N-(2-benzyl-1,3-benzoxazol-5-yl)-2-chloro-4-nitrobenzamide

C21H14ClN3O4 — CID 17163184

IUPACN-(2-benzyl-1,3-benzoxazol-5-yl)-2-chloro-4-nitrobenzamide
SMILESO=C(Nc1ccc2oc(Cc3ccccc3)nc2c1)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C21H14ClN3O4/c22-17-12-15(25(27)28)7-8-16(17)21(26)23-14-6-9-19-18(11-14)24-20(29-19)10-13-4-2-1-3-5-13/h1-9,11-12H,10H2,(H,23,26)
InChIKeySMVDXJQETVOEJQ-UHFFFAOYSA-N
MW407.81 g/mol
LogP5.23
Rot. Bonds5

About N-(2-benzyl-1,3-benzoxazol-5-yl)-2-chloro-4-nitrobenzamide

N-(2-benzyl-1,3-benzoxazol-5-yl)-2-chloro-4-nitrobenzamide (PubChem CID 17163184) has the molecular formula C21H14ClN3O4 and a molecular weight of 407.81 g/mol. Its IUPAC name is N-(2-benzyl-1,3-benzoxazol-5-yl)-2-chloro-4-nitrobenzamide.

Molecular Properties

Compound NameN-(2-benzyl-1,3-benzoxazol-5-yl)-2-chloro-4-nitrobenzamide
PubChem CID17163184
Molecular FormulaC21H14ClN3O4
Molecular Weight407.81 g/mol
Exact Mass407.07
IUPAC NameN-(2-benzyl-1,3-benzoxazol-5-yl)-2-chloro-4-nitrobenzamide
SMILESO=C(Nc1ccc2oc(Cc3ccccc3)nc2c1)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C21H14ClN3O4/c22-17-12-15(25(27)28)7-8-16(17)21(26)23-14-6-9-19-18(11-14)24-20(29-19)10-13-4-2-1-3-5-13/h1-9,11-12H,10H2,(H,23,26)
InChIKeySMVDXJQETVOEJQ-UHFFFAOYSA-N
XLogP5.23
TPSA98.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.81
LogP ≤ 55.23
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-[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]-4-nitrobenzamide
CID 23819434
2-chloro-N-[4-[[4-[(2-chloro-4-nitrobenzoyl)amino]phenyl]methyl]phenyl]-4-nitrobenzamide
CID 5192048
N-(2-benzyl-1,3-benzoxazol-5-yl)-3,5-dichloro-2-methoxybenzamide
CID 17163170
2-chloro-N-[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]-4-nitrobenzamide
CID 23095989
N-(2-benzyl-1,3-benzoxazol-5-yl)-5-(2-chlorophenyl)furan-2-carboxamide
CID 17163223
N-[2-[(4-chlorophenyl)methyl]-1,3-benzoxazol-5-yl]-2-phenylacetamide
CID 3013306
N-(2-benzyl-1,3-benzoxazol-5-yl)-2-methoxy-3-methylbenzamide
CID 17163167
2-chloro-N-(2-naphthalen-2-yl-1,3-benzoxazol-5-yl)-5-nitrobenzamide
CID 2173634
2-chloro-N-[3-chloro-4-(2-oxochromen-3-yl)phenyl]-4-nitrobenzamide
CID 2229836
N-(2-benzyl-1,3-benzoxazol-5-yl)-2,2,2-trifluoroacetamide
CID 17163179
2-chloro-N-[(2S)-3-methyl-1-[(2-methyl-1,3-benzoxazol-5-yl)amino]-1-oxobutan-2-yl]-4-nitrobenzamide
CID 37040342
2-chloro-N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-4-nitrobenzamide
CID 2281911

Frequently Asked Questions

What is the IUPAC name of N-(2-benzyl-1,3-benzoxazol-5-yl)-2-chloro-4-nitrobenzamide?
The IUPAC name of N-(2-benzyl-1,3-benzoxazol-5-yl)-2-chloro-4-nitrobenzamide (CID 17163184) is N-(2-benzyl-1,3-benzoxazol-5-yl)-2-chloro-4-nitrobenzamide.
What is the SMILES notation for N-(2-benzyl-1,3-benzoxazol-5-yl)-2-chloro-4-nitrobenzamide?
The canonical SMILES for N-(2-benzyl-1,3-benzoxazol-5-yl)-2-chloro-4-nitrobenzamide is O=C(Nc1ccc2oc(Cc3ccccc3)nc2c1)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of N-(2-benzyl-1,3-benzoxazol-5-yl)-2-chloro-4-nitrobenzamide?
The InChIKey is SMVDXJQETVOEJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClN3O4/c22-17-12-15(25(27)28)7-8-16(17)21(26)23-14-6-9-19-18(11-14)24-20(29-19)10-13-4-2-1-3-5-13/h1-9,11-12H,10H2,(H,23,26).
What are the key properties of N-(2-benzyl-1,3-benzoxazol-5-yl)-2-chloro-4-nitrobenzamide?
N-(2-benzyl-1,3-benzoxazol-5-yl)-2-chloro-4-nitrobenzamide has a molecular weight of 407.81 g/mol, XLogP of 5.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzyl-1,3-benzoxazol-5-yl)-2-chloro-4-nitrobenzamide is sourced from PubChem (CID 17163184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).