5-[2-[4-ethyl-3-(2-methylhexan-2-yl)phenyl]ethynyl]pyridine-2-carboxylic acid

C23H27NO2 — CID 154980185

IUPAC5-[2-[4-ethyl-3-(2-methylhexan-2-yl)phenyl]ethynyl]pyridine-2-carboxylic acid
SMILESCCCCC(C)(C)c1cc(C#Cc2ccc(C(=O)O)nc2)ccc1CC
InChIInChI=1S/C23H27NO2/c1-5-7-14-23(3,4)20-15-17(10-12-19(20)6-2)8-9-18-11-13-21(22(25)26)24-16-18/h10-13,15-16H,5-7,14H2,1-4H3,(H,25,26)
InChIKeyHEMOMPKHWQPQSS-UHFFFAOYSA-N
MW349.47 g/mol
LogP5.21
Rot. Bonds6

About 5-[2-[4-ethyl-3-(2-methylhexan-2-yl)phenyl]ethynyl]pyridine-2-carboxylic acid

5-[2-[4-ethyl-3-(2-methylhexan-2-yl)phenyl]ethynyl]pyridine-2-carboxylic acid (PubChem CID 154980185) has the molecular formula C23H27NO2 and a molecular weight of 349.47 g/mol. Its IUPAC name is 5-[2-[4-ethyl-3-(2-methylhexan-2-yl)phenyl]ethynyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-[4-ethyl-3-(2-methylhexan-2-yl)phenyl]ethynyl]pyridine-2-carboxylic acid
PubChem CID154980185
Molecular FormulaC23H27NO2
Molecular Weight349.47 g/mol
Exact Mass349.20
IUPAC Name5-[2-[4-ethyl-3-(2-methylhexan-2-yl)phenyl]ethynyl]pyridine-2-carboxylic acid
SMILESCCCCC(C)(C)c1cc(C#Cc2ccc(C(=O)O)nc2)ccc1CC
InChIInChI=1S/C23H27NO2/c1-5-7-14-23(3,4)20-15-17(10-12-19(20)6-2)8-9-18-11-13-21(22(25)26)24-16-18/h10-13,15-16H,5-7,14H2,1-4H3,(H,25,26)
InChIKeyHEMOMPKHWQPQSS-UHFFFAOYSA-N
XLogP5.21
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.47
LogP ≤ 55.21
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

5-[2-[4-[2-(6-carboxy-3-pyridinyl)ethynyl]phenyl]ethynyl]pyridine-2-carboxylic acid
CID 132516488
5-[2-(5-chloro-3-pyridinyl)ethynyl]pyridine-2-carboxylic acid
CID 70896540
bis(5-butylpyridine-2-carboxylic acid);copper(1+)
CID 42613105
tris(5-butylpyridine-2-carboxylic acid);iron
CID 91867238
2-[4-[2-(4-ethyl-3-methylphenyl)ethynyl]-2-methylphenyl]acetic acid
CID 20695561
5-[2-(3-fluorophenyl)ethynyl]-N-(3-hydroxy-3-methylbutyl)pyridine-2-carboxamide
CID 72711274
5-(2-methylpentan-2-ylcarbamoyl)pyridine-2-carboxylic acid
CID 113231389
N-butyl-5-(3-hydroxyprop-1-ynyl)-N-methylpyridine-2-carboxamide
CID 55152298
4-[N,5-diethyl-2-methyl-4-(2-methylhexan-2-yl)anilino]-2-fluorobenzoic acid
CID 135158008
4-hydroxy-3-(2-methylpentadecan-2-yl)benzonitrile
CID 91884767
5-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-ynyl]pyridine-2-carboxylic acid
CID 18357898
5-[butyl(methyl)carbamoyl]pyridine-2-carboxylic acid
CID 43414824

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-ethyl-3-(2-methylhexan-2-yl)phenyl]ethynyl]pyridine-2-carboxylic acid?
The IUPAC name of 5-[2-[4-ethyl-3-(2-methylhexan-2-yl)phenyl]ethynyl]pyridine-2-carboxylic acid (CID 154980185) is 5-[2-[4-ethyl-3-(2-methylhexan-2-yl)phenyl]ethynyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[2-[4-ethyl-3-(2-methylhexan-2-yl)phenyl]ethynyl]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[2-[4-ethyl-3-(2-methylhexan-2-yl)phenyl]ethynyl]pyridine-2-carboxylic acid is CCCCC(C)(C)c1cc(C#Cc2ccc(C(=O)O)nc2)ccc1CC.
What is the InChIKey of 5-[2-[4-ethyl-3-(2-methylhexan-2-yl)phenyl]ethynyl]pyridine-2-carboxylic acid?
The InChIKey is HEMOMPKHWQPQSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO2/c1-5-7-14-23(3,4)20-15-17(10-12-19(20)6-2)8-9-18-11-13-21(22(25)26)24-16-18/h10-13,15-16H,5-7,14H2,1-4H3,(H,25,26).
What are the key properties of 5-[2-[4-ethyl-3-(2-methylhexan-2-yl)phenyl]ethynyl]pyridine-2-carboxylic acid?
5-[2-[4-ethyl-3-(2-methylhexan-2-yl)phenyl]ethynyl]pyridine-2-carboxylic acid has a molecular weight of 349.47 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-ethyl-3-(2-methylhexan-2-yl)phenyl]ethynyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 154980185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).