2-ethyl-6-[2-[4-(4-methylpentyl)phenyl]ethynyl]pyridine-3-carboxylic acid

C22H25NO2 — CID 67742911

IUPAC2-ethyl-6-[2-[4-(4-methylpentyl)phenyl]ethynyl]pyridine-3-carboxylic acid
SMILESCCc1nc(C#Cc2ccc(CCCC(C)C)cc2)ccc1C(=O)O
InChIInChI=1S/C22H25NO2/c1-4-21-20(22(24)25)15-14-19(23-21)13-12-18-10-8-17(9-11-18)7-5-6-16(2)3/h8-11,14-16H,4-7H2,1-3H3,(H,24,25)
InChIKeyKUPDLUOOBDZOON-UHFFFAOYSA-N
MW335.45 g/mol
LogP4.72
Rot. Bonds6

About 2-ethyl-6-[2-[4-(4-methylpentyl)phenyl]ethynyl]pyridine-3-carboxylic acid

2-ethyl-6-[2-[4-(4-methylpentyl)phenyl]ethynyl]pyridine-3-carboxylic acid (PubChem CID 67742911) has the molecular formula C22H25NO2 and a molecular weight of 335.45 g/mol. Its IUPAC name is 2-ethyl-6-[2-[4-(4-methylpentyl)phenyl]ethynyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-6-[2-[4-(4-methylpentyl)phenyl]ethynyl]pyridine-3-carboxylic acid
PubChem CID67742911
Molecular FormulaC22H25NO2
Molecular Weight335.45 g/mol
Exact Mass335.19
IUPAC Name2-ethyl-6-[2-[4-(4-methylpentyl)phenyl]ethynyl]pyridine-3-carboxylic acid
SMILESCCc1nc(C#Cc2ccc(CCCC(C)C)cc2)ccc1C(=O)O
InChIInChI=1S/C22H25NO2/c1-4-21-20(22(24)25)15-14-19(23-21)13-12-18-10-8-17(9-11-18)7-5-6-16(2)3/h8-11,14-16H,4-7H2,1-3H3,(H,24,25)
InChIKeyKUPDLUOOBDZOON-UHFFFAOYSA-N
XLogP4.72
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methylpentyl)-4-[2-(4-octylphenyl)ethynyl]benzene
CID 139767251
1-(6-methylheptyl)-4-[2-(4-octylphenyl)ethynyl]benzene
CID 139767194
1-butyl-4-[2-[4-(6-methylheptyl)phenyl]ethynyl]benzene
CID 139767207
2-ethyl-6-[2-(2,2,4,4-tetramethyl-3H-thiochromen-7-yl)ethynyl]pyridine-3-carboxylic acid
CID 67828103
2-ethyl-6-(4-ethylphenyl)pyridine-3-carboxylic acid
CID 116532989
4-(6-methylheptyl)benzoic acid
CID 70349425
2-ethyl-6-phenylpyridine-3-carboxylic acid
CID 91810897
2,3-bis[(4-hexylphenyl)methyl]terephthalic acid
CID 141067954
2-hydroxy-5-(10-methylundecyl)benzoic acid
CID 22256247
5-[1-[4-[2-(4-butylphenyl)ethynyl]phenyl]pentoxy]-2-carboxyphenolate;methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]azanium
CID 160690259
3,6-bis[2-(4-propylphenyl)ethynyl]pyridazine
CID 19985175
5-[1-[4-[2-(4-butylphenyl)ethynyl]phenyl]pentoxy]-2-hydroxybenzoic acid
CID 67170884

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-6-[2-[4-(4-methylpentyl)phenyl]ethynyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-ethyl-6-[2-[4-(4-methylpentyl)phenyl]ethynyl]pyridine-3-carboxylic acid (CID 67742911) is 2-ethyl-6-[2-[4-(4-methylpentyl)phenyl]ethynyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-ethyl-6-[2-[4-(4-methylpentyl)phenyl]ethynyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-ethyl-6-[2-[4-(4-methylpentyl)phenyl]ethynyl]pyridine-3-carboxylic acid is CCc1nc(C#Cc2ccc(CCCC(C)C)cc2)ccc1C(=O)O.
What is the InChIKey of 2-ethyl-6-[2-[4-(4-methylpentyl)phenyl]ethynyl]pyridine-3-carboxylic acid?
The InChIKey is KUPDLUOOBDZOON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO2/c1-4-21-20(22(24)25)15-14-19(23-21)13-12-18-10-8-17(9-11-18)7-5-6-16(2)3/h8-11,14-16H,4-7H2,1-3H3,(H,24,25).
What are the key properties of 2-ethyl-6-[2-[4-(4-methylpentyl)phenyl]ethynyl]pyridine-3-carboxylic acid?
2-ethyl-6-[2-[4-(4-methylpentyl)phenyl]ethynyl]pyridine-3-carboxylic acid has a molecular weight of 335.45 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-6-[2-[4-(4-methylpentyl)phenyl]ethynyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 67742911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).