dimethyl 4-(2-methoxy-6-pentadecylphenyl)-2,6-dimethylpyridine-3,5-dicarboxylate

C33H49NO5 — CID 10289575

IUPACdimethyl 4-(2-methoxy-6-pentadecylphenyl)-2,6-dimethylpyridine-3,5-dicarboxylate
SMILESCCCCCCCCCCCCCCCc1cccc(OC)c1-c1c(C(=O)OC)c(C)nc(C)c1C(=O)OC
InChIInChI=1S/C33H49NO5/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-21-26-22-20-23-27(37-4)30(26)31-28(32(35)38-5)24(2)34-25(3)29(31)33(36)39-6/h20,22-23H,7-19,21H2,1-6H3
InChIKeyKFACQQHSXFTQJR-UHFFFAOYSA-N
MW539.76 g/mol
LogP8.58
Rot. Bonds18

About dimethyl 4-(2-methoxy-6-pentadecylphenyl)-2,6-dimethylpyridine-3,5-dicarboxylate

dimethyl 4-(2-methoxy-6-pentadecylphenyl)-2,6-dimethylpyridine-3,5-dicarboxylate (PubChem CID 10289575) has the molecular formula C33H49NO5 and a molecular weight of 539.76 g/mol. Its IUPAC name is dimethyl 4-(2-methoxy-6-pentadecylphenyl)-2,6-dimethylpyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-(2-methoxy-6-pentadecylphenyl)-2,6-dimethylpyridine-3,5-dicarboxylate
PubChem CID10289575
Molecular FormulaC33H49NO5
Molecular Weight539.76 g/mol
Exact Mass539.36
IUPAC Namedimethyl 4-(2-methoxy-6-pentadecylphenyl)-2,6-dimethylpyridine-3,5-dicarboxylate
SMILESCCCCCCCCCCCCCCCc1cccc(OC)c1-c1c(C(=O)OC)c(C)nc(C)c1C(=O)OC
InChIInChI=1S/C33H49NO5/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-21-26-22-20-23-27(37-4)30(26)31-28(32(35)38-5)24(2)34-25(3)29(31)33(36)39-6/h20,22-23H,7-19,21H2,1-6H3
InChIKeyKFACQQHSXFTQJR-UHFFFAOYSA-N
XLogP8.58
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.76
LogP ≤ 58.58
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 2,6-dimethyl-4-(2-pentadecyl-6-propan-2-yloxyphenyl)pyridine-3,5-dicarboxylate
CID 10218488
1-methoxy-2-(2-methoxy-6-octylphenyl)-3-octylbenzene
CID 15849833
5-O-ethyl 3-O-methyl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-(2-ethoxy-6-pentadecylphenyl)-6-methylpyridine-3,5-dicarboxylate
CID 10218997
ethyl 2-methoxy-6-pentylbenzoate
CID 15433169
2-decyl-6-methoxybenzoic acid
CID 20757679
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
methyl 2-methoxy-6-(12-methoxy-12-oxododecyl)benzoate
CID 595445
8-(3-methoxy-2-methoxycarbonylphenyl)octanoic acid
CID 133052556
2-heptadecyl-6-methoxyphenol
CID 10713705
methyl 2-acetyloxy-6-[(Z)-pentadec-8-enyl]benzoate
CID 44575479
1-methoxy-2-tetradecylbenzene
CID 69169530
methyl 2-methoxy-6-pentadec-1-enylbenzoate
CID 68929291

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-(2-methoxy-6-pentadecylphenyl)-2,6-dimethylpyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 4-(2-methoxy-6-pentadecylphenyl)-2,6-dimethylpyridine-3,5-dicarboxylate (CID 10289575) is dimethyl 4-(2-methoxy-6-pentadecylphenyl)-2,6-dimethylpyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 4-(2-methoxy-6-pentadecylphenyl)-2,6-dimethylpyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 4-(2-methoxy-6-pentadecylphenyl)-2,6-dimethylpyridine-3,5-dicarboxylate is CCCCCCCCCCCCCCCc1cccc(OC)c1-c1c(C(=O)OC)c(C)nc(C)c1C(=O)OC.
What is the InChIKey of dimethyl 4-(2-methoxy-6-pentadecylphenyl)-2,6-dimethylpyridine-3,5-dicarboxylate?
The InChIKey is KFACQQHSXFTQJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H49NO5/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-21-26-22-20-23-27(37-4)30(26)31-28(32(35)38-5)24(2)34-25(3)29(31)33(36)39-6/h20,22-23H,7-19,21H2,1-6H3.
What are the key properties of dimethyl 4-(2-methoxy-6-pentadecylphenyl)-2,6-dimethylpyridine-3,5-dicarboxylate?
dimethyl 4-(2-methoxy-6-pentadecylphenyl)-2,6-dimethylpyridine-3,5-dicarboxylate has a molecular weight of 539.76 g/mol, XLogP of 8.58, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-(2-methoxy-6-pentadecylphenyl)-2,6-dimethylpyridine-3,5-dicarboxylate is sourced from PubChem (CID 10289575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).