(3-fluoro-4-prop-2-enoxyphenyl) 6-(4-butylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate

C30H43FO3 — CID 139866890

IUPAC(3-fluoro-4-prop-2-enoxyphenyl) 6-(4-butylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
SMILESC=CCOc1ccc(OC(=O)C2CCCC3CC(C4CCC(CCCC)CC4)CCC32)cc1F
InChIInChI=1S/C30H43FO3/c1-3-5-7-21-10-12-22(13-11-21)23-14-16-26-24(19-23)8-6-9-27(26)30(32)34-25-15-17-29(28(31)20-25)33-18-4-2/h4,15,17,20-24,26-27H,2-3,5-14,16,18-19H2,1H3
InChIKeyBKWVMTSPVGETHT-UHFFFAOYSA-N
MW470.67 g/mol
LogP8.13
Rot. Bonds9

About (3-fluoro-4-prop-2-enoxyphenyl) 6-(4-butylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate

(3-fluoro-4-prop-2-enoxyphenyl) 6-(4-butylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate (PubChem CID 139866890) has the molecular formula C30H43FO3 and a molecular weight of 470.67 g/mol. Its IUPAC name is (3-fluoro-4-prop-2-enoxyphenyl) 6-(4-butylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate.

Molecular Properties

Compound Name(3-fluoro-4-prop-2-enoxyphenyl) 6-(4-butylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
PubChem CID139866890
Molecular FormulaC30H43FO3
Molecular Weight470.67 g/mol
Exact Mass470.32
IUPAC Name(3-fluoro-4-prop-2-enoxyphenyl) 6-(4-butylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
SMILESC=CCOc1ccc(OC(=O)C2CCCC3CC(C4CCC(CCCC)CC4)CCC32)cc1F
InChIInChI=1S/C30H43FO3/c1-3-5-7-21-10-12-22(13-11-21)23-14-16-26-24(19-23)8-6-9-27(26)30(32)34-25-15-17-29(28(31)20-25)33-18-4-2/h4,15,17,20-24,26-27H,2-3,5-14,16,18-19H2,1H3
InChIKeyBKWVMTSPVGETHT-UHFFFAOYSA-N
XLogP8.13
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.67
LogP ≤ 58.13
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 (3-fluoro-4-prop-2-enoxyphenyl) 6-(4-butylcyclohexyl)-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

Related Compounds

(2-fluoro-4-prop-2-enoxyphenyl) 6-(4-butylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
CID 139868310
(2-fluoro-4-prop-2-enoxyphenyl) 6-(4-hexylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
CID 139866280
(3-fluoro-4-methoxyphenyl) 6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
CID 139869232
(2-fluoro-4-prop-2-enoxyphenyl) 6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
CID 139869137
(3-fluoro-4-prop-2-enoxyphenyl) 4-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate
CID 139868375
[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
(2,4-difluorophenyl) 6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
CID 139869664
(4-cyano-3-fluorophenyl) 6-(4-heptylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
CID 139868002
[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
(3,4,5-trifluorophenyl) 6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
CID 139868362
[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

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-prop-2-enoxyphenyl) 6-(4-butylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate?
The IUPAC name of (3-fluoro-4-prop-2-enoxyphenyl) 6-(4-butylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate (CID 139866890) is (3-fluoro-4-prop-2-enoxyphenyl) 6-(4-butylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate.
What is the SMILES notation for (3-fluoro-4-prop-2-enoxyphenyl) 6-(4-butylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate?
The canonical SMILES for (3-fluoro-4-prop-2-enoxyphenyl) 6-(4-butylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate is C=CCOc1ccc(OC(=O)C2CCCC3CC(C4CCC(CCCC)CC4)CCC32)cc1F.
What is the InChIKey of (3-fluoro-4-prop-2-enoxyphenyl) 6-(4-butylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate?
The InChIKey is BKWVMTSPVGETHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43FO3/c1-3-5-7-21-10-12-22(13-11-21)23-14-16-26-24(19-23)8-6-9-27(26)30(32)34-25-15-17-29(28(31)20-25)33-18-4-2/h4,15,17,20-24,26-27H,2-3,5-14,16,18-19H2,1H3.
What are the key properties of (3-fluoro-4-prop-2-enoxyphenyl) 6-(4-butylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate?
(3-fluoro-4-prop-2-enoxyphenyl) 6-(4-butylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate has a molecular weight of 470.67 g/mol, XLogP of 8.13, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-prop-2-enoxyphenyl) 6-(4-butylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate is sourced from PubChem (CID 139866890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).