tert-butyl 4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-(oxolan-3-yl)butyl]benzoate

C32H33ClN2O6 — CID 158778319

IUPACtert-butyl 4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-(oxolan-3-yl)butyl]benzoate
SMILESCOc1cn(C(CC2CCOC2)C(=O)Cc2ccc(C(=O)OC(C)(C)C)cc2)c(=O)cc1-c1cc(Cl)ccc1C#N
InChIInChI=1S/C32H33ClN2O6/c1-32(2,3)41-31(38)22-7-5-20(6-8-22)14-28(36)27(13-21-11-12-40-19-21)35-18-29(39-4)26(16-30(35)37)25-15-24(33)10-9-23(25)17-34/h5-10,15-16,18,21,27H,11-14,19H2,1-4H3
InChIKeyIQTHMXACQVUTLF-UHFFFAOYSA-N
MW577.08 g/mol
LogP5.78
Rot. Bonds9

About tert-butyl 4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-(oxolan-3-yl)butyl]benzoate

tert-butyl 4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-(oxolan-3-yl)butyl]benzoate (PubChem CID 158778319) has the molecular formula C32H33ClN2O6 and a molecular weight of 577.08 g/mol. Its IUPAC name is tert-butyl 4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-(oxolan-3-yl)butyl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-(oxolan-3-yl)butyl]benzoate
PubChem CID158778319
Molecular FormulaC32H33ClN2O6
Molecular Weight577.08 g/mol
Exact Mass576.20
IUPAC Nametert-butyl 4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-(oxolan-3-yl)butyl]benzoate
SMILESCOc1cn(C(CC2CCOC2)C(=O)Cc2ccc(C(=O)OC(C)(C)C)cc2)c(=O)cc1-c1cc(Cl)ccc1C#N
InChIInChI=1S/C32H33ClN2O6/c1-32(2,3)41-31(38)22-7-5-20(6-8-22)14-28(36)27(13-21-11-12-40-19-21)35-18-29(39-4)26(16-30(35)37)25-15-24(33)10-9-23(25)17-34/h5-10,15-16,18,21,27H,11-14,19H2,1-4H3
InChIKeyIQTHMXACQVUTLF-UHFFFAOYSA-N
XLogP5.78
TPSA107.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.08
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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]-4-methyl-2-oxopentyl]benzoate
CID 147885399
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
ethyl 4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-[(2-methylpropan-2-yl)oxy]-2-oxopentyl]benzoate
CID 147234491
4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-methyl-2-oxohexyl]benzoic acid
CID 148908170
4-[(5R)-3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxohexyl]benzoic acid
CID 149365728
tert-butyl 4-[3-[4-(5-chloro-2-cyanophenyl)-5-(difluoromethyl)-2-oxo-1-pyridinyl]-2-oxobutyl]benzoate
CID 146782348
tert-butyl 4-[3-[4-[5-chloro-2-(difluoromethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-oxobutyl]benzoate
CID 148781191
4-[[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(4-methoxycyclohexyl)-2-oxobutyl]amino]benzoic acid
CID 123955765
methyl 4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(4-hydroxycyclohexyl)-2-oxobutyl]benzoate
CID 157456660
4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-[1-(trifluoromethyl)cyclobutyl]butyl]benzoic acid
CID 160626603
4-[[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-cyclobutylpropanoyl]amino]benzoic acid
CID 86297950

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-(oxolan-3-yl)butyl]benzoate?
The IUPAC name of 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) is tert-butyl 4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-(oxolan-3-yl)butyl]benzoate.
What is the SMILES notation for tert-butyl 4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-(oxolan-3-yl)butyl]benzoate?
The canonical SMILES for tert-butyl 4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-(oxolan-3-yl)butyl]benzoate is COc1cn(C(CC2CCOC2)C(=O)Cc2ccc(C(=O)OC(C)(C)C)cc2)c(=O)cc1-c1cc(Cl)ccc1C#N.
What is the InChIKey of tert-butyl 4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-(oxolan-3-yl)butyl]benzoate?
The InChIKey is IQTHMXACQVUTLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClN2O6/c1-32(2,3)41-31(38)22-7-5-20(6-8-22)14-28(36)27(13-21-11-12-40-19-21)35-18-29(39-4)26(16-30(35)37)25-15-24(33)10-9-23(25)17-34/h5-10,15-16,18,21,27H,11-14,19H2,1-4H3.
What are the key properties of tert-butyl 4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-(oxolan-3-yl)butyl]benzoate?
tert-butyl 4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-(oxolan-3-yl)butyl]benzoate has a molecular weight of 577.08 g/mol, XLogP of 5.78, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-(oxolan-3-yl)butyl]benzoate is sourced from PubChem (CID 158778319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).