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

C28H29ClF2N2O6 — CID 118877957

IUPACtert-butyl 4-[2-[4-[5-chloro-2-(difluoromethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]benzoate
SMILESCCC(C(=O)Nc1ccc(C(=O)OC(C)(C)C)cc1)n1cc(OC)c(-c2cc(Cl)ccc2OC(F)F)cc1=O
InChIInChI=1S/C28H29ClF2N2O6/c1-6-21(25(35)32-18-10-7-16(8-11-18)26(36)39-28(2,3)4)33-15-23(37-5)20(14-24(33)34)19-13-17(29)9-12-22(19)38-27(30)31/h7-15,21,27H,6H2,1-5H3,(H,32,35)
InChIKeyCFLHKIBSHQVRQS-UHFFFAOYSA-N
MW563.00 g/mol
LogP6.32
Rot. Bonds9

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

tert-butyl 4-[2-[4-[5-chloro-2-(difluoromethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]benzoate (PubChem CID 118877957) has the molecular formula C28H29ClF2N2O6 and a molecular weight of 563.00 g/mol. Its IUPAC name is tert-butyl 4-[2-[4-[5-chloro-2-(difluoromethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[2-[4-[5-chloro-2-(difluoromethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]benzoate
PubChem CID118877957
Molecular FormulaC28H29ClF2N2O6
Molecular Weight563.00 g/mol
Exact Mass562.17
IUPAC Nametert-butyl 4-[2-[4-[5-chloro-2-(difluoromethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]benzoate
SMILESCCC(C(=O)Nc1ccc(C(=O)OC(C)(C)C)cc1)n1cc(OC)c(-c2cc(Cl)ccc2OC(F)F)cc1=O
InChIInChI=1S/C28H29ClF2N2O6/c1-6-21(25(35)32-18-10-7-16(8-11-18)26(36)39-28(2,3)4)33-15-23(37-5)20(14-24(33)34)19-13-17(29)9-12-22(19)38-27(30)31/h7-15,21,27H,6H2,1-5H3,(H,32,35)
InChIKeyCFLHKIBSHQVRQS-UHFFFAOYSA-N
XLogP6.32
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.00
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

tert-butyl 4-[3-[4-[5-chloro-2-(difluoromethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-oxobutyl]benzoate
CID 148781191
ethyl 4-[[2-[4-[5-chloro-2-(difluoromethoxy)phenyl]-5-methyl-2-oxo-1-pyridinyl]-4-[(2-methylpropan-2-yl)oxy]butanoyl]amino]benzoate
CID 163989819
2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-N-(4-methylphenyl)butanamide
CID 138656592
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-[[2-[4-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-[(2-methylpropan-2-yl)oxy]butanoyl]amino]benzoate
CID 126651385
4-[[2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-methylhexanoyl]amino]benzoic acid
CID 138656593
tert-butyl 4-[[2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-fluoroacetyl]amino]benzoate
CID 168875319
[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutan-2-yl] 4-[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]benzoate
CID 137351977
4-[[2-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-[(2-methylpropan-2-yl)oxy]butanoyl]amino]benzoic acid
CID 134323512
(2S)-3-[4-[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]benzoyl]oxy-2-methylpropanoic acid;propane
CID 145050270
2-O-benzyl 1-O-tert-butyl (2R,4R)-4-[4-[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]benzoyl]oxypyrrolidine-1,2-dicarboxylate
CID 121246593
4-[[2-[4-(5-chloro-2-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]benzoic acid
CID 155323174

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[4-[5-chloro-2-(difluoromethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]benzoate?
The IUPAC name of tert-butyl 4-[2-[4-[5-chloro-2-(difluoromethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]benzoate (CID 118877957) is tert-butyl 4-[2-[4-[5-chloro-2-(difluoromethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]benzoate.
What is the SMILES notation for tert-butyl 4-[2-[4-[5-chloro-2-(difluoromethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]benzoate?
The canonical SMILES for tert-butyl 4-[2-[4-[5-chloro-2-(difluoromethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]benzoate is CCC(C(=O)Nc1ccc(C(=O)OC(C)(C)C)cc1)n1cc(OC)c(-c2cc(Cl)ccc2OC(F)F)cc1=O.
What is the InChIKey of tert-butyl 4-[2-[4-[5-chloro-2-(difluoromethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]benzoate?
The InChIKey is CFLHKIBSHQVRQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClF2N2O6/c1-6-21(25(35)32-18-10-7-16(8-11-18)26(36)39-28(2,3)4)33-15-23(37-5)20(14-24(33)34)19-13-17(29)9-12-22(19)38-27(30)31/h7-15,21,27H,6H2,1-5H3,(H,32,35).
What are the key properties of tert-butyl 4-[2-[4-[5-chloro-2-(difluoromethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]benzoate?
tert-butyl 4-[2-[4-[5-chloro-2-(difluoromethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]benzoate has a molecular weight of 563.00 g/mol, XLogP of 6.32, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[4-[5-chloro-2-(difluoromethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]benzoate is sourced from PubChem (CID 118877957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).