ethane;ethyl 4-(2-iodo-3-methylphenyl)-5-(1-methoxyethenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate

C22H30INO3 — CID 142809821

IUPACethane;ethyl 4-(2-iodo-3-methylphenyl)-5-(1-methoxyethenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
SMILESC=C(OC)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cccc(C)c1I.CC
InChIInChI=1S/C20H24INO3.C2H6/c1-7-25-20(23)17-13(4)22-12(3)16(14(5)24-6)18(17)15-10-8-9-11(2)19(15)21;1-2/h8-10,18,22H,5,7H2,1-4,6H3;1-2H3
InChIKeyLNYCMVZWGHQLSN-UHFFFAOYSA-N
MW483.39 g/mol
LogP5.58
Rot. Bonds5

About ethane;ethyl 4-(2-iodo-3-methylphenyl)-5-(1-methoxyethenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate

ethane;ethyl 4-(2-iodo-3-methylphenyl)-5-(1-methoxyethenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 142809821) has the molecular formula C22H30INO3 and a molecular weight of 483.39 g/mol. Its IUPAC name is ethane;ethyl 4-(2-iodo-3-methylphenyl)-5-(1-methoxyethenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Nameethane;ethyl 4-(2-iodo-3-methylphenyl)-5-(1-methoxyethenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
PubChem CID142809821
Molecular FormulaC22H30INO3
Molecular Weight483.39 g/mol
Exact Mass483.13
IUPAC Nameethane;ethyl 4-(2-iodo-3-methylphenyl)-5-(1-methoxyethenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
SMILESC=C(OC)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cccc(C)c1I.CC
InChIInChI=1S/C20H24INO3.C2H6/c1-7-25-20(23)17-13(4)22-12(3)16(14(5)24-6)18(17)15-10-8-9-11(2)19(15)21;1-2/h8-10,18,22H,5,7H2,1-4,6H3;1-2H3
InChIKeyLNYCMVZWGHQLSN-UHFFFAOYSA-N
XLogP5.58
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.39
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2-methyl-6-(113C)methyl-(5,6-13C2)1,4-dihydropyridine-3,5-dicarboxylate
CID 169440420
5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 3333
diethyl 4-(2-hydroxy-3-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 2748276
diethyl 4-(2-aminophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 13374598
5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate;pyridine
CID 19026228
diethyl 4-(3-iodophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 1203062
diethyl 4-(2-methoxy-3-pyridinyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 51058185
3-O-methyl 5-O-(2-methylprop-2-enyl) 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70082073
5-O-ethyl 3-O-(trideuterio(113C)methyl) 4-(2,3-dichlorophenyl)-2-methyl-6-(113C)methyl-(5,6-13C2)1,4-dihydropyridine-3,5-dicarboxylate
CID 76973107
diethyl 4-(2-fluoro-5-iodophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 4187570
(Z)-3-[2-[3,5-bis(ethoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]phenyl]-2-methylprop-2-enoic acid
CID 67904955
5-O-ethyl 3-O-methyl (4S)-4-(3-aminophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 86306634

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 4-(2-iodo-3-methylphenyl)-5-(1-methoxyethenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of ethane;ethyl 4-(2-iodo-3-methylphenyl)-5-(1-methoxyethenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate (CID 142809821) is ethane;ethyl 4-(2-iodo-3-methylphenyl)-5-(1-methoxyethenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for ethane;ethyl 4-(2-iodo-3-methylphenyl)-5-(1-methoxyethenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for ethane;ethyl 4-(2-iodo-3-methylphenyl)-5-(1-methoxyethenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate is C=C(OC)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cccc(C)c1I.CC.
What is the InChIKey of ethane;ethyl 4-(2-iodo-3-methylphenyl)-5-(1-methoxyethenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is LNYCMVZWGHQLSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24INO3.C2H6/c1-7-25-20(23)17-13(4)22-12(3)16(14(5)24-6)18(17)15-10-8-9-11(2)19(15)21;1-2/h8-10,18,22H,5,7H2,1-4,6H3;1-2H3.
What are the key properties of ethane;ethyl 4-(2-iodo-3-methylphenyl)-5-(1-methoxyethenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
ethane;ethyl 4-(2-iodo-3-methylphenyl)-5-(1-methoxyethenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 483.39 g/mol, XLogP of 5.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 4-(2-iodo-3-methylphenyl)-5-(1-methoxyethenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 142809821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).