3-O-ethyl 5-O-(2-methoxyethyl) 4-(2-methoxy-6-pentadecylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

C36H57NO6 — CID 10371371

IUPAC3-O-ethyl 5-O-(2-methoxyethyl) 4-(2-methoxy-6-pentadecylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCCCCCCCCCCCCCCc1cccc(OC)c1C1C(C(=O)OCC)=C(C)NC(C)=C1C(=O)OCCOC
InChIInChI=1S/C36H57NO6/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-22-29-23-21-24-30(41-6)33(29)34-31(35(38)42-8-2)27(3)37-28(4)32(34)36(39)43-26-25-40-5/h21,23-24,34,37H,7-20,22,25-26H2,1-6H3
InChIKeySVWOKHGXVAMETL-UHFFFAOYSA-N
MW599.85 g/mol
LogP8.32
Rot. Bonds22

About 3-O-ethyl 5-O-(2-methoxyethyl) 4-(2-methoxy-6-pentadecylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

3-O-ethyl 5-O-(2-methoxyethyl) 4-(2-methoxy-6-pentadecylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 10371371) has the molecular formula C36H57NO6 and a molecular weight of 599.85 g/mol. Its IUPAC name is 3-O-ethyl 5-O-(2-methoxyethyl) 4-(2-methoxy-6-pentadecylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-ethyl 5-O-(2-methoxyethyl) 4-(2-methoxy-6-pentadecylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID10371371
Molecular FormulaC36H57NO6
Molecular Weight599.85 g/mol
Exact Mass599.42
IUPAC Name3-O-ethyl 5-O-(2-methoxyethyl) 4-(2-methoxy-6-pentadecylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCCCCCCCCCCCCCCc1cccc(OC)c1C1C(C(=O)OCC)=C(C)NC(C)=C1C(=O)OCCOC
InChIInChI=1S/C36H57NO6/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-22-29-23-21-24-30(41-6)33(29)34-31(35(38)42-8-2)27(3)37-28(4)32(34)36(39)43-26-25-40-5/h21,23-24,34,37H,7-20,22,25-26H2,1-6H3
InChIKeySVWOKHGXVAMETL-UHFFFAOYSA-N
XLogP8.32
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.85
LogP ≤ 58.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-O-ethyl 2-O-methyl 4-(2-ethoxy-6-pentadecylphenyl)-5-(2-methoxyethyl)-6-methyl-1,4-dihydropyridine-2,3-dicarboxylate
CID 10218782
ethyl 4-(2-ethoxy-6-pentadecylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 10436532
ethyl 2-methoxy-6-pentylbenzoate
CID 15433169
5-O-ethyl 3-O-propan-2-yl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-(2-methoxy-6-pentadecylphenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 11765499
2-[3-ethyl-5-(2-methoxyethyl)-4-(2-methoxy-6-pentadecylphenyl)-2,6-dimethyl-4H-pyridin-1-yl]-2-oxoacetic acid
CID 22574560
6-(1H-benzimidazol-2-ylsulfanylmethyl)-5-methoxycarbonyl-4-(2-methoxy-6-pentadecylphenyl)-2-methyl-1,4-dihydropyridine-3-carboxylic acid
CID 11765094
diethyl 2-(2-aminoethoxy)-4-(2-ethoxy-6-pentadecylphenyl)-1,6-dimethyl-4H-pyridine-3,5-dicarboxylate
CID 10175523
diethyl 4-(2-hydroxy-3-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 2748276
3-O-ethyl 5-O-methyl 6-methyl-2-oxo-4-(2-pentadecyl-6-propan-2-yloxyphenyl)-1,4-dihydropyrimidine-3,5-dicarboxylate
CID 59218324
2-decyl-6-methoxybenzoic acid
CID 20757679
dimethyl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-6-methyl-4-(2-pentadecyl-6-propan-2-yloxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 10032785
ethyl (2-heptylphenyl) carbonate
CID 67181360

Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 5-O-(2-methoxyethyl) 4-(2-methoxy-6-pentadecylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 3-O-ethyl 5-O-(2-methoxyethyl) 4-(2-methoxy-6-pentadecylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 10371371) is 3-O-ethyl 5-O-(2-methoxyethyl) 4-(2-methoxy-6-pentadecylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-ethyl 5-O-(2-methoxyethyl) 4-(2-methoxy-6-pentadecylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 3-O-ethyl 5-O-(2-methoxyethyl) 4-(2-methoxy-6-pentadecylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is CCCCCCCCCCCCCCCc1cccc(OC)c1C1C(C(=O)OCC)=C(C)NC(C)=C1C(=O)OCCOC.
What is the InChIKey of 3-O-ethyl 5-O-(2-methoxyethyl) 4-(2-methoxy-6-pentadecylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is SVWOKHGXVAMETL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H57NO6/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-22-29-23-21-24-30(41-6)33(29)34-31(35(38)42-8-2)27(3)37-28(4)32(34)36(39)43-26-25-40-5/h21,23-24,34,37H,7-20,22,25-26H2,1-6H3.
What are the key properties of 3-O-ethyl 5-O-(2-methoxyethyl) 4-(2-methoxy-6-pentadecylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
3-O-ethyl 5-O-(2-methoxyethyl) 4-(2-methoxy-6-pentadecylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 599.85 g/mol, XLogP of 8.32, 22 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethyl 5-O-(2-methoxyethyl) 4-(2-methoxy-6-pentadecylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 10371371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).