(4-but-3-enyl-2,3-difluorophenyl) 6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate

C28H38F2O2 — CID 139869990

IUPAC(4-but-3-enyl-2,3-difluorophenyl) 6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
SMILESC=CCCc1ccc(OC(=O)C2CCCC3CC(C4CCC(C)CC4)CCC32)c(F)c1F
InChIInChI=1S/C28H38F2O2/c1-3-4-6-20-14-16-25(27(30)26(20)29)32-28(31)24-8-5-7-22-17-21(13-15-23(22)24)19-11-9-18(2)10-12-19/h3,14,16,18-19,21-24H,1,4-13,15,17H2,2H3
InChIKeyYBPMYIQRJFWAQQ-UHFFFAOYSA-N
MW444.61 g/mol
LogP7.65
Rot. Bonds6

About (4-but-3-enyl-2,3-difluorophenyl) 6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate

(4-but-3-enyl-2,3-difluorophenyl) 6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate (PubChem CID 139869990) has the molecular formula C28H38F2O2 and a molecular weight of 444.61 g/mol. Its IUPAC name is (4-but-3-enyl-2,3-difluorophenyl) 6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate.

Molecular Properties

Compound Name(4-but-3-enyl-2,3-difluorophenyl) 6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
PubChem CID139869990
Molecular FormulaC28H38F2O2
Molecular Weight444.61 g/mol
Exact Mass444.28
IUPAC Name(4-but-3-enyl-2,3-difluorophenyl) 6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
SMILESC=CCCc1ccc(OC(=O)C2CCCC3CC(C4CCC(C)CC4)CCC32)c(F)c1F
InChIInChI=1S/C28H38F2O2/c1-3-4-6-20-14-16-25(27(30)26(20)29)32-28(31)24-8-5-7-22-17-21(13-15-23(22)24)19-11-9-18(2)10-12-19/h3,14,16,18-19,21-24H,1,4-13,15,17H2,2H3
InChIKeyYBPMYIQRJFWAQQ-UHFFFAOYSA-N
XLogP7.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.61
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4-but-3-enyl-2,3-difluorophenyl) 6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-but-3-enyl-2,3-difluorophenyl) 6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate?
The IUPAC name of (4-but-3-enyl-2,3-difluorophenyl) 6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate (CID 139869990) is (4-but-3-enyl-2,3-difluorophenyl) 6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate.
What is the SMILES notation for (4-but-3-enyl-2,3-difluorophenyl) 6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate?
The canonical SMILES for (4-but-3-enyl-2,3-difluorophenyl) 6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate is C=CCCc1ccc(OC(=O)C2CCCC3CC(C4CCC(C)CC4)CCC32)c(F)c1F.
What is the InChIKey of (4-but-3-enyl-2,3-difluorophenyl) 6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate?
The InChIKey is YBPMYIQRJFWAQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38F2O2/c1-3-4-6-20-14-16-25(27(30)26(20)29)32-28(31)24-8-5-7-22-17-21(13-15-23(22)24)19-11-9-18(2)10-12-19/h3,14,16,18-19,21-24H,1,4-13,15,17H2,2H3.
What are the key properties of (4-but-3-enyl-2,3-difluorophenyl) 6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate?
(4-but-3-enyl-2,3-difluorophenyl) 6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate has a molecular weight of 444.61 g/mol, XLogP of 7.65, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-but-3-enyl-2,3-difluorophenyl) 6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate is sourced from PubChem (CID 139869990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).