N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]anthracene-9-carboxamide

C37H28N2O3 — CID 10166062

IUPACN-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]anthracene-9-carboxamide
SMILESCc1ccc(CC(=O)Nc2ccc(NC(=O)c3c4ccccc4cc4ccccc34)cc2C(=O)c2ccccc2)cc1
InChIInChI=1S/C37H28N2O3/c1-24-15-17-25(18-16-24)21-34(40)39-33-20-19-29(23-32(33)36(41)26-9-3-2-4-10-26)38-37(42)35-30-13-7-5-11-27(30)22-28-12-6-8-14-31(28)35/h2-20,22-23H,21H2,1H3,(H,38,42)(H,39,40)
InChIKeyFIXGALISXZGSDD-UHFFFAOYSA-N
MW548.64 g/mol
LogP7.97
Rot. Bonds7

About N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]anthracene-9-carboxamide

N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]anthracene-9-carboxamide (PubChem CID 10166062) has the molecular formula C37H28N2O3 and a molecular weight of 548.64 g/mol. Its IUPAC name is N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]anthracene-9-carboxamide.

Molecular Properties

Compound NameN-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]anthracene-9-carboxamide
PubChem CID10166062
Molecular FormulaC37H28N2O3
Molecular Weight548.64 g/mol
Exact Mass548.21
IUPAC NameN-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]anthracene-9-carboxamide
SMILESCc1ccc(CC(=O)Nc2ccc(NC(=O)c3c4ccccc4cc4ccccc34)cc2C(=O)c2ccccc2)cc1
InChIInChI=1S/C37H28N2O3/c1-24-15-17-25(18-16-24)21-34(40)39-33-20-19-29(23-32(33)36(41)26-9-3-2-4-10-26)38-37(42)35-30-13-7-5-11-27(30)22-28-12-6-8-14-31(28)35/h2-20,22-23H,21H2,1H3,(H,38,42)(H,39,40)
InChIKeyFIXGALISXZGSDD-UHFFFAOYSA-N
XLogP7.97
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.64
LogP ≤ 57.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]benzamide
CID 10297535
N-[2-benzoyl-4-[(2-naphthalen-2-ylacetyl)amino]phenyl]-2-(4-methylphenyl)acetamide
CID 11214428
N-[2-benzoyl-4-[[2-(3-methylphenyl)acetyl]amino]phenyl]-2-(4-methylphenyl)acetamide
CID 11236897
N-[2-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]anilino]-2-oxoethyl]heptadecanamide
CID 10283110
N-(2-benzoyl-4-methylphenyl)-2-(4-ethoxyphenyl)acetamide
CID 8719623
N-(2-benzoyl-4-methylphenyl)-2-[[2-(4-methylsulfanylphenyl)acetyl]amino]benzamide
CID 41126334
(E)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-[5-(4-chlorophenyl)thiophen-2-yl]prop-2-enamide
CID 101196855
3-[2-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]phenyl]-2-sulfanylpropanamide
CID 139989647
(E)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-[4-[4-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide
CID 11763380
(E)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-[4-(4-methylsulfonylphenyl)thiophen-2-yl]prop-2-enamide
CID 11467815
2-amino-N-[3-benzoyl-4-[[2-(4-chlorophenyl)acetyl]amino]phenyl]-3-sulfanylpropanamide
CID 85061160
N-(2-benzoyl-4-methylphenyl)-2-[[2-(4-methoxy-3-methylphenyl)acetyl]amino]benzamide
CID 16828774

Frequently Asked Questions

What is the IUPAC name of N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]anthracene-9-carboxamide?
The IUPAC name of N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]anthracene-9-carboxamide (CID 10166062) is N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]anthracene-9-carboxamide.
What is the SMILES notation for N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]anthracene-9-carboxamide?
The canonical SMILES for N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]anthracene-9-carboxamide is Cc1ccc(CC(=O)Nc2ccc(NC(=O)c3c4ccccc4cc4ccccc34)cc2C(=O)c2ccccc2)cc1.
What is the InChIKey of N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]anthracene-9-carboxamide?
The InChIKey is FIXGALISXZGSDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H28N2O3/c1-24-15-17-25(18-16-24)21-34(40)39-33-20-19-29(23-32(33)36(41)26-9-3-2-4-10-26)38-37(42)35-30-13-7-5-11-27(30)22-28-12-6-8-14-31(28)35/h2-20,22-23H,21H2,1H3,(H,38,42)(H,39,40).
What are the key properties of N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]anthracene-9-carboxamide?
N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]anthracene-9-carboxamide has a molecular weight of 548.64 g/mol, XLogP of 7.97, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]anthracene-9-carboxamide is sourced from PubChem (CID 10166062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).