tert-butyl 4-(2-chloro-4-fluorophenyl)-5-cyano-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate

C19H20ClFN2O2 — CID 46237842

IUPACtert-butyl 4-(2-chloro-4-fluorophenyl)-5-cyano-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
SMILESCC1=C(C#N)C(c2ccc(F)cc2Cl)C(C(=O)OC(C)(C)C)=C(C)N1
InChIInChI=1S/C19H20ClFN2O2/c1-10-14(9-22)17(13-7-6-12(21)8-15(13)20)16(11(2)23-10)18(24)25-19(3,4)5/h6-8,17,23H,1-5H3
InChIKeyMPFVEJCVRPLSQN-UHFFFAOYSA-N
MW362.83 g/mol
LogP4.58
Rot. Bonds2

About tert-butyl 4-(2-chloro-4-fluorophenyl)-5-cyano-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate

tert-butyl 4-(2-chloro-4-fluorophenyl)-5-cyano-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 46237842) has the molecular formula C19H20ClFN2O2 and a molecular weight of 362.83 g/mol. Its IUPAC name is tert-butyl 4-(2-chloro-4-fluorophenyl)-5-cyano-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-chloro-4-fluorophenyl)-5-cyano-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
PubChem CID46237842
Molecular FormulaC19H20ClFN2O2
Molecular Weight362.83 g/mol
Exact Mass362.12
IUPAC Nametert-butyl 4-(2-chloro-4-fluorophenyl)-5-cyano-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
SMILESCC1=C(C#N)C(c2ccc(F)cc2Cl)C(C(=O)OC(C)(C)C)=C(C)N1
InChIInChI=1S/C19H20ClFN2O2/c1-10-14(9-22)17(13-7-6-12(21)8-15(13)20)16(11(2)23-10)18(24)25-19(3,4)5/h6-8,17,23H,1-5H3
InChIKeyMPFVEJCVRPLSQN-UHFFFAOYSA-N
XLogP4.58
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.83
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-chloro-4-fluorophenyl)-5-cyano-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of tert-butyl 4-(2-chloro-4-fluorophenyl)-5-cyano-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate (CID 46237842) is tert-butyl 4-(2-chloro-4-fluorophenyl)-5-cyano-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-chloro-4-fluorophenyl)-5-cyano-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for tert-butyl 4-(2-chloro-4-fluorophenyl)-5-cyano-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate is CC1=C(C#N)C(c2ccc(F)cc2Cl)C(C(=O)OC(C)(C)C)=C(C)N1.
What is the InChIKey of tert-butyl 4-(2-chloro-4-fluorophenyl)-5-cyano-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is MPFVEJCVRPLSQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClFN2O2/c1-10-14(9-22)17(13-7-6-12(21)8-15(13)20)16(11(2)23-10)18(24)25-19(3,4)5/h6-8,17,23H,1-5H3.
What are the key properties of tert-butyl 4-(2-chloro-4-fluorophenyl)-5-cyano-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
tert-butyl 4-(2-chloro-4-fluorophenyl)-5-cyano-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 362.83 g/mol, XLogP of 4.58, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-chloro-4-fluorophenyl)-5-cyano-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 46237842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).