(4-butoxy-2,3-difluorophenyl) 4-pentyl-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate

C24H34F2O3 — CID 89178196

IUPAC(4-butoxy-2,3-difluorophenyl) 4-pentyl-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate
SMILESCCCCCC1CCC2C(C(=O)Oc3ccc(OCCCC)c(F)c3F)CCC12
InChIInChI=1S/C24H34F2O3/c1-3-5-7-8-16-9-10-18-17(16)11-12-19(18)24(27)29-21-14-13-20(22(25)23(21)26)28-15-6-4-2/h13-14,16-19H,3-12,15H2,1-2H3
InChIKeySJIFNBFXSQLGQI-UHFFFAOYSA-N
MW408.53 g/mol
LogP6.68
Rot. Bonds10

About (4-butoxy-2,3-difluorophenyl) 4-pentyl-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate

(4-butoxy-2,3-difluorophenyl) 4-pentyl-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate (PubChem CID 89178196) has the molecular formula C24H34F2O3 and a molecular weight of 408.53 g/mol. Its IUPAC name is (4-butoxy-2,3-difluorophenyl) 4-pentyl-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate.

Molecular Properties

Compound Name(4-butoxy-2,3-difluorophenyl) 4-pentyl-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate
PubChem CID89178196
Molecular FormulaC24H34F2O3
Molecular Weight408.53 g/mol
Exact Mass408.25
IUPAC Name(4-butoxy-2,3-difluorophenyl) 4-pentyl-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate
SMILESCCCCCC1CCC2C(C(=O)Oc3ccc(OCCCC)c(F)c3F)CCC12
InChIInChI=1S/C24H34F2O3/c1-3-5-7-8-16-9-10-18-17(16)11-12-19(18)24(27)29-21-14-13-20(22(25)23(21)26)28-15-6-4-2/h13-14,16-19H,3-12,15H2,1-2H3
InChIKeySJIFNBFXSQLGQI-UHFFFAOYSA-N
XLogP6.68
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.53
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2,3-difluoro-4-heptoxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 19103478
(2,3-difluoro-4-pentoxyphenyl) 4-propylcyclohexane-1-carboxylate
CID 19103489
1-(4-ethoxy-2,3-difluorophenyl)-4-pentyl-1,2,3,3a,4,5,6,6a-octahydropentalene
CID 71001010
1-butyl-4-[(4-ethoxy-2,3-difluorophenoxy)methyl]-1,2,3,3a,4,5,6,6a-octahydropentalene
CID 71001073
1-[4-(2,3-difluoro-4-propoxyphenyl)-2,3-difluorophenyl]-4-pentyl-1,2,3,3a,4,5,6,6a-octahydropentalene
CID 71001177
[4-(4-decylcyclohexanecarbonyl)oxy-2,3-difluorophenyl] 4-decylcyclohexane-1-carboxylate
CID 19792982
[2,3-difluoro-4-(4-nonylcyclohexanecarbonyl)oxyphenyl] 4-nonylcyclohexane-1-carboxylate
CID 19793037
1-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-4-pentyl-1,2,3,3a,4,5,6,6a-octahydropentalene
CID 71001176
1-(2,3-difluoro-4-methoxyphenyl)-4-pentyl-1,2,3,3a,4,5,6,6a-octahydropentalene
CID 71001009
[4-(2,3-difluoro-4-octoxyphenyl)phenyl] 4-hexylcyclohexane-1-carboxylate
CID 19767216
(4-butoxy-2,3-difluorophenyl) 6-[(Z)-2-fluoropent-1-enyl]oxane-3-carboxylate
CID 118316591
(4-ethoxy-2,3-difluorophenyl) 4-butylcyclohexane-1-carboxylate;(4-ethoxy-2,3-difluorophenyl) 4-ethylcyclohexane-1-carboxylate
CID 158417917

Frequently Asked Questions

What is the IUPAC name of (4-butoxy-2,3-difluorophenyl) 4-pentyl-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate?
The IUPAC name of (4-butoxy-2,3-difluorophenyl) 4-pentyl-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate (CID 89178196) is (4-butoxy-2,3-difluorophenyl) 4-pentyl-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate.
What is the SMILES notation for (4-butoxy-2,3-difluorophenyl) 4-pentyl-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate?
The canonical SMILES for (4-butoxy-2,3-difluorophenyl) 4-pentyl-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate is CCCCCC1CCC2C(C(=O)Oc3ccc(OCCCC)c(F)c3F)CCC12.
What is the InChIKey of (4-butoxy-2,3-difluorophenyl) 4-pentyl-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate?
The InChIKey is SJIFNBFXSQLGQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34F2O3/c1-3-5-7-8-16-9-10-18-17(16)11-12-19(18)24(27)29-21-14-13-20(22(25)23(21)26)28-15-6-4-2/h13-14,16-19H,3-12,15H2,1-2H3.
What are the key properties of (4-butoxy-2,3-difluorophenyl) 4-pentyl-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate?
(4-butoxy-2,3-difluorophenyl) 4-pentyl-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate has a molecular weight of 408.53 g/mol, XLogP of 6.68, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butoxy-2,3-difluorophenyl) 4-pentyl-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate is sourced from PubChem (CID 89178196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).