tert-butyl 4-[3-[4-(5-chloro-2-cyanophenyl)-5-(difluoromethyl)-2-oxo-1-pyridinyl]-2-oxobutyl]benzoate

C28H25ClF2N2O4 — CID 146782348

About tert-butyl 4-[3-[4-(5-chloro-2-cyanophenyl)-5-(difluoromethyl)-2-oxo-1-pyridinyl]-2-oxobutyl]benzoate

tert-butyl 4-[3-[4-(5-chloro-2-cyanophenyl)-5-(difluoromethyl)-2-oxo-1-pyridinyl]-2-oxobutyl]benzoate (PubChem CID 146782348) has the molecular formula C28H25ClF2N2O4 and a molecular weight of 526.97 g/mol. Its IUPAC name is tert-butyl 4-[3-[4-(5-chloro-2-cyanophenyl)-5-(difluoromethyl)-2-oxo-1-pyridinyl]-2-oxobutyl]benzoate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[4-(5-chloro-2-cyanophenyl)-5-(difluoromethyl)-2-oxo-1-pyridinyl]-2-oxobutyl]benzoate
• PubChem CID: 146782348
• Molecular Formula: C28H25ClF2N2O4
• Molecular Weight: 526.97 g/mol
• Exact Mass: 526.15
• IUPAC Name: tert-butyl 4-[3-[4-(5-chloro-2-cyanophenyl)-5-(difluoromethyl)-2-oxo-1-pyridinyl]-2-oxobutyl]benzoate
• SMILES: CC(C(=O)Cc1ccc(C(=O)OC(C)(C)C)cc1)n1cc(C(F)F)c(-c2cc(Cl)ccc2C#N)cc1=O
• InChI: InChI=1S/C28H25ClF2N2O4/c1-16(24(34)11-17-5-7-18(8-6-17)27(36)37-28(2,3)4)33-15-23(26(30)31)22(13-25(33)35)21-12-20(29)10-9-19(21)14-32/h5-10,12-13,15-16,26H,11H2,1-4H3
• InChIKey: RTXLTGMBXLXQNO-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 89.16 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.97
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[4-(5-chloro-2-cyanophenyl)-5-(difluoromethyl)-2-oxo-1-pyridinyl]-2-oxobutyl]benzoate?

The IUPAC name of tert-butyl 4-[3-[4-(5-chloro-2-cyanophenyl)-5-(difluoromethyl)-2-oxo-1-pyridinyl]-2-oxobutyl]benzoate (CID 146782348) is tert-butyl 4-[3-[4-(5-chloro-2-cyanophenyl)-5-(difluoromethyl)-2-oxo-1-pyridinyl]-2-oxobutyl]benzoate.

What is the SMILES notation for tert-butyl 4-[3-[4-(5-chloro-2-cyanophenyl)-5-(difluoromethyl)-2-oxo-1-pyridinyl]-2-oxobutyl]benzoate?

The canonical SMILES for tert-butyl 4-[3-[4-(5-chloro-2-cyanophenyl)-5-(difluoromethyl)-2-oxo-1-pyridinyl]-2-oxobutyl]benzoate is CC(C(=O)Cc1ccc(C(=O)OC(C)(C)C)cc1)n1cc(C(F)F)c(-c2cc(Cl)ccc2C#N)cc1=O.

What is the InChIKey of tert-butyl 4-[3-[4-(5-chloro-2-cyanophenyl)-5-(difluoromethyl)-2-oxo-1-pyridinyl]-2-oxobutyl]benzoate?

The InChIKey is RTXLTGMBXLXQNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClF2N2O4/c1-16(24(34)11-17-5-7-18(8-6-17)27(36)37-28(2,3)4)33-15-23(26(30)31)22(13-25(33)35)21-12-20(29)10-9-19(21)14-32/h5-10,12-13,15-16,26H,11H2,1-4H3.

What are the key properties of tert-butyl 4-[3-[4-(5-chloro-2-cyanophenyl)-5-(difluoromethyl)-2-oxo-1-pyridinyl]-2-oxobutyl]benzoate?

tert-butyl 4-[3-[4-(5-chloro-2-cyanophenyl)-5-(difluoromethyl)-2-oxo-1-pyridinyl]-2-oxobutyl]benzoate has a molecular weight of 526.97 g/mol, XLogP of 6.31, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[4-(5-chloro-2-cyanophenyl)-5-(difluoromethyl)-2-oxo-1-pyridinyl]-2-oxobutyl]benzoate is sourced from PubChem (CID 146782348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).