2-[4-[4-(5-pentyl-2-pyridinyl)phenyl]cyclohexyl]but-2-enoic acid

C26H33NO2 — CID 67643802

IUPAC2-[4-[4-(5-pentyl-2-pyridinyl)phenyl]cyclohexyl]but-2-enoic acid
SMILESCC=C(C(=O)O)C1CCC(c2ccc(-c3ccc(CCCCC)cn3)cc2)CC1
InChIInChI=1S/C26H33NO2/c1-3-5-6-7-19-8-17-25(27-18-19)23-15-11-21(12-16-23)20-9-13-22(14-10-20)24(4-2)26(28)29/h4,8,11-12,15-18,20,22H,3,5-7,9-10,13-14H2,1-2H3,(H,28,29)
InChIKeyDOSNBXCKYXKOHT-UHFFFAOYSA-N
MW391.56 g/mol
LogP6.79
Rot. Bonds8

About 2-[4-[4-(5-pentyl-2-pyridinyl)phenyl]cyclohexyl]but-2-enoic acid

2-[4-[4-(5-pentyl-2-pyridinyl)phenyl]cyclohexyl]but-2-enoic acid (PubChem CID 67643802) has the molecular formula C26H33NO2 and a molecular weight of 391.56 g/mol. Its IUPAC name is 2-[4-[4-(5-pentyl-2-pyridinyl)phenyl]cyclohexyl]but-2-enoic acid.

Molecular Properties

Compound Name2-[4-[4-(5-pentyl-2-pyridinyl)phenyl]cyclohexyl]but-2-enoic acid
PubChem CID67643802
Molecular FormulaC26H33NO2
Molecular Weight391.56 g/mol
Exact Mass391.25
IUPAC Name2-[4-[4-(5-pentyl-2-pyridinyl)phenyl]cyclohexyl]but-2-enoic acid
SMILESCC=C(C(=O)O)C1CCC(c2ccc(-c3ccc(CCCCC)cn3)cc2)CC1
InChIInChI=1S/C26H33NO2/c1-3-5-6-7-19-8-17-25(27-18-19)23-15-11-21(12-16-23)20-9-13-22(14-10-20)24(4-2)26(28)29/h4,8,11-12,15-18,20,22H,3,5-7,9-10,13-14H2,1-2H3,(H,28,29)
InChIKeyDOSNBXCKYXKOHT-UHFFFAOYSA-N
XLogP6.79
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.56
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-hexyl-2-[6-(4-octylphenyl)-3-pyridinyl]pyridine
CID 139839622
5-heptyl-2-(4-octylphenyl)pyridine
CID 19841858
2-(4-hexylphenyl)-5-[2-(4-pentylphenyl)ethyl]pyridine
CID 19841822
5-hexyl-2-[4-[2-(4-hexylphenyl)ethyl]phenyl]pyridine
CID 19841812
[4-(5-octyl-2-pyridinyl)phenyl] 4-propylcyclohexane-1-carboxylate
CID 54344076
5-hexyl-2-[4-[4-[(4-methoxyphenyl)methoxymethyl]cyclohexyl]phenyl]pyridine
CID 19867253
4-(5-nonyl-2-pyridinyl)phenol
CID 135627063
5-heptyl-2-[4-[4-(4-pentylcyclohexyl)butyl]phenyl]pyridine
CID 154424950
5-decyl-2-[4-[4-(4-pentylcyclohexyl)butyl]phenyl]pyridine
CID 154424953
5-hexyl-2-[4-[4-(4-pentylcyclohexyl)butyl]phenyl]pyridine
CID 154424949
3-[6-(4-nonylphenyl)-3-pyridinyl]propanal
CID 19821388
5-(methylsulfanylmethyl)-2-[4-(4-pentylcyclohexyl)phenyl]pyridine
CID 5031623

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(5-pentyl-2-pyridinyl)phenyl]cyclohexyl]but-2-enoic acid?
The IUPAC name of 2-[4-[4-(5-pentyl-2-pyridinyl)phenyl]cyclohexyl]but-2-enoic acid (CID 67643802) is 2-[4-[4-(5-pentyl-2-pyridinyl)phenyl]cyclohexyl]but-2-enoic acid.
What is the SMILES notation for 2-[4-[4-(5-pentyl-2-pyridinyl)phenyl]cyclohexyl]but-2-enoic acid?
The canonical SMILES for 2-[4-[4-(5-pentyl-2-pyridinyl)phenyl]cyclohexyl]but-2-enoic acid is CC=C(C(=O)O)C1CCC(c2ccc(-c3ccc(CCCCC)cn3)cc2)CC1.
What is the InChIKey of 2-[4-[4-(5-pentyl-2-pyridinyl)phenyl]cyclohexyl]but-2-enoic acid?
The InChIKey is DOSNBXCKYXKOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO2/c1-3-5-6-7-19-8-17-25(27-18-19)23-15-11-21(12-16-23)20-9-13-22(14-10-20)24(4-2)26(28)29/h4,8,11-12,15-18,20,22H,3,5-7,9-10,13-14H2,1-2H3,(H,28,29).
What are the key properties of 2-[4-[4-(5-pentyl-2-pyridinyl)phenyl]cyclohexyl]but-2-enoic acid?
2-[4-[4-(5-pentyl-2-pyridinyl)phenyl]cyclohexyl]but-2-enoic acid has a molecular weight of 391.56 g/mol, XLogP of 6.79, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(5-pentyl-2-pyridinyl)phenyl]cyclohexyl]but-2-enoic acid is sourced from PubChem (CID 67643802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).