methyl 4-(3,4-difluoro-2-methoxyphenyl)-3-isocyano-6-(2-methoxyethyl)-2-methyl-3,4-dihydropyridine-5-carboxylate

C19H20F2N2O4 — CID 90709090

IUPACmethyl 4-(3,4-difluoro-2-methoxyphenyl)-3-isocyano-6-(2-methoxyethyl)-2-methyl-3,4-dihydropyridine-5-carboxylate
SMILES[C-]#[N+]C1C(C)=NC(CCOC)=C(C(=O)OC)C1c1ccc(F)c(F)c1OC
InChIInChI=1S/C19H20F2N2O4/c1-10-17(22-2)14(11-6-7-12(20)16(21)18(11)26-4)15(19(24)27-5)13(23-10)8-9-25-3/h6-7,14,17H,8-9H2,1,3-5H3
InChIKeyNCDXIOZVPQIBIV-UHFFFAOYSA-N
MW378.38 g/mol
LogP3.28
Rot. Bonds6

About methyl 4-(3,4-difluoro-2-methoxyphenyl)-3-isocyano-6-(2-methoxyethyl)-2-methyl-3,4-dihydropyridine-5-carboxylate

methyl 4-(3,4-difluoro-2-methoxyphenyl)-3-isocyano-6-(2-methoxyethyl)-2-methyl-3,4-dihydropyridine-5-carboxylate (PubChem CID 90709090) has the molecular formula C19H20F2N2O4 and a molecular weight of 378.38 g/mol. Its IUPAC name is methyl 4-(3,4-difluoro-2-methoxyphenyl)-3-isocyano-6-(2-methoxyethyl)-2-methyl-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3,4-difluoro-2-methoxyphenyl)-3-isocyano-6-(2-methoxyethyl)-2-methyl-3,4-dihydropyridine-5-carboxylate
PubChem CID90709090
Molecular FormulaC19H20F2N2O4
Molecular Weight378.38 g/mol
Exact Mass378.14
IUPAC Namemethyl 4-(3,4-difluoro-2-methoxyphenyl)-3-isocyano-6-(2-methoxyethyl)-2-methyl-3,4-dihydropyridine-5-carboxylate
SMILES[C-]#[N+]C1C(C)=NC(CCOC)=C(C(=O)OC)C1c1ccc(F)c(F)c1OC
InChIInChI=1S/C19H20F2N2O4/c1-10-17(22-2)14(11-6-7-12(20)16(21)18(11)26-4)15(19(24)27-5)13(23-10)8-9-25-3/h6-7,14,17H,8-9H2,1,3-5H3
InChIKeyNCDXIOZVPQIBIV-UHFFFAOYSA-N
XLogP3.28
TPSA61.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-(3,4-difluoro-2-methoxyphenyl)-3-isocyano-6-(2-methoxyethyl)-2-methyl-3,4-dihydropyridine-5-carboxylate with MolForge

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Related Compounds

propan-2-yl 4-[2-fluoro-4-(trifluoromethyl)phenyl]-3-isocyano-6-(methoxymethyl)-2-methyl-3,4-dihydropyridine-5-carboxylate
CID 90969603
2-methylpropyl 4-(2-chloro-4-fluorophenyl)-3-isocyano-6-(methoxymethyl)-2-methyl-3,4-dihydropyridine-5-carboxylate
CID 91278730
methyl 5-cyano-4-(3,4-difluoro-2-methoxyphenyl)-2-(methoxymethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate
CID 70322255
methyl 3-(3,4-difluoro-2-methoxyphenyl)-1H-pyrazole-5-carboxylate
CID 172639789
5-O-(2-methoxyethyl) 3-O-methyl 4-(3,4-difluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 21364276
2-[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-5-(2-methoxyethyl)-4-methyl-1H-pyrimidin-6-one
CID 176996497
3-methoxy-N-[(2,3,4-trifluorophenyl)methyl]propanamide
CID 110480436
methyl 4-(3,4-difluoro-2-methoxyphenoxy)-6-methylpyridazine-3-carboxylate
CID 171072149
ethyl (2S,3S)-3-(3,4-difluoro-2-methoxyphenyl)-5-(methoxymethyl)-5-methyloxolane-2-carboxylate
CID 171477401
propan-2-yl 3-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-(methoxymethyl)-2-methyl-3,4-dihydropyridine-5-carboxylate
CID 91162588
(3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[6-[(1R)-1-hydroxy-2-methoxyethyl]-3-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
CID 167299107
2,3-difluoro-N,N-bis(2-methoxyethyl)benzamide
CID 62661170

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,4-difluoro-2-methoxyphenyl)-3-isocyano-6-(2-methoxyethyl)-2-methyl-3,4-dihydropyridine-5-carboxylate?
The IUPAC name of methyl 4-(3,4-difluoro-2-methoxyphenyl)-3-isocyano-6-(2-methoxyethyl)-2-methyl-3,4-dihydropyridine-5-carboxylate (CID 90709090) is methyl 4-(3,4-difluoro-2-methoxyphenyl)-3-isocyano-6-(2-methoxyethyl)-2-methyl-3,4-dihydropyridine-5-carboxylate.
What is the SMILES notation for methyl 4-(3,4-difluoro-2-methoxyphenyl)-3-isocyano-6-(2-methoxyethyl)-2-methyl-3,4-dihydropyridine-5-carboxylate?
The canonical SMILES for methyl 4-(3,4-difluoro-2-methoxyphenyl)-3-isocyano-6-(2-methoxyethyl)-2-methyl-3,4-dihydropyridine-5-carboxylate is [C-]#[N+]C1C(C)=NC(CCOC)=C(C(=O)OC)C1c1ccc(F)c(F)c1OC.
What is the InChIKey of methyl 4-(3,4-difluoro-2-methoxyphenyl)-3-isocyano-6-(2-methoxyethyl)-2-methyl-3,4-dihydropyridine-5-carboxylate?
The InChIKey is NCDXIOZVPQIBIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N2O4/c1-10-17(22-2)14(11-6-7-12(20)16(21)18(11)26-4)15(19(24)27-5)13(23-10)8-9-25-3/h6-7,14,17H,8-9H2,1,3-5H3.
What are the key properties of methyl 4-(3,4-difluoro-2-methoxyphenyl)-3-isocyano-6-(2-methoxyethyl)-2-methyl-3,4-dihydropyridine-5-carboxylate?
methyl 4-(3,4-difluoro-2-methoxyphenyl)-3-isocyano-6-(2-methoxyethyl)-2-methyl-3,4-dihydropyridine-5-carboxylate has a molecular weight of 378.38 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3,4-difluoro-2-methoxyphenyl)-3-isocyano-6-(2-methoxyethyl)-2-methyl-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 90709090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).