N-[2-(5-nitro-1,3-benzoxazol-2-yl)phenyl]-2-(2-phenylethyl)benzamide

C28H21N3O4 — CID 4524647

IUPACN-[2-(5-nitro-1,3-benzoxazol-2-yl)phenyl]-2-(2-phenylethyl)benzamide
SMILESO=C(Nc1ccccc1-c1nc2cc([N+](=O)[O-])ccc2o1)c1ccccc1CCc1ccccc1
InChIInChI=1S/C28H21N3O4/c32-27(22-11-5-4-10-20(22)15-14-19-8-2-1-3-9-19)29-24-13-7-6-12-23(24)28-30-25-18-21(31(33)34)16-17-26(25)35-28/h1-13,16-18H,14-15H2,(H,29,32)
InChIKeyFATUHPYCCCQBNC-UHFFFAOYSA-N
MW463.49 g/mol
LogP6.44
Rot. Bonds7

About N-[2-(5-nitro-1,3-benzoxazol-2-yl)phenyl]-2-(2-phenylethyl)benzamide

N-[2-(5-nitro-1,3-benzoxazol-2-yl)phenyl]-2-(2-phenylethyl)benzamide (PubChem CID 4524647) has the molecular formula C28H21N3O4 and a molecular weight of 463.49 g/mol. Its IUPAC name is N-[2-(5-nitro-1,3-benzoxazol-2-yl)phenyl]-2-(2-phenylethyl)benzamide.

Molecular Properties

Compound NameN-[2-(5-nitro-1,3-benzoxazol-2-yl)phenyl]-2-(2-phenylethyl)benzamide
PubChem CID4524647
Molecular FormulaC28H21N3O4
Molecular Weight463.49 g/mol
Exact Mass463.15
IUPAC NameN-[2-(5-nitro-1,3-benzoxazol-2-yl)phenyl]-2-(2-phenylethyl)benzamide
SMILESO=C(Nc1ccccc1-c1nc2cc([N+](=O)[O-])ccc2o1)c1ccccc1CCc1ccccc1
InChIInChI=1S/C28H21N3O4/c32-27(22-11-5-4-10-20(22)15-14-19-8-2-1-3-9-19)29-24-13-7-6-12-23(24)28-30-25-18-21(31(33)34)16-17-26(25)35-28/h1-13,16-18H,14-15H2,(H,29,32)
InChIKeyFATUHPYCCCQBNC-UHFFFAOYSA-N
XLogP6.44
TPSA98.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.49
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-chloroethyl N-[2-(5-nitro-1,3-benzoxazol-2-yl)phenyl]carbamate
CID 4177914
2-(1,3-dioxoisoindol-2-yl)-4-methyl-N-[2-(5-nitro-1,3-benzoxazol-2-yl)phenyl]pentanamide
CID 3678257
3,5-dinitro-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 5048093
4-nitro-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 3646590
2-methyl-3-nitro-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 5049639
N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]-4-phenylbenzamide
CID 3646592
4-chloro-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 4168190
3-(4-methoxyphenyl)-N-[2-(5-nitro-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide
CID 4229505
N-[2-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-3-phenylpropanamide
CID 4649343
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]acetamide
CID 4525881
2-(1,3-dioxoisoindol-2-yl)-4-methyl-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]pentanamide
CID 4533523
N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-4-nitrobenzamide
CID 3364996

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-nitro-1,3-benzoxazol-2-yl)phenyl]-2-(2-phenylethyl)benzamide?
The IUPAC name of N-[2-(5-nitro-1,3-benzoxazol-2-yl)phenyl]-2-(2-phenylethyl)benzamide (CID 4524647) is N-[2-(5-nitro-1,3-benzoxazol-2-yl)phenyl]-2-(2-phenylethyl)benzamide.
What is the SMILES notation for N-[2-(5-nitro-1,3-benzoxazol-2-yl)phenyl]-2-(2-phenylethyl)benzamide?
The canonical SMILES for N-[2-(5-nitro-1,3-benzoxazol-2-yl)phenyl]-2-(2-phenylethyl)benzamide is O=C(Nc1ccccc1-c1nc2cc([N+](=O)[O-])ccc2o1)c1ccccc1CCc1ccccc1.
What is the InChIKey of N-[2-(5-nitro-1,3-benzoxazol-2-yl)phenyl]-2-(2-phenylethyl)benzamide?
The InChIKey is FATUHPYCCCQBNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N3O4/c32-27(22-11-5-4-10-20(22)15-14-19-8-2-1-3-9-19)29-24-13-7-6-12-23(24)28-30-25-18-21(31(33)34)16-17-26(25)35-28/h1-13,16-18H,14-15H2,(H,29,32).
What are the key properties of N-[2-(5-nitro-1,3-benzoxazol-2-yl)phenyl]-2-(2-phenylethyl)benzamide?
N-[2-(5-nitro-1,3-benzoxazol-2-yl)phenyl]-2-(2-phenylethyl)benzamide has a molecular weight of 463.49 g/mol, XLogP of 6.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-nitro-1,3-benzoxazol-2-yl)phenyl]-2-(2-phenylethyl)benzamide is sourced from PubChem (CID 4524647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).