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

C23H19N3O4 — CID 1326830

IUPAC2-nitro-N-[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]benzamide
SMILESCC(C)c1ccc2oc(-c3cccc(NC(=O)c4ccccc4[N+](=O)[O-])c3)nc2c1
InChIInChI=1S/C23H19N3O4/c1-14(2)15-10-11-21-19(13-15)25-23(30-21)16-6-5-7-17(12-16)24-22(27)18-8-3-4-9-20(18)26(28)29/h3-14H,1-2H3,(H,24,27)
InChIKeyHNFYJZHHPYGIGT-UHFFFAOYSA-N
MW401.42 g/mol
LogP5.78
Rot. Bonds5

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

2-nitro-N-[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]benzamide (PubChem CID 1326830) has the molecular formula C23H19N3O4 and a molecular weight of 401.42 g/mol. Its IUPAC name is 2-nitro-N-[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]benzamide.

Molecular Properties

Compound Name2-nitro-N-[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]benzamide
PubChem CID1326830
Molecular FormulaC23H19N3O4
Molecular Weight401.42 g/mol
Exact Mass401.14
IUPAC Name2-nitro-N-[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]benzamide
SMILESCC(C)c1ccc2oc(-c3cccc(NC(=O)c4ccccc4[N+](=O)[O-])c3)nc2c1
InChIInChI=1S/C23H19N3O4/c1-14(2)15-10-11-21-19(13-15)25-23(30-21)16-6-5-7-17(12-16)24-22(27)18-8-3-4-9-20(18)26(28)29/h3-14H,1-2H3,(H,24,27)
InChIKeyHNFYJZHHPYGIGT-UHFFFAOYSA-N
XLogP5.78
TPSA98.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.42
LogP ≤ 55.78
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

N-[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-2-nitrobenzamide
CID 2192684
2-(2-nitrophenoxy)-N-[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]acetamide
CID 23827426
3-chloro-7-nitro-N-[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-1-benzothiophene-2-carboxamide
CID 17018373
2,4-dichloro-N-[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 2269192
2-methyl-N-[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]-3-nitrobenzamide
CID 2279203
2,2,2-trifluoro-N-[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]acetamide
CID 9185231
3-methyl-N-[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]butanamide
CID 23766038
4-ethyl-N-[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 15987513
N-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]-2-nitrobenzamide
CID 5259179
2-methyl-N-[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 5229080
N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-2-nitrobenzamide
CID 1422331
N-[[2-methoxy-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methyl-3-nitrobenzamide
CID 17114960

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]benzamide?
The IUPAC name of 2-nitro-N-[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]benzamide (CID 1326830) is 2-nitro-N-[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]benzamide.
What is the SMILES notation for 2-nitro-N-[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]benzamide?
The canonical SMILES for 2-nitro-N-[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]benzamide is CC(C)c1ccc2oc(-c3cccc(NC(=O)c4ccccc4[N+](=O)[O-])c3)nc2c1.
What is the InChIKey of 2-nitro-N-[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]benzamide?
The InChIKey is HNFYJZHHPYGIGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O4/c1-14(2)15-10-11-21-19(13-15)25-23(30-21)16-6-5-7-17(12-16)24-22(27)18-8-3-4-9-20(18)26(28)29/h3-14H,1-2H3,(H,24,27).
What are the key properties of 2-nitro-N-[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]benzamide?
2-nitro-N-[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]benzamide has a molecular weight of 401.42 g/mol, XLogP of 5.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]benzamide is sourced from PubChem (CID 1326830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).