tert-butyl 4-[3-[4-[5-chloro-2-(difluoromethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-oxobutyl]benzoate

C28H28ClF2NO6 — CID 148781191

IUPACtert-butyl 4-[3-[4-[5-chloro-2-(difluoromethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-oxobutyl]benzoate
SMILESCOc1cn(C(C)C(=O)Cc2ccc(C(=O)OC(C)(C)C)cc2)c(=O)cc1-c1cc(Cl)ccc1OC(F)F
InChIInChI=1S/C28H28ClF2NO6/c1-16(22(33)12-17-6-8-18(9-7-17)26(35)38-28(2,3)4)32-15-24(36-5)21(14-25(32)34)20-13-19(29)10-11-23(20)37-27(30)31/h6-11,13-16,27H,12H2,1-5H3
InChIKeyOKIFMUOQRFPKSN-UHFFFAOYSA-N
MW547.98 g/mol
LogP6.11
Rot. Bonds9

About tert-butyl 4-[3-[4-[5-chloro-2-(difluoromethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-oxobutyl]benzoate

tert-butyl 4-[3-[4-[5-chloro-2-(difluoromethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-oxobutyl]benzoate (PubChem CID 148781191) has the molecular formula C28H28ClF2NO6 and a molecular weight of 547.98 g/mol. Its IUPAC name is tert-butyl 4-[3-[4-[5-chloro-2-(difluoromethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-oxobutyl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[3-[4-[5-chloro-2-(difluoromethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-oxobutyl]benzoate
PubChem CID148781191
Molecular FormulaC28H28ClF2NO6
Molecular Weight547.98 g/mol
Exact Mass547.16
IUPAC Nametert-butyl 4-[3-[4-[5-chloro-2-(difluoromethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-oxobutyl]benzoate
SMILESCOc1cn(C(C)C(=O)Cc2ccc(C(=O)OC(C)(C)C)cc2)c(=O)cc1-c1cc(Cl)ccc1OC(F)F
InChIInChI=1S/C28H28ClF2NO6/c1-16(22(33)12-17-6-8-18(9-7-17)26(35)38-28(2,3)4)32-15-24(36-5)21(14-25(32)34)20-13-19(29)10-11-23(20)37-27(30)31/h6-11,13-16,27H,12H2,1-5H3
InChIKeyOKIFMUOQRFPKSN-UHFFFAOYSA-N
XLogP6.11
TPSA83.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.98
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[3-[4-[5-chloro-2-(difluoromethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-oxobutyl]benzoate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[2-[4-[5-chloro-2-(difluoromethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]benzoate
CID 118877957
tert-butyl 4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-methyl-2-oxopentyl]benzoate
CID 147885399
4-[3-[4-[5-chloro-2-(trifluoromethyl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-oxobutyl]benzoic acid
CID 162022525
tert-butyl 4-[3-[4-(5-chloro-2-cyanophenyl)-5-(difluoromethyl)-2-oxo-1-pyridinyl]-2-oxobutyl]benzoate
CID 146782348
4-[3-[4-(2-bromo-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxobutyl]benzoic acid
CID 159924126
4-[3-[4-(5-chloro-2-nitrophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxobutyl]benzoic acid
CID 147601345
tert-butyl 4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(2,2-difluorocyclopropyl)-2-oxobutyl]benzoate
CID 148619956
tert-butyl 4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-[1-(trifluoromethyl)cyclobutyl]butyl]benzoate
CID 147489951
tert-butyl 4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-(oxolan-3-yl)butyl]benzoate
CID 158778319
2-[4-[5-chloro-2-(difluoromethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-[(2-methylpropan-2-yl)oxy]butanoic acid
CID 122550195
methyl 4-[3-[4-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-5-[(2-methylpropan-2-yl)oxy]-2-oxopentyl]benzoate
CID 159665385
tert-butyl 4-[3-(4-bromo-5-cyano-2-oxo-1-pyridinyl)-2-oxobutyl]benzoate
CID 153043412

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[4-[5-chloro-2-(difluoromethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-oxobutyl]benzoate?
The IUPAC name of tert-butyl 4-[3-[4-[5-chloro-2-(difluoromethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-oxobutyl]benzoate (CID 148781191) is tert-butyl 4-[3-[4-[5-chloro-2-(difluoromethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-oxobutyl]benzoate.
What is the SMILES notation for tert-butyl 4-[3-[4-[5-chloro-2-(difluoromethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-oxobutyl]benzoate?
The canonical SMILES for tert-butyl 4-[3-[4-[5-chloro-2-(difluoromethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-oxobutyl]benzoate is COc1cn(C(C)C(=O)Cc2ccc(C(=O)OC(C)(C)C)cc2)c(=O)cc1-c1cc(Cl)ccc1OC(F)F.
What is the InChIKey of tert-butyl 4-[3-[4-[5-chloro-2-(difluoromethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-oxobutyl]benzoate?
The InChIKey is OKIFMUOQRFPKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClF2NO6/c1-16(22(33)12-17-6-8-18(9-7-17)26(35)38-28(2,3)4)32-15-24(36-5)21(14-25(32)34)20-13-19(29)10-11-23(20)37-27(30)31/h6-11,13-16,27H,12H2,1-5H3.
What are the key properties of tert-butyl 4-[3-[4-[5-chloro-2-(difluoromethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-oxobutyl]benzoate?
tert-butyl 4-[3-[4-[5-chloro-2-(difluoromethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-oxobutyl]benzoate has a molecular weight of 547.98 g/mol, XLogP of 6.11, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[4-[5-chloro-2-(difluoromethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-oxobutyl]benzoate is sourced from PubChem (CID 148781191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).