2-[4-[[(4-nitrobenzoyl)-(2-phenylethyl)amino]methyl]phenyl]benzoic acid

C29H24N2O5 — CID 66773989

IUPAC2-[4-[[(4-nitrobenzoyl)-(2-phenylethyl)amino]methyl]phenyl]benzoic acid
SMILESO=C(O)c1ccccc1-c1ccc(CN(CCc2ccccc2)C(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C29H24N2O5/c32-28(24-14-16-25(17-15-24)31(35)36)30(19-18-21-6-2-1-3-7-21)20-22-10-12-23(13-11-22)26-8-4-5-9-27(26)29(33)34/h1-17H,18-20H2,(H,33,34)
InChIKeyPTJPIWVTRJHIHS-UHFFFAOYSA-N
MW480.52 g/mol
LogP5.85
Rot. Bonds9

About 2-[4-[[(4-nitrobenzoyl)-(2-phenylethyl)amino]methyl]phenyl]benzoic acid

2-[4-[[(4-nitrobenzoyl)-(2-phenylethyl)amino]methyl]phenyl]benzoic acid (PubChem CID 66773989) has the molecular formula C29H24N2O5 and a molecular weight of 480.52 g/mol. Its IUPAC name is 2-[4-[[(4-nitrobenzoyl)-(2-phenylethyl)amino]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[(4-nitrobenzoyl)-(2-phenylethyl)amino]methyl]phenyl]benzoic acid
PubChem CID66773989
Molecular FormulaC29H24N2O5
Molecular Weight480.52 g/mol
Exact Mass480.17
IUPAC Name2-[4-[[(4-nitrobenzoyl)-(2-phenylethyl)amino]methyl]phenyl]benzoic acid
SMILESO=C(O)c1ccccc1-c1ccc(CN(CCc2ccccc2)C(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C29H24N2O5/c32-28(24-14-16-25(17-15-24)31(35)36)30(19-18-21-6-2-1-3-7-21)20-22-10-12-23(13-11-22)26-8-4-5-9-27(26)29(33)34/h1-17H,18-20H2,(H,33,34)
InChIKeyPTJPIWVTRJHIHS-UHFFFAOYSA-N
XLogP5.85
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.52
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-4-nitro-N-(2-phenylethyl)benzamide
CID 26881227
N-[(4-methoxyphenyl)methyl]-N-[2-(4-nitrophenyl)ethyl]benzamide
CID 10938001
4-nitro-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)benzamide
CID 121084464
2-[4-[[3-phenylpropyl-[4-(trifluoromethoxy)benzoyl]amino]methyl]phenyl]benzoic acid
CID 66774761
2-[4-[[benzoyl(butyl)amino]methyl]phenyl]benzoic acid
CID 162648208
2-[4-[(3,5-dimethoxyphenyl)methyl-(3-phenylpropyl)carbamoyl]phenyl]benzoic acid
CID 66775571
N,N-dibenzyl-2-(4-nitrophenyl)ethanamine
CID 11057117
2-[4-[[(2-chloro-6-fluorobenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid
CID 66774938
3-(4-nitrophenyl)-2-phenylmethoxybenzoic acid
CID 70183930
2-[4-[[methyl(pyridine-4-carbonyl)amino]methyl]phenyl]benzoic acid
CID 110097432
2-[4-[[[2-fluoro-4-(trifluoromethyl)benzoyl]-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid
CID 66774821
2-[4-[[[2-(3-chlorophenyl)acetyl]-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid
CID 66775465

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(4-nitrobenzoyl)-(2-phenylethyl)amino]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[(4-nitrobenzoyl)-(2-phenylethyl)amino]methyl]phenyl]benzoic acid (CID 66773989) is 2-[4-[[(4-nitrobenzoyl)-(2-phenylethyl)amino]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[(4-nitrobenzoyl)-(2-phenylethyl)amino]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[(4-nitrobenzoyl)-(2-phenylethyl)amino]methyl]phenyl]benzoic acid is O=C(O)c1ccccc1-c1ccc(CN(CCc2ccccc2)C(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 2-[4-[[(4-nitrobenzoyl)-(2-phenylethyl)amino]methyl]phenyl]benzoic acid?
The InChIKey is PTJPIWVTRJHIHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N2O5/c32-28(24-14-16-25(17-15-24)31(35)36)30(19-18-21-6-2-1-3-7-21)20-22-10-12-23(13-11-22)26-8-4-5-9-27(26)29(33)34/h1-17H,18-20H2,(H,33,34).
What are the key properties of 2-[4-[[(4-nitrobenzoyl)-(2-phenylethyl)amino]methyl]phenyl]benzoic acid?
2-[4-[[(4-nitrobenzoyl)-(2-phenylethyl)amino]methyl]phenyl]benzoic acid has a molecular weight of 480.52 g/mol, XLogP of 5.85, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(4-nitrobenzoyl)-(2-phenylethyl)amino]methyl]phenyl]benzoic acid is sourced from PubChem (CID 66773989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).