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

C22H17N3O4 — CID 3106201

IUPACN-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3-nitrobenzamide
SMILESCc1cc(C)c2oc(-c3cccc(NC(=O)c4cccc([N+](=O)[O-])c4)c3)nc2c1
InChIInChI=1S/C22H17N3O4/c1-13-9-14(2)20-19(10-13)24-22(29-20)16-6-3-7-17(11-16)23-21(26)15-5-4-8-18(12-15)25(27)28/h3-12H,1-2H3,(H,23,26)
InChIKeyDQWYTNHABWUBJY-UHFFFAOYSA-N
MW387.40 g/mol
LogP5.27
Rot. Bonds4

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

N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3-nitrobenzamide (PubChem CID 3106201) has the molecular formula C22H17N3O4 and a molecular weight of 387.40 g/mol. Its IUPAC name is N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3-nitrobenzamide
PubChem CID3106201
Molecular FormulaC22H17N3O4
Molecular Weight387.40 g/mol
Exact Mass387.12
IUPAC NameN-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3-nitrobenzamide
SMILESCc1cc(C)c2oc(-c3cccc(NC(=O)c4cccc([N+](=O)[O-])c4)c3)nc2c1
InChIInChI=1S/C22H17N3O4/c1-13-9-14(2)20-19(10-13)24-22(29-20)16-6-3-7-17(11-16)23-21(26)15-5-4-8-18(12-15)25(27)28/h3-12H,1-2H3,(H,23,26)
InChIKeyDQWYTNHABWUBJY-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

2-chloro-N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-5-nitrobenzamide
CID 3677894
N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3-iodobenzamide
CID 3106200
N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3-(2-oxochromen-3-yl)benzamide
CID 3904320
2-chloro-N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]acetamide
CID 91683656
2,2,2-trichloro-N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]acetamide
CID 1338293
N-[5-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-3-nitrobenzamide
CID 3885704
N-[3-(1,3-benzoxazol-2-yl)phenyl]-3-methyl-4-nitrobenzamide
CID 1068351
N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-4-(2-oxochromen-3-yl)benzamide
CID 3637039
N-(3,5-dimethylphenyl)-3-nitrobenzamide
CID 710720
N-[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-2-nitrobenzamide
CID 1371953
N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]hexanamide
CID 3285271
3,5-dibromo-N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-2-methoxybenzamide
CID 17318724

Frequently Asked Questions

What is the IUPAC name of N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3-nitrobenzamide?
The IUPAC name of N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3-nitrobenzamide (CID 3106201) is N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3-nitrobenzamide.
What is the SMILES notation for N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3-nitrobenzamide?
The canonical SMILES for N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3-nitrobenzamide is Cc1cc(C)c2oc(-c3cccc(NC(=O)c4cccc([N+](=O)[O-])c4)c3)nc2c1.
What is the InChIKey of N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3-nitrobenzamide?
The InChIKey is DQWYTNHABWUBJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O4/c1-13-9-14(2)20-19(10-13)24-22(29-20)16-6-3-7-17(11-16)23-21(26)15-5-4-8-18(12-15)25(27)28/h3-12H,1-2H3,(H,23,26).
What are the key properties of N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3-nitrobenzamide?
N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3-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-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3-nitrobenzamide is sourced from PubChem (CID 3106201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).