5-[11-[2-(4-ethenyl-1,4-difluorocyclohexyl)ethyl]-5-methyl-3-(2,4,5-trimethylfuran-3-yl)-9-bicyclo[6.5.0]trideca-1(8),2,4,9-tetraenyl]pyridine-2-carboxylic acid

C37H43F2NO3 — CID 123337111

IUPAC5-[11-[2-(4-ethenyl-1,4-difluorocyclohexyl)ethyl]-5-methyl-3-(2,4,5-trimethylfuran-3-yl)-9-bicyclo[6.5.0]trideca-1(8),2,4,9-tetraenyl]pyridine-2-carboxylic acid
SMILESC=CC1(F)CCC(F)(CCC2C=C(c3ccc(C(=O)O)nc3)C3=C(C=C(c4c(C)oc(C)c4C)C=C(C)CC3)CC2)CC1
InChIInChI=1S/C37H43F2NO3/c1-6-36(38)15-17-37(39,18-16-36)14-13-27-8-9-28-21-30(34-24(3)25(4)43-26(34)5)19-23(2)7-11-31(28)32(20-27)29-10-12-33(35(41)42)40-22-29/h6,10,12,19-22,27H,1,7-9,11,13-18H2,2-5H3,(H,41,42)
InChIKeyPKAVVDAYJNWHDD-UHFFFAOYSA-N
MW587.75 g/mol
LogP10.17
Rot. Bonds7

About 5-[11-[2-(4-ethenyl-1,4-difluorocyclohexyl)ethyl]-5-methyl-3-(2,4,5-trimethylfuran-3-yl)-9-bicyclo[6.5.0]trideca-1(8),2,4,9-tetraenyl]pyridine-2-carboxylic acid

5-[11-[2-(4-ethenyl-1,4-difluorocyclohexyl)ethyl]-5-methyl-3-(2,4,5-trimethylfuran-3-yl)-9-bicyclo[6.5.0]trideca-1(8),2,4,9-tetraenyl]pyridine-2-carboxylic acid (PubChem CID 123337111) has the molecular formula C37H43F2NO3 and a molecular weight of 587.75 g/mol. Its IUPAC name is 5-[11-[2-(4-ethenyl-1,4-difluorocyclohexyl)ethyl]-5-methyl-3-(2,4,5-trimethylfuran-3-yl)-9-bicyclo[6.5.0]trideca-1(8),2,4,9-tetraenyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[11-[2-(4-ethenyl-1,4-difluorocyclohexyl)ethyl]-5-methyl-3-(2,4,5-trimethylfuran-3-yl)-9-bicyclo[6.5.0]trideca-1(8),2,4,9-tetraenyl]pyridine-2-carboxylic acid
PubChem CID123337111
Molecular FormulaC37H43F2NO3
Molecular Weight587.75 g/mol
Exact Mass587.32
IUPAC Name5-[11-[2-(4-ethenyl-1,4-difluorocyclohexyl)ethyl]-5-methyl-3-(2,4,5-trimethylfuran-3-yl)-9-bicyclo[6.5.0]trideca-1(8),2,4,9-tetraenyl]pyridine-2-carboxylic acid
SMILESC=CC1(F)CCC(F)(CCC2C=C(c3ccc(C(=O)O)nc3)C3=C(C=C(c4c(C)oc(C)c4C)C=C(C)CC3)CC2)CC1
InChIInChI=1S/C37H43F2NO3/c1-6-36(38)15-17-37(39,18-16-36)14-13-27-8-9-28-21-30(34-24(3)25(4)43-26(34)5)19-23(2)7-11-31(28)32(20-27)29-10-12-33(35(41)42)40-22-29/h6,10,12,19-22,27H,1,7-9,11,13-18H2,2-5H3,(H,41,42)
InChIKeyPKAVVDAYJNWHDD-UHFFFAOYSA-N
XLogP10.17
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.75
LogP ≤ 510.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-[11-[2-(4-ethenyl-1,4-difluorocyclohexyl)ethyl]-5-methyl-3-(2,4,5-trimethylfuran-3-yl)-9-bicyclo[6.5.0]trideca-1(8),2,4,9-tetraenyl]pyridine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[11-[2-(4-ethenyl-1,4-difluorocyclohexyl)ethyl]-5-methyl-3-(2,4,5-trimethylfuran-3-yl)-9-bicyclo[6.5.0]trideca-1(8),2,4,9-tetraenyl]pyridine-2-carboxylic acid?
The IUPAC name of 5-[11-[2-(4-ethenyl-1,4-difluorocyclohexyl)ethyl]-5-methyl-3-(2,4,5-trimethylfuran-3-yl)-9-bicyclo[6.5.0]trideca-1(8),2,4,9-tetraenyl]pyridine-2-carboxylic acid (CID 123337111) is 5-[11-[2-(4-ethenyl-1,4-difluorocyclohexyl)ethyl]-5-methyl-3-(2,4,5-trimethylfuran-3-yl)-9-bicyclo[6.5.0]trideca-1(8),2,4,9-tetraenyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[11-[2-(4-ethenyl-1,4-difluorocyclohexyl)ethyl]-5-methyl-3-(2,4,5-trimethylfuran-3-yl)-9-bicyclo[6.5.0]trideca-1(8),2,4,9-tetraenyl]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[11-[2-(4-ethenyl-1,4-difluorocyclohexyl)ethyl]-5-methyl-3-(2,4,5-trimethylfuran-3-yl)-9-bicyclo[6.5.0]trideca-1(8),2,4,9-tetraenyl]pyridine-2-carboxylic acid is C=CC1(F)CCC(F)(CCC2C=C(c3ccc(C(=O)O)nc3)C3=C(C=C(c4c(C)oc(C)c4C)C=C(C)CC3)CC2)CC1.
What is the InChIKey of 5-[11-[2-(4-ethenyl-1,4-difluorocyclohexyl)ethyl]-5-methyl-3-(2,4,5-trimethylfuran-3-yl)-9-bicyclo[6.5.0]trideca-1(8),2,4,9-tetraenyl]pyridine-2-carboxylic acid?
The InChIKey is PKAVVDAYJNWHDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43F2NO3/c1-6-36(38)15-17-37(39,18-16-36)14-13-27-8-9-28-21-30(34-24(3)25(4)43-26(34)5)19-23(2)7-11-31(28)32(20-27)29-10-12-33(35(41)42)40-22-29/h6,10,12,19-22,27H,1,7-9,11,13-18H2,2-5H3,(H,41,42).
What are the key properties of 5-[11-[2-(4-ethenyl-1,4-difluorocyclohexyl)ethyl]-5-methyl-3-(2,4,5-trimethylfuran-3-yl)-9-bicyclo[6.5.0]trideca-1(8),2,4,9-tetraenyl]pyridine-2-carboxylic acid?
5-[11-[2-(4-ethenyl-1,4-difluorocyclohexyl)ethyl]-5-methyl-3-(2,4,5-trimethylfuran-3-yl)-9-bicyclo[6.5.0]trideca-1(8),2,4,9-tetraenyl]pyridine-2-carboxylic acid has a molecular weight of 587.75 g/mol, XLogP of 10.17, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[11-[2-(4-ethenyl-1,4-difluorocyclohexyl)ethyl]-5-methyl-3-(2,4,5-trimethylfuran-3-yl)-9-bicyclo[6.5.0]trideca-1(8),2,4,9-tetraenyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 123337111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).