3-[(E)-3-amino-3-oxoprop-1-enyl]-N-[(4-methylphenyl)methyl]-5-(4-phenoxyphenyl)benzamide

C30H26N2O3 — CID 170766360

IUPAC3-[(E)-3-amino-3-oxoprop-1-enyl]-N-[(4-methylphenyl)methyl]-5-(4-phenoxyphenyl)benzamide
SMILESCc1ccc(CNC(=O)c2cc(/C=C/C(N)=O)cc(-c3ccc(Oc4ccccc4)cc3)c2)cc1
InChIInChI=1S/C30H26N2O3/c1-21-7-9-22(10-8-21)20-32-30(34)26-18-23(11-16-29(31)33)17-25(19-26)24-12-14-28(15-13-24)35-27-5-3-2-4-6-27/h2-19H,20H2,1H3,(H2,31,33)(H,32,34)/b16-11+
InChIKeyHEQLYUVDYGWRAO-LFIBNONCSA-N
MW462.55 g/mol
LogP5.88
Rot. Bonds8

About 3-[(E)-3-amino-3-oxoprop-1-enyl]-N-[(4-methylphenyl)methyl]-5-(4-phenoxyphenyl)benzamide

3-[(E)-3-amino-3-oxoprop-1-enyl]-N-[(4-methylphenyl)methyl]-5-(4-phenoxyphenyl)benzamide (PubChem CID 170766360) has the molecular formula C30H26N2O3 and a molecular weight of 462.55 g/mol. Its IUPAC name is 3-[(E)-3-amino-3-oxoprop-1-enyl]-N-[(4-methylphenyl)methyl]-5-(4-phenoxyphenyl)benzamide.

Molecular Properties

Compound Name3-[(E)-3-amino-3-oxoprop-1-enyl]-N-[(4-methylphenyl)methyl]-5-(4-phenoxyphenyl)benzamide
PubChem CID170766360
Molecular FormulaC30H26N2O3
Molecular Weight462.55 g/mol
Exact Mass462.19
IUPAC Name3-[(E)-3-amino-3-oxoprop-1-enyl]-N-[(4-methylphenyl)methyl]-5-(4-phenoxyphenyl)benzamide
SMILESCc1ccc(CNC(=O)c2cc(/C=C/C(N)=O)cc(-c3ccc(Oc4ccccc4)cc3)c2)cc1
InChIInChI=1S/C30H26N2O3/c1-21-7-9-22(10-8-21)20-32-30(34)26-18-23(11-16-29(31)33)17-25(19-26)24-12-14-28(15-13-24)35-27-5-3-2-4-6-27/h2-19H,20H2,1H3,(H2,31,33)(H,32,34)/b16-11+
InChIKeyHEQLYUVDYGWRAO-LFIBNONCSA-N
XLogP5.88
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.55
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 3-[(E)-3-amino-3-oxoprop-1-enyl]-N-[(4-methylphenyl)methyl]-5-(4-phenoxyphenyl)benzamide?
The IUPAC name of 3-[(E)-3-amino-3-oxoprop-1-enyl]-N-[(4-methylphenyl)methyl]-5-(4-phenoxyphenyl)benzamide (CID 170766360) is 3-[(E)-3-amino-3-oxoprop-1-enyl]-N-[(4-methylphenyl)methyl]-5-(4-phenoxyphenyl)benzamide.
What is the SMILES notation for 3-[(E)-3-amino-3-oxoprop-1-enyl]-N-[(4-methylphenyl)methyl]-5-(4-phenoxyphenyl)benzamide?
The canonical SMILES for 3-[(E)-3-amino-3-oxoprop-1-enyl]-N-[(4-methylphenyl)methyl]-5-(4-phenoxyphenyl)benzamide is Cc1ccc(CNC(=O)c2cc(/C=C/C(N)=O)cc(-c3ccc(Oc4ccccc4)cc3)c2)cc1.
What is the InChIKey of 3-[(E)-3-amino-3-oxoprop-1-enyl]-N-[(4-methylphenyl)methyl]-5-(4-phenoxyphenyl)benzamide?
The InChIKey is HEQLYUVDYGWRAO-LFIBNONCSA-N. The full InChI is InChI=1S/C30H26N2O3/c1-21-7-9-22(10-8-21)20-32-30(34)26-18-23(11-16-29(31)33)17-25(19-26)24-12-14-28(15-13-24)35-27-5-3-2-4-6-27/h2-19H,20H2,1H3,(H2,31,33)(H,32,34)/b16-11+.
What are the key properties of 3-[(E)-3-amino-3-oxoprop-1-enyl]-N-[(4-methylphenyl)methyl]-5-(4-phenoxyphenyl)benzamide?
3-[(E)-3-amino-3-oxoprop-1-enyl]-N-[(4-methylphenyl)methyl]-5-(4-phenoxyphenyl)benzamide has a molecular weight of 462.55 g/mol, XLogP of 5.88, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-amino-3-oxoprop-1-enyl]-N-[(4-methylphenyl)methyl]-5-(4-phenoxyphenyl)benzamide is sourced from PubChem (CID 170766360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).