[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-[[2-(2-methylphenoxy)acetyl]amino]benzoate

C30H24N2O7 — CID 126185892

IUPAC[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-[[2-(2-methylphenoxy)acetyl]amino]benzoate
SMILESCc1ccccc1OCC(=O)Nc1ccc(C(=O)O[C@H](C(=O)c2ccccc2)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C30H24N2O7/c1-20-7-5-6-10-26(20)38-19-27(33)31-24-15-11-23(12-16-24)30(35)39-29(28(34)21-8-3-2-4-9-21)22-13-17-25(18-14-22)32(36)37/h2-18,29H,19H2,1H3,(H,31,33)/t29-/m0/s1
InChIKeyQTTUHMOCMYRMPI-LJAQVGFWSA-N
MW524.53 g/mol
LogP5.70
Rot. Bonds10

About [(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-[[2-(2-methylphenoxy)acetyl]amino]benzoate

[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-[[2-(2-methylphenoxy)acetyl]amino]benzoate (PubChem CID 126185892) has the molecular formula C30H24N2O7 and a molecular weight of 524.53 g/mol. Its IUPAC name is [(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-[[2-(2-methylphenoxy)acetyl]amino]benzoate.

Molecular Properties

Compound Name[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-[[2-(2-methylphenoxy)acetyl]amino]benzoate
PubChem CID126185892
Molecular FormulaC30H24N2O7
Molecular Weight524.53 g/mol
Exact Mass524.16
IUPAC Name[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-[[2-(2-methylphenoxy)acetyl]amino]benzoate
SMILESCc1ccccc1OCC(=O)Nc1ccc(C(=O)O[C@H](C(=O)c2ccccc2)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C30H24N2O7/c1-20-7-5-6-10-26(20)38-19-27(33)31-24-15-11-23(12-16-24)30(35)39-29(28(34)21-8-3-2-4-9-21)22-13-17-25(18-14-22)32(36)37/h2-18,29H,19H2,1H3,(H,31,33)/t29-/m0/s1
InChIKeyQTTUHMOCMYRMPI-LJAQVGFWSA-N
XLogP5.70
TPSA124.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.53
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-[[2-(2-methylphenoxy)acetyl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-(propanoylamino)benzoate
CID 126185035
[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-butoxybenzoate
CID 126190529
[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-[4-[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethoxy]carbonylphenoxy]benzoate
CID 126179213
[(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-[(4-methylphenoxy)methyl]benzoate
CID 126182165
[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 3-bromo-4-methylbenzoate
CID 126182621
methyl 4-[[2-(2-methyl-4-nitrophenoxy)acetyl]amino]benzoate
CID 1406620
2-(2-methyl-4-nitrophenoxy)-N-(4-nitrophenyl)acetamide
CID 19237183
[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-(3-chloro-4-methylanilino)-4-oxobutanoate
CID 126182659
[2-[(Z)-[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 5457549
[1-(4-nitrophenyl)-2-oxo-2-phenylethyl] acetate
CID 2754201
[(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-[1,1,1,3,3,3-hexafluoro-2-[4-[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethoxy]carbonylphenyl]propan-2-yl]benzoate
CID 126183415
[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-acetyloxybenzoate
CID 41313422

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-[[2-(2-methylphenoxy)acetyl]amino]benzoate?
The IUPAC name of [(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-[[2-(2-methylphenoxy)acetyl]amino]benzoate (CID 126185892) is [(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-[[2-(2-methylphenoxy)acetyl]amino]benzoate.
What is the SMILES notation for [(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-[[2-(2-methylphenoxy)acetyl]amino]benzoate?
The canonical SMILES for [(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-[[2-(2-methylphenoxy)acetyl]amino]benzoate is Cc1ccccc1OCC(=O)Nc1ccc(C(=O)O[C@H](C(=O)c2ccccc2)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of [(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-[[2-(2-methylphenoxy)acetyl]amino]benzoate?
The InChIKey is QTTUHMOCMYRMPI-LJAQVGFWSA-N. The full InChI is InChI=1S/C30H24N2O7/c1-20-7-5-6-10-26(20)38-19-27(33)31-24-15-11-23(12-16-24)30(35)39-29(28(34)21-8-3-2-4-9-21)22-13-17-25(18-14-22)32(36)37/h2-18,29H,19H2,1H3,(H,31,33)/t29-/m0/s1.
What are the key properties of [(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-[[2-(2-methylphenoxy)acetyl]amino]benzoate?
[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-[[2-(2-methylphenoxy)acetyl]amino]benzoate has a molecular weight of 524.53 g/mol, XLogP of 5.70, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-[[2-(2-methylphenoxy)acetyl]amino]benzoate is sourced from PubChem (CID 126185892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).