N-[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-2-nitrobenzamide

C22H17N3O4 — CID 1371953

IUPACN-[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-2-nitrobenzamide
SMILESCc1cc(C)c2oc(-c3ccc(NC(=O)c4ccccc4[N+](=O)[O-])cc3)nc2c1
InChIInChI=1S/C22H17N3O4/c1-13-11-14(2)20-18(12-13)24-22(29-20)15-7-9-16(10-8-15)23-21(26)17-5-3-4-6-19(17)25(27)28/h3-12H,1-2H3,(H,23,26)
InChIKeyDRPVBWAJKUSJHM-UHFFFAOYSA-N
MW387.40 g/mol
LogP5.27
Rot. Bonds4

About N-[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-2-nitrobenzamide

N-[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-2-nitrobenzamide (PubChem CID 1371953) has the molecular formula C22H17N3O4 and a molecular weight of 387.40 g/mol. Its IUPAC name is N-[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-2-nitrobenzamide
PubChem CID1371953
Molecular FormulaC22H17N3O4
Molecular Weight387.40 g/mol
Exact Mass387.12
IUPAC NameN-[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-2-nitrobenzamide
SMILESCc1cc(C)c2oc(-c3ccc(NC(=O)c4ccccc4[N+](=O)[O-])cc3)nc2c1
InChIInChI=1S/C22H17N3O4/c1-13-11-14(2)20-18(12-13)24-22(29-20)15-7-9-16(10-8-15)23-21(26)17-5-3-4-6-19(17)25(27)28/h3-12H,1-2H3,(H,23,26)
InChIKeyDRPVBWAJKUSJHM-UHFFFAOYSA-N
XLogP5.27
TPSA98.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.40
LogP ≤ 55.27
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-[4-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]-2-nitrobenzamide
CID 1072986
N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-methyl-3-nitrobenzamide
CID 2281557
2-chloro-N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-5-nitrobenzamide
CID 3677894
5-bromo-N-[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]furan-2-carboxamide
CID 1333568
N-[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 1495055
2-methyl-N-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 698044
N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3-nitrobenzamide
CID 3106201
N-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methoxy-3-methylbenzamide
CID 2192096
N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-2-nitrobenzamide
CID 135670461
N-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-2-methyl-3-nitrobenzamide
CID 2198795
N-[[4-chloro-3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methyl-3-nitrobenzamide
CID 5063803
2-nitro-N-(4-phenylphenyl)benzamide
CID 3096329

Frequently Asked Questions

What is the IUPAC name of N-[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-2-nitrobenzamide?
The IUPAC name of N-[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-2-nitrobenzamide (CID 1371953) is N-[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-2-nitrobenzamide.
What is the SMILES notation for N-[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-2-nitrobenzamide?
The canonical SMILES for N-[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-2-nitrobenzamide is Cc1cc(C)c2oc(-c3ccc(NC(=O)c4ccccc4[N+](=O)[O-])cc3)nc2c1.
What is the InChIKey of N-[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-2-nitrobenzamide?
The InChIKey is DRPVBWAJKUSJHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O4/c1-13-11-14(2)20-18(12-13)24-22(29-20)15-7-9-16(10-8-15)23-21(26)17-5-3-4-6-19(17)25(27)28/h3-12H,1-2H3,(H,23,26).
What are the key properties of N-[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-2-nitrobenzamide?
N-[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-2-nitrobenzamide has a molecular weight of 387.40 g/mol, XLogP of 5.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-2-nitrobenzamide is sourced from PubChem (CID 1371953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).