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

C21H13Cl2N3O4 — CID 2286305

IUPAC4-chloro-N-[2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-3-nitrobenzamide
SMILESCc1ccc2oc(-c3ccc(Cl)c(NC(=O)c4ccc(Cl)c([N+](=O)[O-])c4)c3)nc2c1
InChIInChI=1S/C21H13Cl2N3O4/c1-11-2-7-19-17(8-11)25-21(30-19)13-4-5-14(22)16(9-13)24-20(27)12-3-6-15(23)18(10-12)26(28)29/h2-10H,1H3,(H,24,27)
InChIKeyDBWJQQHRTKVYPP-UHFFFAOYSA-N
MW442.26 g/mol
LogP6.27
Rot. Bonds4

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

4-chloro-N-[2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-3-nitrobenzamide (PubChem CID 2286305) has the molecular formula C21H13Cl2N3O4 and a molecular weight of 442.26 g/mol. Its IUPAC name is 4-chloro-N-[2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-3-nitrobenzamide
PubChem CID2286305
Molecular FormulaC21H13Cl2N3O4
Molecular Weight442.26 g/mol
Exact Mass441.03
IUPAC Name4-chloro-N-[2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-3-nitrobenzamide
SMILESCc1ccc2oc(-c3ccc(Cl)c(NC(=O)c4ccc(Cl)c([N+](=O)[O-])c4)c3)nc2c1
InChIInChI=1S/C21H13Cl2N3O4/c1-11-2-7-19-17(8-11)25-21(30-19)13-4-5-14(22)16(9-13)24-20(27)12-3-6-15(23)18(10-12)26(28)29/h2-10H,1H3,(H,24,27)
InChIKeyDBWJQQHRTKVYPP-UHFFFAOYSA-N
XLogP6.27
TPSA98.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.26
LogP ≤ 56.27
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-[2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-4-nitrobenzamide
CID 21212625
N-[2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 1423465
4-chloro-N-(2-chloro-5-methylphenyl)-3-nitrobenzamide
CID 102504215
N-[2-chloro-5-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-4-nitrobenzamide
CID 3669235
3-chloro-N-[2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-4-ethoxybenzamide
CID 2911706
2-chloro-N-[2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 23961409
N-[2-chloro-5-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17116757
3,4-dichloro-N-[2-chloro-5-(5-chloro-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 17110487
3-chloro-N-[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-4-methylbenzamide
CID 4518075
N-[2-chloro-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-3-methyl-4-nitrobenzamide
CID 3302134
N-[2-chloro-5-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2-nitrobenzamide
CID 3343969
4-chloro-N-[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]-3-nitrobenzamide
CID 3970045

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-3-nitrobenzamide?
The IUPAC name of 4-chloro-N-[2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-3-nitrobenzamide (CID 2286305) is 4-chloro-N-[2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-3-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-3-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-3-nitrobenzamide is Cc1ccc2oc(-c3ccc(Cl)c(NC(=O)c4ccc(Cl)c([N+](=O)[O-])c4)c3)nc2c1.
What is the InChIKey of 4-chloro-N-[2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-3-nitrobenzamide?
The InChIKey is DBWJQQHRTKVYPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl2N3O4/c1-11-2-7-19-17(8-11)25-21(30-19)13-4-5-14(22)16(9-13)24-20(27)12-3-6-15(23)18(10-12)26(28)29/h2-10H,1H3,(H,24,27).
What are the key properties of 4-chloro-N-[2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-3-nitrobenzamide?
4-chloro-N-[2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-3-nitrobenzamide has a molecular weight of 442.26 g/mol, XLogP of 6.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-3-nitrobenzamide is sourced from PubChem (CID 2286305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).