bis(4-propylcyclohexyl) pyridine-2,5-dicarboxylate

C25H37NO4 — CID 22310137

IUPACbis(4-propylcyclohexyl) pyridine-2,5-dicarboxylate
SMILESCCCC1CCC(OC(=O)c2ccc(C(=O)OC3CCC(CCC)CC3)nc2)CC1
InChIInChI=1S/C25H37NO4/c1-3-5-18-7-12-21(13-8-18)29-24(27)20-11-16-23(26-17-20)25(28)30-22-14-9-19(6-4-2)10-15-22/h11,16-19,21-22H,3-10,12-15H2,1-2H3
InChIKeyFVEMICAFXBHELB-UHFFFAOYSA-N
MW415.57 g/mol
LogP6.11
Rot. Bonds8

About bis(4-propylcyclohexyl) pyridine-2,5-dicarboxylate

bis(4-propylcyclohexyl) pyridine-2,5-dicarboxylate (PubChem CID 22310137) has the molecular formula C25H37NO4 and a molecular weight of 415.57 g/mol. Its IUPAC name is bis(4-propylcyclohexyl) pyridine-2,5-dicarboxylate.

Molecular Properties

Compound Namebis(4-propylcyclohexyl) pyridine-2,5-dicarboxylate
PubChem CID22310137
Molecular FormulaC25H37NO4
Molecular Weight415.57 g/mol
Exact Mass415.27
IUPAC Namebis(4-propylcyclohexyl) pyridine-2,5-dicarboxylate
SMILESCCCC1CCC(OC(=O)c2ccc(C(=O)OC3CCC(CCC)CC3)nc2)CC1
InChIInChI=1S/C25H37NO4/c1-3-5-18-7-12-21(13-8-18)29-24(27)20-11-16-23(26-17-20)25(28)30-22-14-9-19(6-4-2)10-15-22/h11,16-19,21-22H,3-10,12-15H2,1-2H3
InChIKeyFVEMICAFXBHELB-UHFFFAOYSA-N
XLogP6.11
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.57
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Dipropyl isocinchomeronate
CID 8693
5-(Methoxycarbonyl)pyridine-2-carboxylic acid
CID 314992
trans-3,3,5-Trimethylcyclohexyl nicotinate
CID 10444661
Myristyl Nicotinate
CID 531641
Cribrostatin 3
CID 9926342
2,3-Pyridinedicarboxylic acid, 5-methyl-, 2,3-dimethyl ester
CID 11745869
Dimethyl 2,5-pyridine dicarboxylate
CID 234911
2,3-Dimethyl 2,3-pyridinedicarboxylate
CID 69058
Diethyl 2,5-pyridinedicarboxylate
CID 254728
Nicotinic acid, decyl ester
CID 220405
2-Methyl 2,3-pyridinedicarboxylate
CID 98626
Methyl 6-methylnicotinate
CID 231548

Frequently Asked Questions

What is the IUPAC name of bis(4-propylcyclohexyl) pyridine-2,5-dicarboxylate?
The IUPAC name of bis(4-propylcyclohexyl) pyridine-2,5-dicarboxylate (CID 22310137) is bis(4-propylcyclohexyl) pyridine-2,5-dicarboxylate.
What is the SMILES notation for bis(4-propylcyclohexyl) pyridine-2,5-dicarboxylate?
The canonical SMILES for bis(4-propylcyclohexyl) pyridine-2,5-dicarboxylate is CCCC1CCC(OC(=O)c2ccc(C(=O)OC3CCC(CCC)CC3)nc2)CC1.
What is the InChIKey of bis(4-propylcyclohexyl) pyridine-2,5-dicarboxylate?
The InChIKey is FVEMICAFXBHELB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37NO4/c1-3-5-18-7-12-21(13-8-18)29-24(27)20-11-16-23(26-17-20)25(28)30-22-14-9-19(6-4-2)10-15-22/h11,16-19,21-22H,3-10,12-15H2,1-2H3.
What are the key properties of bis(4-propylcyclohexyl) pyridine-2,5-dicarboxylate?
bis(4-propylcyclohexyl) pyridine-2,5-dicarboxylate has a molecular weight of 415.57 g/mol, XLogP of 6.11, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-propylcyclohexyl) pyridine-2,5-dicarboxylate is sourced from PubChem (CID 22310137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).