methyl 2-[2-(5-chloro-2-methylphenyl)ethyl]-4-(2,6-dimethylphenyl)-6-(2-fluorophenyl)-2,3,4,5-tetrahydropyridine-5-carboxylate

C30H31ClFNO2 — CID 123597560

IUPACmethyl 2-[2-(5-chloro-2-methylphenyl)ethyl]-4-(2,6-dimethylphenyl)-6-(2-fluorophenyl)-2,3,4,5-tetrahydropyridine-5-carboxylate
SMILESCOC(=O)C1C(c2ccccc2F)=NC(CCc2cc(Cl)ccc2C)CC1c1c(C)cccc1C
InChIInChI=1S/C30H31ClFNO2/c1-18-12-14-22(31)16-21(18)13-15-23-17-25(27-19(2)8-7-9-20(27)3)28(30(34)35-4)29(33-23)24-10-5-6-11-26(24)32/h5-12,14,16,23,25,28H,13,15,17H2,1-4H3
InChIKeyVWMXARPISNXOKH-UHFFFAOYSA-N
MW492.03 g/mol
LogP7.17
Rot. Bonds6

About methyl 2-[2-(5-chloro-2-methylphenyl)ethyl]-4-(2,6-dimethylphenyl)-6-(2-fluorophenyl)-2,3,4,5-tetrahydropyridine-5-carboxylate

methyl 2-[2-(5-chloro-2-methylphenyl)ethyl]-4-(2,6-dimethylphenyl)-6-(2-fluorophenyl)-2,3,4,5-tetrahydropyridine-5-carboxylate (PubChem CID 123597560) has the molecular formula C30H31ClFNO2 and a molecular weight of 492.03 g/mol. Its IUPAC name is methyl 2-[2-(5-chloro-2-methylphenyl)ethyl]-4-(2,6-dimethylphenyl)-6-(2-fluorophenyl)-2,3,4,5-tetrahydropyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(5-chloro-2-methylphenyl)ethyl]-4-(2,6-dimethylphenyl)-6-(2-fluorophenyl)-2,3,4,5-tetrahydropyridine-5-carboxylate
PubChem CID123597560
Molecular FormulaC30H31ClFNO2
Molecular Weight492.03 g/mol
Exact Mass491.20
IUPAC Namemethyl 2-[2-(5-chloro-2-methylphenyl)ethyl]-4-(2,6-dimethylphenyl)-6-(2-fluorophenyl)-2,3,4,5-tetrahydropyridine-5-carboxylate
SMILESCOC(=O)C1C(c2ccccc2F)=NC(CCc2cc(Cl)ccc2C)CC1c1c(C)cccc1C
InChIInChI=1S/C30H31ClFNO2/c1-18-12-14-22(31)16-21(18)13-15-23-17-25(27-19(2)8-7-9-20(27)3)28(30(34)35-4)29(33-23)24-10-5-6-11-26(24)32/h5-12,14,16,23,25,28H,13,15,17H2,1-4H3
InChIKeyVWMXARPISNXOKH-UHFFFAOYSA-N
XLogP7.17
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.03
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 2-[2-(5-chloro-2-methylphenyl)ethyl]-4-(2,6-dimethylphenyl)-6-(2-fluorophenyl)-2,3,4,5-tetrahydropyridine-5-carboxylate with MolForge

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Related Compounds

methyl 4-(3-chloro-2-fluorophenyl)-3-(3-chlorophenyl)-5-phenyl-3,4-dihydro-2H-pyrrole-2-carboxylate
CID 67032104
Methyl 4-(2-chloro-4-fluorophenyl)-3-ethyl-6-methyl-2-phenyl-2,3,4,5-tetrahydropyridine-5-carboxylate
CID 123243255
Methyl 6-(4-fluorophenyl)-4-phenyl-2-(2-phenylethyl)-2,3,4,5-tetrahydropyridine-5-carboxylate
CID 123957104
2-(Benzhydrylidene-amino)-3-(4-chloro-2-methyl-phenyl)-propionic acid ethyl ester
CID 58222080
2-(Benzhydrylideneamino)-5-(4-chloro-2-methylphenyl)pentanoic acid
CID 174512947

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(5-chloro-2-methylphenyl)ethyl]-4-(2,6-dimethylphenyl)-6-(2-fluorophenyl)-2,3,4,5-tetrahydropyridine-5-carboxylate?
The IUPAC name of methyl 2-[2-(5-chloro-2-methylphenyl)ethyl]-4-(2,6-dimethylphenyl)-6-(2-fluorophenyl)-2,3,4,5-tetrahydropyridine-5-carboxylate (CID 123597560) is methyl 2-[2-(5-chloro-2-methylphenyl)ethyl]-4-(2,6-dimethylphenyl)-6-(2-fluorophenyl)-2,3,4,5-tetrahydropyridine-5-carboxylate.
What is the SMILES notation for methyl 2-[2-(5-chloro-2-methylphenyl)ethyl]-4-(2,6-dimethylphenyl)-6-(2-fluorophenyl)-2,3,4,5-tetrahydropyridine-5-carboxylate?
The canonical SMILES for methyl 2-[2-(5-chloro-2-methylphenyl)ethyl]-4-(2,6-dimethylphenyl)-6-(2-fluorophenyl)-2,3,4,5-tetrahydropyridine-5-carboxylate is COC(=O)C1C(c2ccccc2F)=NC(CCc2cc(Cl)ccc2C)CC1c1c(C)cccc1C.
What is the InChIKey of methyl 2-[2-(5-chloro-2-methylphenyl)ethyl]-4-(2,6-dimethylphenyl)-6-(2-fluorophenyl)-2,3,4,5-tetrahydropyridine-5-carboxylate?
The InChIKey is VWMXARPISNXOKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClFNO2/c1-18-12-14-22(31)16-21(18)13-15-23-17-25(27-19(2)8-7-9-20(27)3)28(30(34)35-4)29(33-23)24-10-5-6-11-26(24)32/h5-12,14,16,23,25,28H,13,15,17H2,1-4H3.
What are the key properties of methyl 2-[2-(5-chloro-2-methylphenyl)ethyl]-4-(2,6-dimethylphenyl)-6-(2-fluorophenyl)-2,3,4,5-tetrahydropyridine-5-carboxylate?
methyl 2-[2-(5-chloro-2-methylphenyl)ethyl]-4-(2,6-dimethylphenyl)-6-(2-fluorophenyl)-2,3,4,5-tetrahydropyridine-5-carboxylate has a molecular weight of 492.03 g/mol, XLogP of 7.17, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(5-chloro-2-methylphenyl)ethyl]-4-(2,6-dimethylphenyl)-6-(2-fluorophenyl)-2,3,4,5-tetrahydropyridine-5-carboxylate is sourced from PubChem (CID 123597560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).