tert-butyl 1-(4-chlorophenyl)-2-methyl-4-phenyl-4H-pyridine-3-carboxylate

C23H24ClNO2 — CID 45483888

IUPACtert-butyl 1-(4-chlorophenyl)-2-methyl-4-phenyl-4H-pyridine-3-carboxylate
SMILESCC1=C(C(=O)OC(C)(C)C)C(c2ccccc2)C=CN1c1ccc(Cl)cc1
InChIInChI=1S/C23H24ClNO2/c1-16-21(22(26)27-23(2,3)4)20(17-8-6-5-7-9-17)14-15-25(16)19-12-10-18(24)11-13-19/h5-15,20H,1-4H3
InChIKeyVQMCPWWBJOXAGY-UHFFFAOYSA-N
MW381.90 g/mol
LogP6.07
Rot. Bonds3

About tert-butyl 1-(4-chlorophenyl)-2-methyl-4-phenyl-4H-pyridine-3-carboxylate

tert-butyl 1-(4-chlorophenyl)-2-methyl-4-phenyl-4H-pyridine-3-carboxylate (PubChem CID 45483888) has the molecular formula C23H24ClNO2 and a molecular weight of 381.90 g/mol. Its IUPAC name is tert-butyl 1-(4-chlorophenyl)-2-methyl-4-phenyl-4H-pyridine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-(4-chlorophenyl)-2-methyl-4-phenyl-4H-pyridine-3-carboxylate
PubChem CID45483888
Molecular FormulaC23H24ClNO2
Molecular Weight381.90 g/mol
Exact Mass381.15
IUPAC Nametert-butyl 1-(4-chlorophenyl)-2-methyl-4-phenyl-4H-pyridine-3-carboxylate
SMILESCC1=C(C(=O)OC(C)(C)C)C(c2ccccc2)C=CN1c1ccc(Cl)cc1
InChIInChI=1S/C23H24ClNO2/c1-16-21(22(26)27-23(2,3)4)20(17-8-6-5-7-9-17)14-15-25(16)19-12-10-18(24)11-13-19/h5-15,20H,1-4H3
InChIKeyVQMCPWWBJOXAGY-UHFFFAOYSA-N
XLogP6.07
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.90
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(4-chlorophenyl)-2-methyl-4-phenyl-4H-pyridine-3-carboxylate?
The IUPAC name of tert-butyl 1-(4-chlorophenyl)-2-methyl-4-phenyl-4H-pyridine-3-carboxylate (CID 45483888) is tert-butyl 1-(4-chlorophenyl)-2-methyl-4-phenyl-4H-pyridine-3-carboxylate.
What is the SMILES notation for tert-butyl 1-(4-chlorophenyl)-2-methyl-4-phenyl-4H-pyridine-3-carboxylate?
The canonical SMILES for tert-butyl 1-(4-chlorophenyl)-2-methyl-4-phenyl-4H-pyridine-3-carboxylate is CC1=C(C(=O)OC(C)(C)C)C(c2ccccc2)C=CN1c1ccc(Cl)cc1.
What is the InChIKey of tert-butyl 1-(4-chlorophenyl)-2-methyl-4-phenyl-4H-pyridine-3-carboxylate?
The InChIKey is VQMCPWWBJOXAGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClNO2/c1-16-21(22(26)27-23(2,3)4)20(17-8-6-5-7-9-17)14-15-25(16)19-12-10-18(24)11-13-19/h5-15,20H,1-4H3.
What are the key properties of tert-butyl 1-(4-chlorophenyl)-2-methyl-4-phenyl-4H-pyridine-3-carboxylate?
tert-butyl 1-(4-chlorophenyl)-2-methyl-4-phenyl-4H-pyridine-3-carboxylate has a molecular weight of 381.90 g/mol, XLogP of 6.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-(4-chlorophenyl)-2-methyl-4-phenyl-4H-pyridine-3-carboxylate is sourced from PubChem (CID 45483888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).