nonyl 6-[2-[4-(4-butylcyclohexanecarbonyl)oxyphenyl]ethynyl]pyridine-3-carboxylate

C34H45NO4 — CID 101195962

IUPACnonyl 6-[2-[4-(4-butylcyclohexanecarbonyl)oxyphenyl]ethynyl]pyridine-3-carboxylate
SMILESCCCCCCCCCOC(=O)c1ccc(C#Cc2ccc(OC(=O)C3CCC(CCCC)CC3)cc2)nc1
InChIInChI=1S/C34H45NO4/c1-3-5-7-8-9-10-11-25-38-33(36)30-20-22-31(35-26-30)21-15-28-16-23-32(24-17-28)39-34(37)29-18-13-27(14-19-29)12-6-4-2/h16-17,20,22-24,26-27,29H,3-14,18-19,25H2,1-2H3
InChIKeyFNFWJRBTMSVMQU-UHFFFAOYSA-N
MW531.74 g/mol
LogP8.29
Rot. Bonds14

About nonyl 6-[2-[4-(4-butylcyclohexanecarbonyl)oxyphenyl]ethynyl]pyridine-3-carboxylate

nonyl 6-[2-[4-(4-butylcyclohexanecarbonyl)oxyphenyl]ethynyl]pyridine-3-carboxylate (PubChem CID 101195962) has the molecular formula C34H45NO4 and a molecular weight of 531.74 g/mol. Its IUPAC name is nonyl 6-[2-[4-(4-butylcyclohexanecarbonyl)oxyphenyl]ethynyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namenonyl 6-[2-[4-(4-butylcyclohexanecarbonyl)oxyphenyl]ethynyl]pyridine-3-carboxylate
PubChem CID101195962
Molecular FormulaC34H45NO4
Molecular Weight531.74 g/mol
Exact Mass531.33
IUPAC Namenonyl 6-[2-[4-(4-butylcyclohexanecarbonyl)oxyphenyl]ethynyl]pyridine-3-carboxylate
SMILESCCCCCCCCCOC(=O)c1ccc(C#Cc2ccc(OC(=O)C3CCC(CCCC)CC3)cc2)nc1
InChIInChI=1S/C34H45NO4/c1-3-5-7-8-9-10-11-25-38-33(36)30-20-22-31(35-26-30)21-15-28-16-23-32(24-17-28)39-34(37)29-18-13-27(14-19-29)12-6-4-2/h16-17,20,22-24,26-27,29H,3-14,18-19,25H2,1-2H3
InChIKeyFNFWJRBTMSVMQU-UHFFFAOYSA-N
XLogP8.29
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.74
LogP ≤ 58.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

octyl 4-(4-pentylcyclohexanecarbonyl)oxybenzoate
CID 139725405
(4-dodecoxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 58240512
1-O-nonyl 4-O-[8-[4-[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenoxy]carbonylphenoxy]octyl] butanedioate
CID 162775598
[4-[2-(4-but-1-ynylphenyl)ethynyl]phenyl] 4-butylcyclohexane-1-carboxylate
CID 67827345
[4-[2-(2,3,5,6-tetrafluoro-4-hexoxyphenyl)ethynyl]phenyl] 4-pentylcyclohexane-1-carboxylate
CID 100951436
heptyl 4-[3-(4-pentylcyclohexyl)propoxy]benzoate
CID 54434645
8-[4-[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenoxy]carbonylphenoxy]octyl 3,5-ditert-butyl-4-hydroxybenzoate
CID 163298204
[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-butylcyclohexane-1-carboxylate
CID 3093754
[4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]phenyl] 4-hexylcyclohexane-1-carboxylate
CID 59931518
[4-[3-(4-heptylcyclohexyl)propoxy]phenyl] 4-propylcyclohexane-1-carboxylate
CID 54472341
4-O-[6-[6-[6-[6-[6-[4-(4-acetyloxyphenoxy)carbonylphenoxy]hexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexyl] 1-O-[8-[4-[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenoxy]carbonylphenoxy]octyl] butanedioate
CID 164936534
[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenyl] 4-(8-hydroxyoctoxy)benzoate
CID 162775643

Frequently Asked Questions

What is the IUPAC name of nonyl 6-[2-[4-(4-butylcyclohexanecarbonyl)oxyphenyl]ethynyl]pyridine-3-carboxylate?
The IUPAC name of nonyl 6-[2-[4-(4-butylcyclohexanecarbonyl)oxyphenyl]ethynyl]pyridine-3-carboxylate (CID 101195962) is nonyl 6-[2-[4-(4-butylcyclohexanecarbonyl)oxyphenyl]ethynyl]pyridine-3-carboxylate.
What is the SMILES notation for nonyl 6-[2-[4-(4-butylcyclohexanecarbonyl)oxyphenyl]ethynyl]pyridine-3-carboxylate?
The canonical SMILES for nonyl 6-[2-[4-(4-butylcyclohexanecarbonyl)oxyphenyl]ethynyl]pyridine-3-carboxylate is CCCCCCCCCOC(=O)c1ccc(C#Cc2ccc(OC(=O)C3CCC(CCCC)CC3)cc2)nc1.
What is the InChIKey of nonyl 6-[2-[4-(4-butylcyclohexanecarbonyl)oxyphenyl]ethynyl]pyridine-3-carboxylate?
The InChIKey is FNFWJRBTMSVMQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45NO4/c1-3-5-7-8-9-10-11-25-38-33(36)30-20-22-31(35-26-30)21-15-28-16-23-32(24-17-28)39-34(37)29-18-13-27(14-19-29)12-6-4-2/h16-17,20,22-24,26-27,29H,3-14,18-19,25H2,1-2H3.
What are the key properties of nonyl 6-[2-[4-(4-butylcyclohexanecarbonyl)oxyphenyl]ethynyl]pyridine-3-carboxylate?
nonyl 6-[2-[4-(4-butylcyclohexanecarbonyl)oxyphenyl]ethynyl]pyridine-3-carboxylate has a molecular weight of 531.74 g/mol, XLogP of 8.29, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl 6-[2-[4-(4-butylcyclohexanecarbonyl)oxyphenyl]ethynyl]pyridine-3-carboxylate is sourced from PubChem (CID 101195962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).