methyl 4-(2-chloro-4-fluorophenyl)-6-[(2-fluorophenyl)methyl]-5-isocyano-2-methyl-3,4-dihydropyridine-3-carboxylate

C22H17ClF2N2O2 — CID 91041198

IUPACmethyl 4-(2-chloro-4-fluorophenyl)-6-[(2-fluorophenyl)methyl]-5-isocyano-2-methyl-3,4-dihydropyridine-3-carboxylate
SMILES[C-]#[N+]C1=C(Cc2ccccc2F)N=C(C)C(C(=O)OC)C1c1ccc(F)cc1Cl
InChIInChI=1S/C22H17ClF2N2O2/c1-12-19(22(28)29-3)20(15-9-8-14(24)11-16(15)23)21(26-2)18(27-12)10-13-6-4-5-7-17(13)25/h4-9,11,19-20H,10H2,1,3H3
InChIKeyZWEUNRGWIDPMKH-UHFFFAOYSA-N
MW414.84 g/mol
LogP5.34
Rot. Bonds4

About methyl 4-(2-chloro-4-fluorophenyl)-6-[(2-fluorophenyl)methyl]-5-isocyano-2-methyl-3,4-dihydropyridine-3-carboxylate

methyl 4-(2-chloro-4-fluorophenyl)-6-[(2-fluorophenyl)methyl]-5-isocyano-2-methyl-3,4-dihydropyridine-3-carboxylate (PubChem CID 91041198) has the molecular formula C22H17ClF2N2O2 and a molecular weight of 414.84 g/mol. Its IUPAC name is methyl 4-(2-chloro-4-fluorophenyl)-6-[(2-fluorophenyl)methyl]-5-isocyano-2-methyl-3,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-chloro-4-fluorophenyl)-6-[(2-fluorophenyl)methyl]-5-isocyano-2-methyl-3,4-dihydropyridine-3-carboxylate
PubChem CID91041198
Molecular FormulaC22H17ClF2N2O2
Molecular Weight414.84 g/mol
Exact Mass414.09
IUPAC Namemethyl 4-(2-chloro-4-fluorophenyl)-6-[(2-fluorophenyl)methyl]-5-isocyano-2-methyl-3,4-dihydropyridine-3-carboxylate
SMILES[C-]#[N+]C1=C(Cc2ccccc2F)N=C(C)C(C(=O)OC)C1c1ccc(F)cc1Cl
InChIInChI=1S/C22H17ClF2N2O2/c1-12-19(22(28)29-3)20(15-9-8-14(24)11-16(15)23)21(26-2)18(27-12)10-13-6-4-5-7-17(13)25/h4-9,11,19-20H,10H2,1,3H3
InChIKeyZWEUNRGWIDPMKH-UHFFFAOYSA-N
XLogP5.34
TPSA43.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.84
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze methyl 4-(2-chloro-4-fluorophenyl)-6-[(2-fluorophenyl)methyl]-5-isocyano-2-methyl-3,4-dihydropyridine-3-carboxylate with MolForge

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Related Compounds

methyl 6-[(2-fluorophenyl)methyl]-4-[4-fluoro-2-(trifluoromethyl)phenyl]-5-isocyano-2-methyl-3,4-dihydropyridine-3-carboxylate
CID 90741275
2-methylpropyl 4-(2-chloro-4-fluorophenyl)-3-isocyano-6-(methoxymethyl)-2-methyl-3,4-dihydropyridine-5-carboxylate
CID 91278730
prop-2-enyl 4-(2-chloro-4-fluorophenyl)-5-cyano-6-[(2-fluorophenyl)methyl]-2-methyl-1,4-dihydropyridine-3-carboxylate
CID 70322806
5-O-ethyl 3-O-methyl 6-[2-[benzyl(methyl)amino]ethoxymethyl]-4-(2-chlorophenyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54221998
methyl 5-(2-chloro-4-fluorophenyl)-1,1-dioxo-1,4-thiazinane-3-carboxylate
CID 65170891
diethyl 4-(2,4-difluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 91937169
N-[2-(2-chloro-4-fluorophenyl)propan-2-yl]-2-(2-fluorophenyl)acetamide
CID 86948842
5-O-[2-(1,3-dihydroisoindol-2-yl)ethyl] 3-O-methyl 4-(2-chlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54211842
2-methoxyethyl (4R)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7087696
ethyl 2-(2-chloro-4-fluorophenyl)cyclopropane-1-carboxylate
CID 67292186
5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-6-(4-hydroxybut-2-ynoxymethyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54194832
5-O-[3-[benzyl(methyl)amino]-2,2-dimethylpropyl] 3-O-methyl 4-(2-fluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54359790

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-chloro-4-fluorophenyl)-6-[(2-fluorophenyl)methyl]-5-isocyano-2-methyl-3,4-dihydropyridine-3-carboxylate?
The IUPAC name of methyl 4-(2-chloro-4-fluorophenyl)-6-[(2-fluorophenyl)methyl]-5-isocyano-2-methyl-3,4-dihydropyridine-3-carboxylate (CID 91041198) is methyl 4-(2-chloro-4-fluorophenyl)-6-[(2-fluorophenyl)methyl]-5-isocyano-2-methyl-3,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for methyl 4-(2-chloro-4-fluorophenyl)-6-[(2-fluorophenyl)methyl]-5-isocyano-2-methyl-3,4-dihydropyridine-3-carboxylate?
The canonical SMILES for methyl 4-(2-chloro-4-fluorophenyl)-6-[(2-fluorophenyl)methyl]-5-isocyano-2-methyl-3,4-dihydropyridine-3-carboxylate is [C-]#[N+]C1=C(Cc2ccccc2F)N=C(C)C(C(=O)OC)C1c1ccc(F)cc1Cl.
What is the InChIKey of methyl 4-(2-chloro-4-fluorophenyl)-6-[(2-fluorophenyl)methyl]-5-isocyano-2-methyl-3,4-dihydropyridine-3-carboxylate?
The InChIKey is ZWEUNRGWIDPMKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF2N2O2/c1-12-19(22(28)29-3)20(15-9-8-14(24)11-16(15)23)21(26-2)18(27-12)10-13-6-4-5-7-17(13)25/h4-9,11,19-20H,10H2,1,3H3.
What are the key properties of methyl 4-(2-chloro-4-fluorophenyl)-6-[(2-fluorophenyl)methyl]-5-isocyano-2-methyl-3,4-dihydropyridine-3-carboxylate?
methyl 4-(2-chloro-4-fluorophenyl)-6-[(2-fluorophenyl)methyl]-5-isocyano-2-methyl-3,4-dihydropyridine-3-carboxylate has a molecular weight of 414.84 g/mol, XLogP of 5.34, 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)-6-[(2-fluorophenyl)methyl]-5-isocyano-2-methyl-3,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 91041198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).