methyl 4-(2-chloro-4-fluorophenyl)-3-ethyl-6-methyl-2-phenyl-2,3,4,5-tetrahydropyridine-5-carboxylate

C22H23ClFNO2 — CID 123243255

IUPACmethyl 4-(2-chloro-4-fluorophenyl)-3-ethyl-6-methyl-2-phenyl-2,3,4,5-tetrahydropyridine-5-carboxylate
SMILESCCC1C(c2ccccc2)N=C(C)C(C(=O)OC)C1c1ccc(F)cc1Cl
InChIInChI=1S/C22H23ClFNO2/c1-4-16-20(17-11-10-15(24)12-18(17)23)19(22(26)27-3)13(2)25-21(16)14-8-6-5-7-9-14/h5-12,16,19-21H,4H2,1-3H3
InChIKeyHAWOEUFHTARWPK-UHFFFAOYSA-N
MW387.88 g/mol
LogP5.59
Rot. Bonds4

About methyl 4-(2-chloro-4-fluorophenyl)-3-ethyl-6-methyl-2-phenyl-2,3,4,5-tetrahydropyridine-5-carboxylate

methyl 4-(2-chloro-4-fluorophenyl)-3-ethyl-6-methyl-2-phenyl-2,3,4,5-tetrahydropyridine-5-carboxylate (PubChem CID 123243255) has the molecular formula C22H23ClFNO2 and a molecular weight of 387.88 g/mol. Its IUPAC name is methyl 4-(2-chloro-4-fluorophenyl)-3-ethyl-6-methyl-2-phenyl-2,3,4,5-tetrahydropyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-chloro-4-fluorophenyl)-3-ethyl-6-methyl-2-phenyl-2,3,4,5-tetrahydropyridine-5-carboxylate
PubChem CID123243255
Molecular FormulaC22H23ClFNO2
Molecular Weight387.88 g/mol
Exact Mass387.14
IUPAC Namemethyl 4-(2-chloro-4-fluorophenyl)-3-ethyl-6-methyl-2-phenyl-2,3,4,5-tetrahydropyridine-5-carboxylate
SMILESCCC1C(c2ccccc2)N=C(C)C(C(=O)OC)C1c1ccc(F)cc1Cl
InChIInChI=1S/C22H23ClFNO2/c1-4-16-20(17-11-10-15(24)12-18(17)23)19(22(26)27-3)13(2)25-21(16)14-8-6-5-7-9-14/h5-12,16,19-21H,4H2,1-3H3
InChIKeyHAWOEUFHTARWPK-UHFFFAOYSA-N
XLogP5.59
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.88
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-chloro-4-fluorophenyl)-3-ethyl-6-methyl-2-phenyl-2,3,4,5-tetrahydropyridine-5-carboxylate?
The IUPAC name of methyl 4-(2-chloro-4-fluorophenyl)-3-ethyl-6-methyl-2-phenyl-2,3,4,5-tetrahydropyridine-5-carboxylate (CID 123243255) is methyl 4-(2-chloro-4-fluorophenyl)-3-ethyl-6-methyl-2-phenyl-2,3,4,5-tetrahydropyridine-5-carboxylate.
What is the SMILES notation for methyl 4-(2-chloro-4-fluorophenyl)-3-ethyl-6-methyl-2-phenyl-2,3,4,5-tetrahydropyridine-5-carboxylate?
The canonical SMILES for methyl 4-(2-chloro-4-fluorophenyl)-3-ethyl-6-methyl-2-phenyl-2,3,4,5-tetrahydropyridine-5-carboxylate is CCC1C(c2ccccc2)N=C(C)C(C(=O)OC)C1c1ccc(F)cc1Cl.
What is the InChIKey of methyl 4-(2-chloro-4-fluorophenyl)-3-ethyl-6-methyl-2-phenyl-2,3,4,5-tetrahydropyridine-5-carboxylate?
The InChIKey is HAWOEUFHTARWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFNO2/c1-4-16-20(17-11-10-15(24)12-18(17)23)19(22(26)27-3)13(2)25-21(16)14-8-6-5-7-9-14/h5-12,16,19-21H,4H2,1-3H3.
What are the key properties of methyl 4-(2-chloro-4-fluorophenyl)-3-ethyl-6-methyl-2-phenyl-2,3,4,5-tetrahydropyridine-5-carboxylate?
methyl 4-(2-chloro-4-fluorophenyl)-3-ethyl-6-methyl-2-phenyl-2,3,4,5-tetrahydropyridine-5-carboxylate has a molecular weight of 387.88 g/mol, XLogP of 5.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-chloro-4-fluorophenyl)-3-ethyl-6-methyl-2-phenyl-2,3,4,5-tetrahydropyridine-5-carboxylate is sourced from PubChem (CID 123243255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).