[4-[(E)-but-2-enoxy]-3,5-difluorophenyl] 6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate

C30H42F2O3 — CID 139869482

IUPAC[4-[(E)-but-2-enoxy]-3,5-difluorophenyl] 6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
SMILESC/C=C/COc1c(F)cc(OC(=O)C2CCCC3CC(C4CCC(CCC)CC4)CCC32)cc1F
InChIInChI=1S/C30H42F2O3/c1-3-5-16-34-29-27(31)18-24(19-28(29)32)35-30(33)26-9-6-8-23-17-22(14-15-25(23)26)21-12-10-20(7-4-2)11-13-21/h3,5,18-23,25-26H,4,6-17H2,1-2H3/b5-3+
InChIKeyZNYULPOMWRDRKV-HWKANZROSA-N
MW488.66 g/mol
LogP8.26
Rot. Bonds8

About [4-[(E)-but-2-enoxy]-3,5-difluorophenyl] 6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate

[4-[(E)-but-2-enoxy]-3,5-difluorophenyl] 6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate (PubChem CID 139869482) has the molecular formula C30H42F2O3 and a molecular weight of 488.66 g/mol. Its IUPAC name is [4-[(E)-but-2-enoxy]-3,5-difluorophenyl] 6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate.

Molecular Properties

Compound Name[4-[(E)-but-2-enoxy]-3,5-difluorophenyl] 6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
PubChem CID139869482
Molecular FormulaC30H42F2O3
Molecular Weight488.66 g/mol
Exact Mass488.31
IUPAC Name[4-[(E)-but-2-enoxy]-3,5-difluorophenyl] 6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
SMILESC/C=C/COc1c(F)cc(OC(=O)C2CCCC3CC(C4CCC(CCC)CC4)CCC32)cc1F
InChIInChI=1S/C30H42F2O3/c1-3-5-16-34-29-27(31)18-24(19-28(29)32)35-30(33)26-9-6-8-23-17-22(14-15-25(23)26)21-12-10-20(7-4-2)11-13-21/h3,5,18-23,25-26H,4,6-17H2,1-2H3/b5-3+
InChIKeyZNYULPOMWRDRKV-HWKANZROSA-N
XLogP8.26
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.66
LogP ≤ 58.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [4-[(E)-but-2-enoxy]-3,5-difluorophenyl] 6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate with MolForge

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Related Compounds

[4-[(E)-but-2-enoxy]-3,5-difluorophenyl] 6-(4-butylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
CID 139866578
[4-[(E)-but-2-enoxy]-2-fluorophenyl] 6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
CID 139869006
[3,5-difluoro-4-[(E)-pent-3-enyl]phenyl] 6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
CID 139869693
(3,4,5-trifluorophenyl) 6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
CID 139868362
(3,5-difluoro-4-methoxyphenyl) 6-[4-[(E)-pent-3-enyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
CID 139868199
[4-[(E)-but-2-enoxy]-2-fluorophenyl] 6-[4-[(E)-pent-3-enyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
CID 139870238
[4-(difluoromethoxy)-3,5-difluorophenyl] 6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
CID 139867701
[3-fluoro-4-[(E)-pent-3-enyl]phenyl] 6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
CID 139866194
[4-[(E)-but-2-enoxy]-3,5-difluorophenyl] 4-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate
CID 139870320
(3-fluoro-4-prop-2-enoxyphenyl) 6-(4-butylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
CID 139866890
(4-cyano-3,5-difluorophenyl) 6-(4-hexylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
CID 139867891
(4-cyano-3,5-difluorophenyl) 6-(4-heptylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
CID 139868541

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-but-2-enoxy]-3,5-difluorophenyl] 6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate?
The IUPAC name of [4-[(E)-but-2-enoxy]-3,5-difluorophenyl] 6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate (CID 139869482) is [4-[(E)-but-2-enoxy]-3,5-difluorophenyl] 6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate.
What is the SMILES notation for [4-[(E)-but-2-enoxy]-3,5-difluorophenyl] 6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate?
The canonical SMILES for [4-[(E)-but-2-enoxy]-3,5-difluorophenyl] 6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate is C/C=C/COc1c(F)cc(OC(=O)C2CCCC3CC(C4CCC(CCC)CC4)CCC32)cc1F.
What is the InChIKey of [4-[(E)-but-2-enoxy]-3,5-difluorophenyl] 6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate?
The InChIKey is ZNYULPOMWRDRKV-HWKANZROSA-N. The full InChI is InChI=1S/C30H42F2O3/c1-3-5-16-34-29-27(31)18-24(19-28(29)32)35-30(33)26-9-6-8-23-17-22(14-15-25(23)26)21-12-10-20(7-4-2)11-13-21/h3,5,18-23,25-26H,4,6-17H2,1-2H3/b5-3+.
What are the key properties of [4-[(E)-but-2-enoxy]-3,5-difluorophenyl] 6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate?
[4-[(E)-but-2-enoxy]-3,5-difluorophenyl] 6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate has a molecular weight of 488.66 g/mol, XLogP of 8.26, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-but-2-enoxy]-3,5-difluorophenyl] 6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate is sourced from PubChem (CID 139869482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).