4-chloro-N-(3-methoxyphenyl)-3-nitrobenzamide;4-chloro-N-phenyl-3-(trifluoromethyl)benzamide

C28H20Cl2F3N3O5 — CID 68723635

IUPAC4-chloro-N-(3-methoxyphenyl)-3-nitrobenzamide;4-chloro-N-phenyl-3-(trifluoromethyl)benzamide
SMILESCOc1cccc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1.O=C(Nc1ccccc1)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C14H9ClF3NO.C14H11ClN2O4/c15-12-7-6-9(8-11(12)14(16,17)18)13(20)19-10-4-2-1-3-5-10;1-21-11-4-2-3-10(8-11)16-14(18)9-5-6-12(15)13(7-9)17(19)20/h1-8H,(H,19,20);2-8H,1H3,(H,16,18)
InChIKeyINMDQPZODFSRFC-UHFFFAOYSA-N
MW606.38 g/mol
LogP8.12
Rot. Bonds6

About 4-chloro-N-(3-methoxyphenyl)-3-nitrobenzamide;4-chloro-N-phenyl-3-(trifluoromethyl)benzamide

4-chloro-N-(3-methoxyphenyl)-3-nitrobenzamide;4-chloro-N-phenyl-3-(trifluoromethyl)benzamide (PubChem CID 68723635) has the molecular formula C28H20Cl2F3N3O5 and a molecular weight of 606.38 g/mol. Its IUPAC name is 4-chloro-N-(3-methoxyphenyl)-3-nitrobenzamide;4-chloro-N-phenyl-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-chloro-N-(3-methoxyphenyl)-3-nitrobenzamide;4-chloro-N-phenyl-3-(trifluoromethyl)benzamide
PubChem CID68723635
Molecular FormulaC28H20Cl2F3N3O5
Molecular Weight606.38 g/mol
Exact Mass605.07
IUPAC Name4-chloro-N-(3-methoxyphenyl)-3-nitrobenzamide;4-chloro-N-phenyl-3-(trifluoromethyl)benzamide
SMILESCOc1cccc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1.O=C(Nc1ccccc1)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C14H9ClF3NO.C14H11ClN2O4/c15-12-7-6-9(8-11(12)14(16,17)18)13(20)19-10-4-2-1-3-5-10;1-21-11-4-2-3-10(8-11)16-14(18)9-5-6-12(15)13(7-9)17(19)20/h1-8H,(H,19,20);2-8H,1H3,(H,16,18)
InChIKeyINMDQPZODFSRFC-UHFFFAOYSA-N
XLogP8.12
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.38
LogP ≤ 58.12
H-Bond Donors ≤ 52
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 4-chloro-N-(3-methoxyphenyl)-3-nitrobenzamide;4-chloro-N-phenyl-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-chloro-N-(3-methoxyphenyl)-3-nitrobenzamide;4-chloro-N-phenyl-3-(trifluoromethyl)benzamide (CID 68723635) is 4-chloro-N-(3-methoxyphenyl)-3-nitrobenzamide;4-chloro-N-phenyl-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-chloro-N-(3-methoxyphenyl)-3-nitrobenzamide;4-chloro-N-phenyl-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-chloro-N-(3-methoxyphenyl)-3-nitrobenzamide;4-chloro-N-phenyl-3-(trifluoromethyl)benzamide is COc1cccc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1.O=C(Nc1ccccc1)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 4-chloro-N-(3-methoxyphenyl)-3-nitrobenzamide;4-chloro-N-phenyl-3-(trifluoromethyl)benzamide?
The InChIKey is INMDQPZODFSRFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClF3NO.C14H11ClN2O4/c15-12-7-6-9(8-11(12)14(16,17)18)13(20)19-10-4-2-1-3-5-10;1-21-11-4-2-3-10(8-11)16-14(18)9-5-6-12(15)13(7-9)17(19)20/h1-8H,(H,19,20);2-8H,1H3,(H,16,18).
What are the key properties of 4-chloro-N-(3-methoxyphenyl)-3-nitrobenzamide;4-chloro-N-phenyl-3-(trifluoromethyl)benzamide?
4-chloro-N-(3-methoxyphenyl)-3-nitrobenzamide;4-chloro-N-phenyl-3-(trifluoromethyl)benzamide has a molecular weight of 606.38 g/mol, XLogP of 8.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(3-methoxyphenyl)-3-nitrobenzamide;4-chloro-N-phenyl-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 68723635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).