-19-16-29(23-31(32)36(41)28-6-4-3-5-7-28)37-34(39)21-18-30-17-20-33(42-30)27-14-10-25(2)11-15-27/h3-21,23H,22H2,1-2H3,(H,37,39)(H,38,40)/b21-18+
InChIKeyDWGBFODHDNGSJG-DYTRJAOYSA-N
XLogP7.63
TPSA88.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.65
LogP ≤ 57.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-[5-(4-methylphenyl)furan-2-yl]prop-2-enamide?
The IUPAC name of (E)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-[5-(4-methylphenyl)furan-2-yl]prop-2-enamide (CID 11753237) is (E)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-[5-(4-methylphenyl)furan-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-[5-(4-methylphenyl)furan-2-yl]prop-2-enamide?
The canonical SMILES for (E)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-[5-(4-methylphenyl)furan-2-yl]prop-2-enamide is Cc1ccc(CC(=O)Nc2ccc(NC(=O)/C=C/c3ccc(-c4ccc(C)cc4)o3)cc2C(=O)c2ccccc2)cc1.
What is the InChIKey of (E)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-[5-(4-methylphenyl)furan-2-yl]prop-2-enamide?
The InChIKey is DWGBFODHDNGSJG-DYTRJAOYSA-N. The full InChI is InChI=1S/C36H30N2O4/c1-24-8-12-26(13-9-24)22-35(40)38-32-19-16-29(23-31(32)36(41)28-6-4-3-5-7-28)37-34(39)21-18-30-17-20-33(42-30)27-14-10-25(2)11-15-27/h3-21,23H,22H2,1-2H3,(H,37,39)(H,38,40)/b21-18+.
What are the key properties of (E)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-[5-(4-methylphenyl)furan-2-yl]prop-2-enamide?
(E)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-[5-(4-methylphenyl)furan-2-yl]prop-2-enamide has a molecular weight of 554.65 g/mol, XLogP of 7.63, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-[5-(4-methylphenyl)furan-2-yl]prop-2-enamide is sourced from PubChem (CID 11753237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).