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

C22H16ClN3O4 — CID 3677894

IUPAC2-chloro-N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-5-nitrobenzamide
SMILESCc1cc(C)c2oc(-c3cccc(NC(=O)c4cc([N+](=O)[O-])ccc4Cl)c3)nc2c1
InChIInChI=1S/C22H16ClN3O4/c1-12-8-13(2)20-19(9-12)25-22(30-20)14-4-3-5-15(10-14)24-21(27)17-11-16(26(28)29)6-7-18(17)23/h3-11H,1-2H3,(H,24,27)
InChIKeyZSGNXMIKFZHQQC-UHFFFAOYSA-N
MW421.84 g/mol
LogP5.93
Rot. Bonds4

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

2-chloro-N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-5-nitrobenzamide (PubChem CID 3677894) has the molecular formula C22H16ClN3O4 and a molecular weight of 421.84 g/mol. Its IUPAC name is 2-chloro-N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-5-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-5-nitrobenzamide
PubChem CID3677894
Molecular FormulaC22H16ClN3O4
Molecular Weight421.84 g/mol
Exact Mass421.08
IUPAC Name2-chloro-N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-5-nitrobenzamide
SMILESCc1cc(C)c2oc(-c3cccc(NC(=O)c4cc([N+](=O)[O-])ccc4Cl)c3)nc2c1
InChIInChI=1S/C22H16ClN3O4/c1-12-8-13(2)20-19(9-12)25-22(30-20)14-4-3-5-15(10-14)24-21(27)17-11-16(26(28)29)6-7-18(17)23/h3-11H,1-2H3,(H,24,27)
InChIKeyZSGNXMIKFZHQQC-UHFFFAOYSA-N
XLogP5.93
TPSA98.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.84
LogP ≤ 55.93
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

N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3-nitrobenzamide
CID 3106201
2-chloro-N-[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]-5-nitrobenzamide
CID 17092603
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-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]-2-chloro-5-nitrobenzamide
CID 1361481
N-(3-benzo[e][1,3]benzoxazol-2-ylphenyl)-2-chloro-5-nitrobenzamide
CID 39380150
N-[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-2-nitrobenzamide
CID 1371953
2-chloro-N-(2-naphthalen-2-yl-1,3-benzoxazol-5-yl)-5-nitrobenzamide
CID 2173634
N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3-iodobenzamide
CID 3106200
3,5-dibromo-N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-2-methoxybenzamide
CID 17318724
5-chloro-N-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 17113984
2-chloro-N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-5-iodobenzamide
CID 3117254

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-5-nitrobenzamide?
The IUPAC name of 2-chloro-N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-5-nitrobenzamide (CID 3677894) is 2-chloro-N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-5-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-5-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-5-nitrobenzamide is Cc1cc(C)c2oc(-c3cccc(NC(=O)c4cc([N+](=O)[O-])ccc4Cl)c3)nc2c1.
What is the InChIKey of 2-chloro-N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-5-nitrobenzamide?
The InChIKey is ZSGNXMIKFZHQQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN3O4/c1-12-8-13(2)20-19(9-12)25-22(30-20)14-4-3-5-15(10-14)24-21(27)17-11-16(26(28)29)6-7-18(17)23/h3-11H,1-2H3,(H,24,27).
What are the key properties of 2-chloro-N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-5-nitrobenzamide?
2-chloro-N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-5-nitrobenzamide has a molecular weight of 421.84 g/mol, XLogP of 5.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-5-nitrobenzamide is sourced from PubChem (CID 3677894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).