dimethyl 2,6-dimethyl-4-(2-pentadecyl-6-propan-2-yloxyphenyl)pyridine-3,5-dicarboxylate

C35H53NO5 — CID 10218488

IUPACdimethyl 2,6-dimethyl-4-(2-pentadecyl-6-propan-2-yloxyphenyl)pyridine-3,5-dicarboxylate
SMILESCCCCCCCCCCCCCCCc1cccc(OC(C)C)c1-c1c(C(=O)OC)c(C)nc(C)c1C(=O)OC
InChIInChI=1S/C35H53NO5/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-22-28-23-21-24-29(41-25(2)3)32(28)33-30(34(37)39-6)26(4)36-27(5)31(33)35(38)40-7/h21,23-25H,8-20,22H2,1-7H3
InChIKeyDLMQUGIKGCKUIQ-UHFFFAOYSA-N
MW567.81 g/mol
LogP9.36
Rot. Bonds19

About dimethyl 2,6-dimethyl-4-(2-pentadecyl-6-propan-2-yloxyphenyl)pyridine-3,5-dicarboxylate

dimethyl 2,6-dimethyl-4-(2-pentadecyl-6-propan-2-yloxyphenyl)pyridine-3,5-dicarboxylate (PubChem CID 10218488) has the molecular formula C35H53NO5 and a molecular weight of 567.81 g/mol. Its IUPAC name is dimethyl 2,6-dimethyl-4-(2-pentadecyl-6-propan-2-yloxyphenyl)pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2,6-dimethyl-4-(2-pentadecyl-6-propan-2-yloxyphenyl)pyridine-3,5-dicarboxylate
PubChem CID10218488
Molecular FormulaC35H53NO5
Molecular Weight567.81 g/mol
Exact Mass567.39
IUPAC Namedimethyl 2,6-dimethyl-4-(2-pentadecyl-6-propan-2-yloxyphenyl)pyridine-3,5-dicarboxylate
SMILESCCCCCCCCCCCCCCCc1cccc(OC(C)C)c1-c1c(C(=O)OC)c(C)nc(C)c1C(=O)OC
InChIInChI=1S/C35H53NO5/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-22-28-23-21-24-29(41-25(2)3)32(28)33-30(34(37)39-6)26(4)36-27(5)31(33)35(38)40-7/h21,23-25H,8-20,22H2,1-7H3
InChIKeyDLMQUGIKGCKUIQ-UHFFFAOYSA-N
XLogP9.36
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.81
LogP ≤ 59.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 4-(2-methoxy-6-pentadecylphenyl)-2,6-dimethylpyridine-3,5-dicarboxylate
CID 10289575
3-O-ethyl 5-O-methyl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-6-methyl-4-(2-pentadecyl-6-propan-2-yloxyphenyl)pyridine-3,5-dicarboxylate
CID 10175721
dipropan-2-yl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-6-methyl-4-(2-pentadecyl-6-propan-2-yloxyphenyl)pyridine-3,5-dicarboxylate
CID 10197278
6-(1H-benzimidazol-2-ylsulfanylmethyl)-5-ethoxycarbonyl-2-methyl-4-(2-pentadecyl-6-propan-2-yloxyphenyl)pyridine-3-carboxylic acid
CID 10153585
5-O-ethyl 3-O-methyl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-(2-ethoxy-6-pentadecylphenyl)-6-methylpyridine-3,5-dicarboxylate
CID 10218997
1-methoxy-2-(2-methoxy-6-octylphenyl)-3-octylbenzene
CID 15849833
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
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-methoxy-6-pentylbenzoate
CID 15433169
2-decyl-6-methoxybenzoic acid
CID 20757679
methyl 2-acetyloxy-6-[(Z)-pentadec-8-enyl]benzoate
CID 44575479
3-O-methyl 5-O-propan-2-yl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-6-methyl-4-(2-pentadecyl-6-propan-2-yloxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 10462763

Frequently Asked Questions

What is the IUPAC name of dimethyl 2,6-dimethyl-4-(2-pentadecyl-6-propan-2-yloxyphenyl)pyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 2,6-dimethyl-4-(2-pentadecyl-6-propan-2-yloxyphenyl)pyridine-3,5-dicarboxylate (CID 10218488) is dimethyl 2,6-dimethyl-4-(2-pentadecyl-6-propan-2-yloxyphenyl)pyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 2,6-dimethyl-4-(2-pentadecyl-6-propan-2-yloxyphenyl)pyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 2,6-dimethyl-4-(2-pentadecyl-6-propan-2-yloxyphenyl)pyridine-3,5-dicarboxylate is CCCCCCCCCCCCCCCc1cccc(OC(C)C)c1-c1c(C(=O)OC)c(C)nc(C)c1C(=O)OC.
What is the InChIKey of dimethyl 2,6-dimethyl-4-(2-pentadecyl-6-propan-2-yloxyphenyl)pyridine-3,5-dicarboxylate?
The InChIKey is DLMQUGIKGCKUIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H53NO5/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-22-28-23-21-24-29(41-25(2)3)32(28)33-30(34(37)39-6)26(4)36-27(5)31(33)35(38)40-7/h21,23-25H,8-20,22H2,1-7H3.
What are the key properties of dimethyl 2,6-dimethyl-4-(2-pentadecyl-6-propan-2-yloxyphenyl)pyridine-3,5-dicarboxylate?
dimethyl 2,6-dimethyl-4-(2-pentadecyl-6-propan-2-yloxyphenyl)pyridine-3,5-dicarboxylate has a molecular weight of 567.81 g/mol, XLogP of 9.36, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,6-dimethyl-4-(2-pentadecyl-6-propan-2-yloxyphenyl)pyridine-3,5-dicarboxylate is sourced from PubChem (CID 10218488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).