2-[3-ethyl-5-(2-methoxyethyl)-4-(2-methoxy-6-pentadecylphenyl)-2,6-dimethyl-4H-pyridin-1-yl]-2-oxoacetic acid

C36H57NO5 — CID 22574560

IUPAC2-[3-ethyl-5-(2-methoxyethyl)-4-(2-methoxy-6-pentadecylphenyl)-2,6-dimethyl-4H-pyridin-1-yl]-2-oxoacetic acid
SMILESCCCCCCCCCCCCCCCc1cccc(OC)c1C1C(CC)=C(C)N(C(=O)C(=O)O)C(C)=C1CCOC
InChIInChI=1S/C36H57NO5/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-22-29-23-21-24-32(42-6)33(29)34-30(8-2)27(3)37(35(38)36(39)40)28(4)31(34)25-26-41-5/h21,23-24,34H,7-20,22,25-26H2,1-6H3,(H,39,40)
InChIKeyORTUSSMQKUSZOV-UHFFFAOYSA-N
MW583.85 g/mol
LogP9.33
Rot. Bonds20

About 2-[3-ethyl-5-(2-methoxyethyl)-4-(2-methoxy-6-pentadecylphenyl)-2,6-dimethyl-4H-pyridin-1-yl]-2-oxoacetic acid

2-[3-ethyl-5-(2-methoxyethyl)-4-(2-methoxy-6-pentadecylphenyl)-2,6-dimethyl-4H-pyridin-1-yl]-2-oxoacetic acid (PubChem CID 22574560) has the molecular formula C36H57NO5 and a molecular weight of 583.85 g/mol. Its IUPAC name is 2-[3-ethyl-5-(2-methoxyethyl)-4-(2-methoxy-6-pentadecylphenyl)-2,6-dimethyl-4H-pyridin-1-yl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[3-ethyl-5-(2-methoxyethyl)-4-(2-methoxy-6-pentadecylphenyl)-2,6-dimethyl-4H-pyridin-1-yl]-2-oxoacetic acid
PubChem CID22574560
Molecular FormulaC36H57NO5
Molecular Weight583.85 g/mol
Exact Mass583.42
IUPAC Name2-[3-ethyl-5-(2-methoxyethyl)-4-(2-methoxy-6-pentadecylphenyl)-2,6-dimethyl-4H-pyridin-1-yl]-2-oxoacetic acid
SMILESCCCCCCCCCCCCCCCc1cccc(OC)c1C1C(CC)=C(C)N(C(=O)C(=O)O)C(C)=C1CCOC
InChIInChI=1S/C36H57NO5/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-22-29-23-21-24-32(42-6)33(29)34-30(8-2)27(3)37(35(38)36(39)40)28(4)31(34)25-26-41-5/h21,23-24,34H,7-20,22,25-26H2,1-6H3,(H,39,40)
InChIKeyORTUSSMQKUSZOV-UHFFFAOYSA-N
XLogP9.33
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.85
LogP ≤ 59.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-O-ethyl 5-O-(2-methoxyethyl) 4-(2-methoxy-6-pentadecylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 10371371
2-decyl-6-methoxybenzoic acid
CID 20757679
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 2-methoxy-6-pentylbenzoate
CID 15433169
4-(2-dodecyl-6-methoxyphenyl)-6-methyl-2-sulfanylidene-4,5-dihydropyrimidine-3,5-dicarboxylic acid
CID 90940799
10-[2-(9-carboxynonyl)-3-hexoxyphenyl]decanoic acid
CID 151006342
2-heptadecyl-6-methoxyphenol
CID 10713705
1-methoxy-2-(2-methoxy-6-octylphenyl)-3-octylbenzene
CID 15849833
1-methoxy-2-tetradecylbenzene
CID 69169530
diethyl 2-(2-aminoethoxy)-4-(2-ethoxy-6-pentadecylphenyl)-1,6-dimethyl-4H-pyridine-3,5-dicarboxylate
CID 10175523
10-[2-(9-carboxynonyl)-3-pentylphenyl]decanoic acid
CID 152622243
10-[2-(9-carboxynonyl)-3-heptylphenyl]decanoic acid
CID 151550347

Frequently Asked Questions

What is the IUPAC name of 2-[3-ethyl-5-(2-methoxyethyl)-4-(2-methoxy-6-pentadecylphenyl)-2,6-dimethyl-4H-pyridin-1-yl]-2-oxoacetic acid?
The IUPAC name of 2-[3-ethyl-5-(2-methoxyethyl)-4-(2-methoxy-6-pentadecylphenyl)-2,6-dimethyl-4H-pyridin-1-yl]-2-oxoacetic acid (CID 22574560) is 2-[3-ethyl-5-(2-methoxyethyl)-4-(2-methoxy-6-pentadecylphenyl)-2,6-dimethyl-4H-pyridin-1-yl]-2-oxoacetic acid.
What is the SMILES notation for 2-[3-ethyl-5-(2-methoxyethyl)-4-(2-methoxy-6-pentadecylphenyl)-2,6-dimethyl-4H-pyridin-1-yl]-2-oxoacetic acid?
The canonical SMILES for 2-[3-ethyl-5-(2-methoxyethyl)-4-(2-methoxy-6-pentadecylphenyl)-2,6-dimethyl-4H-pyridin-1-yl]-2-oxoacetic acid is CCCCCCCCCCCCCCCc1cccc(OC)c1C1C(CC)=C(C)N(C(=O)C(=O)O)C(C)=C1CCOC.
What is the InChIKey of 2-[3-ethyl-5-(2-methoxyethyl)-4-(2-methoxy-6-pentadecylphenyl)-2,6-dimethyl-4H-pyridin-1-yl]-2-oxoacetic acid?
The InChIKey is ORTUSSMQKUSZOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H57NO5/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-22-29-23-21-24-32(42-6)33(29)34-30(8-2)27(3)37(35(38)36(39)40)28(4)31(34)25-26-41-5/h21,23-24,34H,7-20,22,25-26H2,1-6H3,(H,39,40).
What are the key properties of 2-[3-ethyl-5-(2-methoxyethyl)-4-(2-methoxy-6-pentadecylphenyl)-2,6-dimethyl-4H-pyridin-1-yl]-2-oxoacetic acid?
2-[3-ethyl-5-(2-methoxyethyl)-4-(2-methoxy-6-pentadecylphenyl)-2,6-dimethyl-4H-pyridin-1-yl]-2-oxoacetic acid has a molecular weight of 583.85 g/mol, XLogP of 9.33, 20 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-ethyl-5-(2-methoxyethyl)-4-(2-methoxy-6-pentadecylphenyl)-2,6-dimethyl-4H-pyridin-1-yl]-2-oxoacetic acid is sourced from PubChem (CID 22574560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).