tert-butyl 2-[5-chloro-4-(5-chloro-2-cyanophenyl)-2-oxo-1-pyridinyl]propanoate

C19H18Cl2N2O3 — CID 145050275

IUPACtert-butyl 2-[5-chloro-4-(5-chloro-2-cyanophenyl)-2-oxo-1-pyridinyl]propanoate
SMILESCC(C(=O)OC(C)(C)C)n1cc(Cl)c(-c2cc(Cl)ccc2C#N)cc1=O
InChIInChI=1S/C19H18Cl2N2O3/c1-11(18(25)26-19(2,3)4)23-10-16(21)15(8-17(23)24)14-7-13(20)6-5-12(14)9-22/h5-8,10-11H,1-4H3
InChIKeyIAWXQTXOVVNMSY-UHFFFAOYSA-N
MW393.27 g/mol
LogP4.60
Rot. Bonds3

About tert-butyl 2-[5-chloro-4-(5-chloro-2-cyanophenyl)-2-oxo-1-pyridinyl]propanoate

tert-butyl 2-[5-chloro-4-(5-chloro-2-cyanophenyl)-2-oxo-1-pyridinyl]propanoate (PubChem CID 145050275) has the molecular formula C19H18Cl2N2O3 and a molecular weight of 393.27 g/mol. Its IUPAC name is tert-butyl 2-[5-chloro-4-(5-chloro-2-cyanophenyl)-2-oxo-1-pyridinyl]propanoate.

Molecular Properties

Compound Nametert-butyl 2-[5-chloro-4-(5-chloro-2-cyanophenyl)-2-oxo-1-pyridinyl]propanoate
PubChem CID145050275
Molecular FormulaC19H18Cl2N2O3
Molecular Weight393.27 g/mol
Exact Mass392.07
IUPAC Nametert-butyl 2-[5-chloro-4-(5-chloro-2-cyanophenyl)-2-oxo-1-pyridinyl]propanoate
SMILESCC(C(=O)OC(C)(C)C)n1cc(Cl)c(-c2cc(Cl)ccc2C#N)cc1=O
InChIInChI=1S/C19H18Cl2N2O3/c1-11(18(25)26-19(2,3)4)23-10-16(21)15(8-17(23)24)14-7-13(20)6-5-12(14)9-22/h5-8,10-11H,1-4H3
InChIKeyIAWXQTXOVVNMSY-UHFFFAOYSA-N
XLogP4.60
TPSA72.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.27
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 2-[4-(5-chloro-2-cyanophenyl)-5-methyl-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoate
CID 121245964
tert-butyl 4-[3-[4-(5-chloro-2-cyanophenyl)-5-(difluoromethyl)-2-oxo-1-pyridinyl]-2-oxobutyl]benzoate
CID 146782348
tert-butyl 2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(5-methyl-1,2-oxazol-3-yl)propanoate
CID 118978540
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-cyanophenyl)-5-ethoxy-2-oxo-1-pyridinyl]-2-oxobutyl]benzoic acid
CID 160551023
4-chloro-2-[5-methoxy-1-(4-methoxybutan-2-yl)-2-oxo-4-pyridinyl]benzonitrile
CID 135270547
tert-butyl 4-[[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-(trifluoromethoxy)pentyl]amino]benzoate
CID 150989114
tert-butyl 2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylcyclopropyl)prop-2-enoate
CID 118877868
tert-butyl 2-(3-chloro-4-cyanophenoxy)propanoate
CID 102723925
4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-methyl-2-oxohexyl]benzoic acid
CID 148908170
tert-butyl 4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(2,2-difluorocyclopropyl)-2-oxobutyl]benzoate
CID 148619956
4-[(5R)-3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxohexyl]benzoic acid
CID 149365728

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-chloro-4-(5-chloro-2-cyanophenyl)-2-oxo-1-pyridinyl]propanoate?
The IUPAC name of tert-butyl 2-[5-chloro-4-(5-chloro-2-cyanophenyl)-2-oxo-1-pyridinyl]propanoate (CID 145050275) is tert-butyl 2-[5-chloro-4-(5-chloro-2-cyanophenyl)-2-oxo-1-pyridinyl]propanoate.
What is the SMILES notation for tert-butyl 2-[5-chloro-4-(5-chloro-2-cyanophenyl)-2-oxo-1-pyridinyl]propanoate?
The canonical SMILES for tert-butyl 2-[5-chloro-4-(5-chloro-2-cyanophenyl)-2-oxo-1-pyridinyl]propanoate is CC(C(=O)OC(C)(C)C)n1cc(Cl)c(-c2cc(Cl)ccc2C#N)cc1=O.
What is the InChIKey of tert-butyl 2-[5-chloro-4-(5-chloro-2-cyanophenyl)-2-oxo-1-pyridinyl]propanoate?
The InChIKey is IAWXQTXOVVNMSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2N2O3/c1-11(18(25)26-19(2,3)4)23-10-16(21)15(8-17(23)24)14-7-13(20)6-5-12(14)9-22/h5-8,10-11H,1-4H3.
What are the key properties of tert-butyl 2-[5-chloro-4-(5-chloro-2-cyanophenyl)-2-oxo-1-pyridinyl]propanoate?
tert-butyl 2-[5-chloro-4-(5-chloro-2-cyanophenyl)-2-oxo-1-pyridinyl]propanoate has a molecular weight of 393.27 g/mol, XLogP of 4.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-chloro-4-(5-chloro-2-cyanophenyl)-2-oxo-1-pyridinyl]propanoate is sourced from PubChem (CID 145050275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).