[4-[3-oxo-3-(1,1,1-trifluorohexan-2-yloxy)propyl]phenyl] 6-decoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate

C36H49F3O5 — CID 20661134

IUPAC[4-[3-oxo-3-(1,1,1-trifluorohexan-2-yloxy)propyl]phenyl] 6-decoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate
SMILESCCCCCCCCCCOc1ccc2c(c1)CCC(C(=O)Oc1ccc(CCC(=O)OC(CCCC)C(F)(F)F)cc1)C2
InChIInChI=1S/C36H49F3O5/c1-3-5-7-8-9-10-11-12-24-42-32-22-19-28-25-30(18-17-29(28)26-32)35(41)43-31-20-14-27(15-21-31)16-23-34(40)44-33(13-6-4-2)36(37,38)39/h14-15,19-22,26,30,33H,3-13,16-18,23-25H2,1-2H3
InChIKeyOASPSLXRMHIXDJ-UHFFFAOYSA-N
MW618.78 g/mol
LogP9.51
Rot. Bonds19

About [4-[3-oxo-3-(1,1,1-trifluorohexan-2-yloxy)propyl]phenyl] 6-decoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate

[4-[3-oxo-3-(1,1,1-trifluorohexan-2-yloxy)propyl]phenyl] 6-decoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate (PubChem CID 20661134) has the molecular formula C36H49F3O5 and a molecular weight of 618.78 g/mol. Its IUPAC name is [4-[3-oxo-3-(1,1,1-trifluorohexan-2-yloxy)propyl]phenyl] 6-decoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate.

Molecular Properties

Compound Name[4-[3-oxo-3-(1,1,1-trifluorohexan-2-yloxy)propyl]phenyl] 6-decoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate
PubChem CID20661134
Molecular FormulaC36H49F3O5
Molecular Weight618.78 g/mol
Exact Mass618.35
IUPAC Name[4-[3-oxo-3-(1,1,1-trifluorohexan-2-yloxy)propyl]phenyl] 6-decoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate
SMILESCCCCCCCCCCOc1ccc2c(c1)CCC(C(=O)Oc1ccc(CCC(=O)OC(CCCC)C(F)(F)F)cc1)C2
InChIInChI=1S/C36H49F3O5/c1-3-5-7-8-9-10-11-12-24-42-32-22-19-28-25-30(18-17-29(28)26-32)35(41)43-31-20-14-27(15-21-31)16-23-34(40)44-33(13-6-4-2)36(37,38)39/h14-15,19-22,26,30,33H,3-13,16-18,23-25H2,1-2H3
InChIKeyOASPSLXRMHIXDJ-UHFFFAOYSA-N
XLogP9.51
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.78
LogP ≤ 59.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-[3-oxo-3-(1,1,1-trifluorohexan-2-yloxy)propyl]phenyl] 6-decoxy-1,2,3,4-tetrahydronaphthalene-2-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

Flucythrinate
CID 50980
Estradiol Dipropionate
CID 8225
Oleoylestrone
CID 6918373
Estrone acetate
CID 92846
Amg-837
CID 46854655
Acetyl-podocarpic dimer
CID 9830426
(S)-3-Cyclopropyl-3-(3-((2-(5,5-dimethylcyclopent-1-en-1-yl)-2'-fluoro-5'-methoxy-[1,1'-biphenyl]-4-yl)methoxy)phenyl)propanoic acid
CID 57706778
17-Oxo-1,3,5(10)-triene-3,16alpha-diol diacetate
CID 102046
Estradiol, diheptanoate
CID 165688
gamma-CO
CID 139596478
3-(4-((2',6'-Dimethylbiphenyl-3-yl)methoxy)-2-fluorophenyl)propanoic Acid
CID 51350138
Tug-891
CID 57522038

Frequently Asked Questions

What is the IUPAC name of [4-[3-oxo-3-(1,1,1-trifluorohexan-2-yloxy)propyl]phenyl] 6-decoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate?
The IUPAC name of [4-[3-oxo-3-(1,1,1-trifluorohexan-2-yloxy)propyl]phenyl] 6-decoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate (CID 20661134) is [4-[3-oxo-3-(1,1,1-trifluorohexan-2-yloxy)propyl]phenyl] 6-decoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate.
What is the SMILES notation for [4-[3-oxo-3-(1,1,1-trifluorohexan-2-yloxy)propyl]phenyl] 6-decoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate?
The canonical SMILES for [4-[3-oxo-3-(1,1,1-trifluorohexan-2-yloxy)propyl]phenyl] 6-decoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate is CCCCCCCCCCOc1ccc2c(c1)CCC(C(=O)Oc1ccc(CCC(=O)OC(CCCC)C(F)(F)F)cc1)C2.
What is the InChIKey of [4-[3-oxo-3-(1,1,1-trifluorohexan-2-yloxy)propyl]phenyl] 6-decoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate?
The InChIKey is OASPSLXRMHIXDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H49F3O5/c1-3-5-7-8-9-10-11-12-24-42-32-22-19-28-25-30(18-17-29(28)26-32)35(41)43-31-20-14-27(15-21-31)16-23-34(40)44-33(13-6-4-2)36(37,38)39/h14-15,19-22,26,30,33H,3-13,16-18,23-25H2,1-2H3.
What are the key properties of [4-[3-oxo-3-(1,1,1-trifluorohexan-2-yloxy)propyl]phenyl] 6-decoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate?
[4-[3-oxo-3-(1,1,1-trifluorohexan-2-yloxy)propyl]phenyl] 6-decoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate has a molecular weight of 618.78 g/mol, XLogP of 9.51, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-oxo-3-(1,1,1-trifluorohexan-2-yloxy)propyl]phenyl] 6-decoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate is sourced from PubChem (CID 20661134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).