2-[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-1-(4-methyl-3,5-dinitrophenyl)ethanone

C23H16ClN3O6 — CID 44582142

IUPAC2-[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-1-(4-methyl-3,5-dinitrophenyl)ethanone
SMILESCc1ccc(-c2nc3cc(Cl)ccc3o2)cc1CC(=O)c1cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c1
InChIInChI=1S/C23H16ClN3O6/c1-12-3-4-14(23-25-18-11-17(24)5-6-22(18)33-23)7-15(12)10-21(28)16-8-19(26(29)30)13(2)20(9-16)27(31)32/h3-9,11H,10H2,1-2H3
InChIKeySGGSMDRHYNUCIO-UHFFFAOYSA-N
MW465.85 g/mol
LogP6.01
Rot. Bonds6

About 2-[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-1-(4-methyl-3,5-dinitrophenyl)ethanone

2-[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-1-(4-methyl-3,5-dinitrophenyl)ethanone (PubChem CID 44582142) has the molecular formula C23H16ClN3O6 and a molecular weight of 465.85 g/mol. Its IUPAC name is 2-[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-1-(4-methyl-3,5-dinitrophenyl)ethanone.

Molecular Properties

Compound Name2-[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-1-(4-methyl-3,5-dinitrophenyl)ethanone
PubChem CID44582142
Molecular FormulaC23H16ClN3O6
Molecular Weight465.85 g/mol
Exact Mass465.07
IUPAC Name2-[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-1-(4-methyl-3,5-dinitrophenyl)ethanone
SMILESCc1ccc(-c2nc3cc(Cl)ccc3o2)cc1CC(=O)c1cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c1
InChIInChI=1S/C23H16ClN3O6/c1-12-3-4-14(23-25-18-11-17(24)5-6-22(18)33-23)7-15(12)10-21(28)16-8-19(26(29)30)13(2)20(9-16)27(31)32/h3-9,11H,10H2,1-2H3
InChIKeySGGSMDRHYNUCIO-UHFFFAOYSA-N
XLogP6.01
TPSA129.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.85
LogP ≤ 56.01
H-Bond Donors ≤ 50
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-[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-1-(4-methyl-3,5-dinitrophenyl)ethanone?
The IUPAC name of 2-[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-1-(4-methyl-3,5-dinitrophenyl)ethanone (CID 44582142) is 2-[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-1-(4-methyl-3,5-dinitrophenyl)ethanone.
What is the SMILES notation for 2-[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-1-(4-methyl-3,5-dinitrophenyl)ethanone?
The canonical SMILES for 2-[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-1-(4-methyl-3,5-dinitrophenyl)ethanone is Cc1ccc(-c2nc3cc(Cl)ccc3o2)cc1CC(=O)c1cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-1-(4-methyl-3,5-dinitrophenyl)ethanone?
The InChIKey is SGGSMDRHYNUCIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClN3O6/c1-12-3-4-14(23-25-18-11-17(24)5-6-22(18)33-23)7-15(12)10-21(28)16-8-19(26(29)30)13(2)20(9-16)27(31)32/h3-9,11H,10H2,1-2H3.
What are the key properties of 2-[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-1-(4-methyl-3,5-dinitrophenyl)ethanone?
2-[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-1-(4-methyl-3,5-dinitrophenyl)ethanone has a molecular weight of 465.85 g/mol, XLogP of 6.01, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-1-(4-methyl-3,5-dinitrophenyl)ethanone is sourced from PubChem (CID 44582142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).