2-chloro-N-[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-5-nitrobenzamide

C21H13Cl2N3O4 — CID 2173635

IUPAC2-chloro-N-[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-5-nitrobenzamide
SMILESCc1ccc(-c2nc3cc(Cl)ccc3o2)cc1NC(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C21H13Cl2N3O4/c1-11-2-3-12(21-25-18-9-13(22)4-7-19(18)30-21)8-17(11)24-20(27)15-10-14(26(28)29)5-6-16(15)23/h2-10H,1H3,(H,24,27)
InChIKeyCXHISGRYXILJHL-UHFFFAOYSA-N
MW442.26 g/mol
LogP6.27
Rot. Bonds4

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

2-chloro-N-[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-5-nitrobenzamide (PubChem CID 2173635) has the molecular formula C21H13Cl2N3O4 and a molecular weight of 442.26 g/mol. Its IUPAC name is 2-chloro-N-[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-5-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-5-nitrobenzamide
PubChem CID2173635
Molecular FormulaC21H13Cl2N3O4
Molecular Weight442.26 g/mol
Exact Mass441.03
IUPAC Name2-chloro-N-[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-5-nitrobenzamide
SMILESCc1ccc(-c2nc3cc(Cl)ccc3o2)cc1NC(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C21H13Cl2N3O4/c1-11-2-3-12(21-25-18-9-13(22)4-7-19(18)30-21)8-17(11)24-20(27)15-10-14(26(28)29)5-6-16(15)23/h2-10H,1H3,(H,24,27)
InChIKeyCXHISGRYXILJHL-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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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-5-nitrobenzamide?
The IUPAC name of 2-chloro-N-[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-5-nitrobenzamide (CID 2173635) is 2-chloro-N-[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-5-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-5-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-5-nitrobenzamide is Cc1ccc(-c2nc3cc(Cl)ccc3o2)cc1NC(=O)c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 2-chloro-N-[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-5-nitrobenzamide?
The InChIKey is CXHISGRYXILJHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl2N3O4/c1-11-2-3-12(21-25-18-9-13(22)4-7-19(18)30-21)8-17(11)24-20(27)15-10-14(26(28)29)5-6-16(15)23/h2-10H,1H3,(H,24,27).
What are the key properties of 2-chloro-N-[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-5-nitrobenzamide?
2-chloro-N-[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-5-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 2-chloro-N-[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-5-nitrobenzamide is sourced from PubChem (CID 2173635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).