methyl 4-[(E)-3-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]anilino]-3-oxoprop-1-enyl]benzoate

C33H28N2O5 — CID 11421242

IUPACmethyl 4-[(E)-3-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]anilino]-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/C(=O)Nc2ccc(NC(=O)Cc3ccc(C)cc3)c(C(=O)c3ccccc3)c2)cc1
InChIInChI=1S/C33H28N2O5/c1-22-8-10-24(11-9-22)20-31(37)35-29-18-17-27(21-28(29)32(38)25-6-4-3-5-7-25)34-30(36)19-14-23-12-15-26(16-13-23)33(39)40-2/h3-19,21H,20H2,1-2H3,(H,34,36)(H,35,37)/b19-14+
InChIKeyXXQOQTHFFMDBDE-XMHGGMMESA-N
MW532.60 g/mol
LogP5.85
Rot. Bonds9

About methyl 4-[(E)-3-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]anilino]-3-oxoprop-1-enyl]benzoate

methyl 4-[(E)-3-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]anilino]-3-oxoprop-1-enyl]benzoate (PubChem CID 11421242) has the molecular formula C33H28N2O5 and a molecular weight of 532.60 g/mol. Its IUPAC name is methyl 4-[(E)-3-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]anilino]-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-3-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]anilino]-3-oxoprop-1-enyl]benzoate
PubChem CID11421242
Molecular FormulaC33H28N2O5
Molecular Weight532.60 g/mol
Exact Mass532.20
IUPAC Namemethyl 4-[(E)-3-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]anilino]-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/C(=O)Nc2ccc(NC(=O)Cc3ccc(C)cc3)c(C(=O)c3ccccc3)c2)cc1
InChIInChI=1S/C33H28N2O5/c1-22-8-10-24(11-9-22)20-31(37)35-29-18-17-27(21-28(29)32(38)25-6-4-3-5-7-25)34-30(36)19-14-23-12-15-26(16-13-23)33(39)40-2/h3-19,21H,20H2,1-2H3,(H,34,36)(H,35,37)/b19-14+
InChIKeyXXQOQTHFFMDBDE-XMHGGMMESA-N
XLogP5.85
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.60
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 methyl 4-[(E)-3-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]anilino]-3-oxoprop-1-enyl]benzoate?
The IUPAC name of methyl 4-[(E)-3-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]anilino]-3-oxoprop-1-enyl]benzoate (CID 11421242) is methyl 4-[(E)-3-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]anilino]-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-3-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]anilino]-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for methyl 4-[(E)-3-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]anilino]-3-oxoprop-1-enyl]benzoate is COC(=O)c1ccc(/C=C/C(=O)Nc2ccc(NC(=O)Cc3ccc(C)cc3)c(C(=O)c3ccccc3)c2)cc1.
What is the InChIKey of methyl 4-[(E)-3-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]anilino]-3-oxoprop-1-enyl]benzoate?
The InChIKey is XXQOQTHFFMDBDE-XMHGGMMESA-N. The full InChI is InChI=1S/C33H28N2O5/c1-22-8-10-24(11-9-22)20-31(37)35-29-18-17-27(21-28(29)32(38)25-6-4-3-5-7-25)34-30(36)19-14-23-12-15-26(16-13-23)33(39)40-2/h3-19,21H,20H2,1-2H3,(H,34,36)(H,35,37)/b19-14+.
What are the key properties of methyl 4-[(E)-3-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]anilino]-3-oxoprop-1-enyl]benzoate?
methyl 4-[(E)-3-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]anilino]-3-oxoprop-1-enyl]benzoate has a molecular weight of 532.60 g/mol, XLogP of 5.85, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-3-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]anilino]-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 11421242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).