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

C22H16ClN3O6 — CID 17128481

IUPAC2-chloro-N-[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]-5-nitrobenzamide
SMILESCOc1ccc(-c2nc3cc(NC(=O)c4cc([N+](=O)[O-])ccc4Cl)ccc3o2)cc1OC
InChIInChI=1S/C22H16ClN3O6/c1-30-19-7-3-12(9-20(19)31-2)22-25-17-10-13(4-8-18(17)32-22)24-21(27)15-11-14(26(28)29)5-6-16(15)23/h3-11H,1-2H3,(H,24,27)
InChIKeyYEBLHQOXFSBDCM-UHFFFAOYSA-N
MW453.84 g/mol
LogP5.33
Rot. Bonds6

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

2-chloro-N-[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]-5-nitrobenzamide (PubChem CID 17128481) has the molecular formula C22H16ClN3O6 and a molecular weight of 453.84 g/mol. Its IUPAC name is 2-chloro-N-[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]-5-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]-5-nitrobenzamide
PubChem CID17128481
Molecular FormulaC22H16ClN3O6
Molecular Weight453.84 g/mol
Exact Mass453.07
IUPAC Name2-chloro-N-[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]-5-nitrobenzamide
SMILESCOc1ccc(-c2nc3cc(NC(=O)c4cc([N+](=O)[O-])ccc4Cl)ccc3o2)cc1OC
InChIInChI=1S/C22H16ClN3O6/c1-30-19-7-3-12(9-20(19)31-2)22-25-17-10-13(4-8-18(17)32-22)24-21(27)15-11-14(26(28)29)5-6-16(15)23/h3-11H,1-2H3,(H,24,27)
InChIKeyYEBLHQOXFSBDCM-UHFFFAOYSA-N
XLogP5.33
TPSA116.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.84
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]-5-nitrobenzamide?
The IUPAC name of 2-chloro-N-[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]-5-nitrobenzamide (CID 17128481) is 2-chloro-N-[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]-5-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]-5-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]-5-nitrobenzamide is COc1ccc(-c2nc3cc(NC(=O)c4cc([N+](=O)[O-])ccc4Cl)ccc3o2)cc1OC.
What is the InChIKey of 2-chloro-N-[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]-5-nitrobenzamide?
The InChIKey is YEBLHQOXFSBDCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN3O6/c1-30-19-7-3-12(9-20(19)31-2)22-25-17-10-13(4-8-18(17)32-22)24-21(27)15-11-14(26(28)29)5-6-16(15)23/h3-11H,1-2H3,(H,24,27).
What are the key properties of 2-chloro-N-[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]-5-nitrobenzamide?
2-chloro-N-[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]-5-nitrobenzamide has a molecular weight of 453.84 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]-5-nitrobenzamide is sourced from PubChem (CID 17128481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).