tert-butyl 2-(N-formyl-2-phenylanilino)-4-phenylbenzoate

C30H27NO3 — CID 141145385

IUPACtert-butyl 2-(N-formyl-2-phenylanilino)-4-phenylbenzoate
SMILESCC(C)(C)OC(=O)c1ccc(-c2ccccc2)cc1N(C=O)c1ccccc1-c1ccccc1
InChIInChI=1S/C30H27NO3/c1-30(2,3)34-29(33)26-19-18-24(22-12-6-4-7-13-22)20-28(26)31(21-32)27-17-11-10-16-25(27)23-14-8-5-9-15-23/h4-21H,1-3H3
InChIKeyZRFKVVSLLGSZTQ-UHFFFAOYSA-N
MW449.55 g/mol
LogP7.27
Rot. Bonds6

About tert-butyl 2-(N-formyl-2-phenylanilino)-4-phenylbenzoate

tert-butyl 2-(N-formyl-2-phenylanilino)-4-phenylbenzoate (PubChem CID 141145385) has the molecular formula C30H27NO3 and a molecular weight of 449.55 g/mol. Its IUPAC name is tert-butyl 2-(N-formyl-2-phenylanilino)-4-phenylbenzoate.

Molecular Properties

Compound Nametert-butyl 2-(N-formyl-2-phenylanilino)-4-phenylbenzoate
PubChem CID141145385
Molecular FormulaC30H27NO3
Molecular Weight449.55 g/mol
Exact Mass449.20
IUPAC Nametert-butyl 2-(N-formyl-2-phenylanilino)-4-phenylbenzoate
SMILESCC(C)(C)OC(=O)c1ccc(-c2ccccc2)cc1N(C=O)c1ccccc1-c1ccccc1
InChIInChI=1S/C30H27NO3/c1-30(2,3)34-29(33)26-19-18-24(22-12-6-4-7-13-22)20-28(26)31(21-32)27-17-11-10-16-25(27)23-14-8-5-9-15-23/h4-21H,1-3H3
InChIKeyZRFKVVSLLGSZTQ-UHFFFAOYSA-N
XLogP7.27
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.55
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-Tert-butylphenyl)ethyl 2-formamidobenzoate
CID 139594723
methyl 4-[(E)-3-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]anilino]-3-oxoprop-1-enyl]benzoate
CID 11421242
methyl 4-[[4-(4-oxo-1H-quinolin-2-yl)phenyl]methyl]benzoate
CID 67607446
methyl-4'-[(N-phenylpentanamido)methyl]biphenyl-2-carboxylate
CID 118432349
2-[(Biphenyl-4-ylcarbonyl)(methyl)amino]benzoic acid
CID 11530041
4-Benzoylbenzyl 2-(acetylamino)benzoate
CID 1262376
Benzhydryl 2-(propanoylamino)benzoate
CID 1309991
Ethyl 2-fluoro-4-(10-methyl-9-oxoacridin-3-yl)benzoate
CID 24792645
Methyl 4-[benzyl(phenyl)carbamoyl]benzoate
CID 24819418
Benzamide, 2-((2-(4-(1-oxopropoxy)-4-phenyl-1-piperidinyl)ethyl)(phenylmethyl)amino)-
CID 3050169
Dimethyl 2-(5,7-dioxobenzo[d][2]benzazepin-6-yl)benzene-1,4-dicarboxylate
CID 2151869
4-Benzoylbenzyl 2-(propionylamino)benzoate
CID 2302025

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(N-formyl-2-phenylanilino)-4-phenylbenzoate?
The IUPAC name of tert-butyl 2-(N-formyl-2-phenylanilino)-4-phenylbenzoate (CID 141145385) is tert-butyl 2-(N-formyl-2-phenylanilino)-4-phenylbenzoate.
What is the SMILES notation for tert-butyl 2-(N-formyl-2-phenylanilino)-4-phenylbenzoate?
The canonical SMILES for tert-butyl 2-(N-formyl-2-phenylanilino)-4-phenylbenzoate is CC(C)(C)OC(=O)c1ccc(-c2ccccc2)cc1N(C=O)c1ccccc1-c1ccccc1.
What is the InChIKey of tert-butyl 2-(N-formyl-2-phenylanilino)-4-phenylbenzoate?
The InChIKey is ZRFKVVSLLGSZTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27NO3/c1-30(2,3)34-29(33)26-19-18-24(22-12-6-4-7-13-22)20-28(26)31(21-32)27-17-11-10-16-25(27)23-14-8-5-9-15-23/h4-21H,1-3H3.
What are the key properties of tert-butyl 2-(N-formyl-2-phenylanilino)-4-phenylbenzoate?
tert-butyl 2-(N-formyl-2-phenylanilino)-4-phenylbenzoate has a molecular weight of 449.55 g/mol, XLogP of 7.27, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(N-formyl-2-phenylanilino)-4-phenylbenzoate is sourced from PubChem (CID 141145385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).