2-(2,4-dimethylanilino)-3,4-difluoro-5-(3-nitrosopyrrolidine-1-carbonyl)benzoic acid;ethane

C22H25F2N3O4 — CID 142085687

IUPAC2-(2,4-dimethylanilino)-3,4-difluoro-5-(3-nitrosopyrrolidine-1-carbonyl)benzoic acid;ethane
SMILESCC.Cc1ccc(Nc2c(C(=O)O)cc(C(=O)N3CCC(N=O)C3)c(F)c2F)c(C)c1
InChIInChI=1S/C20H19F2N3O4.C2H6/c1-10-3-4-15(11(2)7-10)23-18-14(20(27)28)8-13(16(21)17(18)22)19(26)25-6-5-12(9-25)24-29;1-2/h3-4,7-8,12,23H,5-6,9H2,1-2H3,(H,27,28);1-2H3
InChIKeyOMVCWWXUZZUQPH-UHFFFAOYSA-N
MW433.46 g/mol
LogP5.03
Rot. Bonds5

About 2-(2,4-dimethylanilino)-3,4-difluoro-5-(3-nitrosopyrrolidine-1-carbonyl)benzoic acid;ethane

2-(2,4-dimethylanilino)-3,4-difluoro-5-(3-nitrosopyrrolidine-1-carbonyl)benzoic acid;ethane (PubChem CID 142085687) has the molecular formula C22H25F2N3O4 and a molecular weight of 433.46 g/mol. Its IUPAC name is 2-(2,4-dimethylanilino)-3,4-difluoro-5-(3-nitrosopyrrolidine-1-carbonyl)benzoic acid;ethane.

Molecular Properties

Compound Name2-(2,4-dimethylanilino)-3,4-difluoro-5-(3-nitrosopyrrolidine-1-carbonyl)benzoic acid;ethane
PubChem CID142085687
Molecular FormulaC22H25F2N3O4
Molecular Weight433.46 g/mol
Exact Mass433.18
IUPAC Name2-(2,4-dimethylanilino)-3,4-difluoro-5-(3-nitrosopyrrolidine-1-carbonyl)benzoic acid;ethane
SMILESCC.Cc1ccc(Nc2c(C(=O)O)cc(C(=O)N3CCC(N=O)C3)c(F)c2F)c(C)c1
InChIInChI=1S/C20H19F2N3O4.C2H6/c1-10-3-4-15(11(2)7-10)23-18-14(20(27)28)8-13(16(21)17(18)22)19(26)25-6-5-12(9-25)24-29;1-2/h3-4,7-8,12,23H,5-6,9H2,1-2H3,(H,27,28);1-2H3
InChIKeyOMVCWWXUZZUQPH-UHFFFAOYSA-N
XLogP5.03
TPSA99.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.46
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethylanilino)-3,4-difluoro-5-(3-nitrosopyrrolidine-1-carbonyl)benzoic acid;ethane?
The IUPAC name of 2-(2,4-dimethylanilino)-3,4-difluoro-5-(3-nitrosopyrrolidine-1-carbonyl)benzoic acid;ethane (CID 142085687) is 2-(2,4-dimethylanilino)-3,4-difluoro-5-(3-nitrosopyrrolidine-1-carbonyl)benzoic acid;ethane.
What is the SMILES notation for 2-(2,4-dimethylanilino)-3,4-difluoro-5-(3-nitrosopyrrolidine-1-carbonyl)benzoic acid;ethane?
The canonical SMILES for 2-(2,4-dimethylanilino)-3,4-difluoro-5-(3-nitrosopyrrolidine-1-carbonyl)benzoic acid;ethane is CC.Cc1ccc(Nc2c(C(=O)O)cc(C(=O)N3CCC(N=O)C3)c(F)c2F)c(C)c1.
What is the InChIKey of 2-(2,4-dimethylanilino)-3,4-difluoro-5-(3-nitrosopyrrolidine-1-carbonyl)benzoic acid;ethane?
The InChIKey is OMVCWWXUZZUQPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N3O4.C2H6/c1-10-3-4-15(11(2)7-10)23-18-14(20(27)28)8-13(16(21)17(18)22)19(26)25-6-5-12(9-25)24-29;1-2/h3-4,7-8,12,23H,5-6,9H2,1-2H3,(H,27,28);1-2H3.
What are the key properties of 2-(2,4-dimethylanilino)-3,4-difluoro-5-(3-nitrosopyrrolidine-1-carbonyl)benzoic acid;ethane?
2-(2,4-dimethylanilino)-3,4-difluoro-5-(3-nitrosopyrrolidine-1-carbonyl)benzoic acid;ethane has a molecular weight of 433.46 g/mol, XLogP of 5.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethylanilino)-3,4-difluoro-5-(3-nitrosopyrrolidine-1-carbonyl)benzoic acid;ethane is sourced from PubChem (CID 142085687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).