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

C33H30N2O4 — CID 10098117

IUPAC(E)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-(4-ethoxyphenyl)prop-2-enamide
SMILESCCOc1ccc(/C=C/C(=O)Nc2ccc(NC(=O)Cc3ccc(C)cc3)c(C(=O)c3ccccc3)c2)cc1
InChIInChI=1S/C33H30N2O4/c1-3-39-28-17-13-24(14-18-28)15-20-31(36)34-27-16-19-30(29(22-27)33(38)26-7-5-4-6-8-26)35-32(37)21-25-11-9-23(2)10-12-25/h4-20,22H,3,21H2,1-2H3,(H,34,36)(H,35,37)/b20-15+
InChIKeyPVKVFUOFRCIHCC-HMMYKYKNSA-N
MW518.61 g/mol
LogP6.46
Rot. Bonds10

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

(E)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-(4-ethoxyphenyl)prop-2-enamide (PubChem CID 10098117) has the molecular formula C33H30N2O4 and a molecular weight of 518.61 g/mol. Its IUPAC name is (E)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-(4-ethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-(4-ethoxyphenyl)prop-2-enamide
PubChem CID10098117
Molecular FormulaC33H30N2O4
Molecular Weight518.61 g/mol
Exact Mass518.22
IUPAC Name(E)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-(4-ethoxyphenyl)prop-2-enamide
SMILESCCOc1ccc(/C=C/C(=O)Nc2ccc(NC(=O)Cc3ccc(C)cc3)c(C(=O)c3ccccc3)c2)cc1
InChIInChI=1S/C33H30N2O4/c1-3-39-28-17-13-24(14-18-28)15-20-31(36)34-27-16-19-30(29(22-27)33(38)26-7-5-4-6-8-26)35-32(37)21-25-11-9-23(2)10-12-25/h4-20,22H,3,21H2,1-2H3,(H,34,36)(H,35,37)/b20-15+
InChIKeyPVKVFUOFRCIHCC-HMMYKYKNSA-N
XLogP6.46
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.61
LogP ≤ 56.46
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-(4-ethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-(4-ethoxyphenyl)prop-2-enamide (CID 10098117) is (E)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-(4-ethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-(4-ethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-(4-ethoxyphenyl)prop-2-enamide is CCOc1ccc(/C=C/C(=O)Nc2ccc(NC(=O)Cc3ccc(C)cc3)c(C(=O)c3ccccc3)c2)cc1.
What is the InChIKey of (E)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-(4-ethoxyphenyl)prop-2-enamide?
The InChIKey is PVKVFUOFRCIHCC-HMMYKYKNSA-N. The full InChI is InChI=1S/C33H30N2O4/c1-3-39-28-17-13-24(14-18-28)15-20-31(36)34-27-16-19-30(29(22-27)33(38)26-7-5-4-6-8-26)35-32(37)21-25-11-9-23(2)10-12-25/h4-20,22H,3,21H2,1-2H3,(H,34,36)(H,35,37)/b20-15+.
What are the key properties of (E)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-(4-ethoxyphenyl)prop-2-enamide?
(E)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-(4-ethoxyphenyl)prop-2-enamide has a molecular weight of 518.61 g/mol, XLogP of 6.46, 10 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-(4-ethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 10098117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).