[(2R)-1,1,1-trifluorooctan-2-yl] 4-[3-[(2S)-2-methyloctoxy]-4-phenylbenzoyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate

C41H51F3O5 — CID 56613610

IUPAC[(2R)-1,1,1-trifluorooctan-2-yl] 4-[3-[(2S)-2-methyloctoxy]-4-phenylbenzoyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate
SMILESCCCCCC[C@H](C)COc1cc(C(=O)OC2CC(C(=O)O[C@H](CCCCCC)C(F)(F)F)Cc3ccccc32)ccc1-c1ccccc1
InChIInChI=1S/C41H51F3O5/c1-4-6-8-11-17-29(3)28-47-36-26-32(23-24-35(36)30-18-12-10-13-19-30)39(45)48-37-27-33(25-31-20-15-16-21-34(31)37)40(46)49-38(41(42,43)44)22-14-9-7-5-2/h10,12-13,15-16,18-21,23-24,26,29,33,37-38H,4-9,11,14,17,22,25,27-28H2,1-3H3/t29-,33?,37?,38+/m0/s1
InChIKeyXZSCYQNIRKBVQB-UKCKBLELSA-N
MW680.85 g/mol
LogP11.24
Rot. Bonds18

About [(2R)-1,1,1-trifluorooctan-2-yl] 4-[3-[(2S)-2-methyloctoxy]-4-phenylbenzoyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate

[(2R)-1,1,1-trifluorooctan-2-yl] 4-[3-[(2S)-2-methyloctoxy]-4-phenylbenzoyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate (PubChem CID 56613610) has the molecular formula C41H51F3O5 and a molecular weight of 680.85 g/mol. Its IUPAC name is [(2R)-1,1,1-trifluorooctan-2-yl] 4-[3-[(2S)-2-methyloctoxy]-4-phenylbenzoyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate.

Molecular Properties

Compound Name[(2R)-1,1,1-trifluorooctan-2-yl] 4-[3-[(2S)-2-methyloctoxy]-4-phenylbenzoyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate
PubChem CID56613610
Molecular FormulaC41H51F3O5
Molecular Weight680.85 g/mol
Exact Mass680.37
IUPAC Name[(2R)-1,1,1-trifluorooctan-2-yl] 4-[3-[(2S)-2-methyloctoxy]-4-phenylbenzoyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate
SMILESCCCCCC[C@H](C)COc1cc(C(=O)OC2CC(C(=O)O[C@H](CCCCCC)C(F)(F)F)Cc3ccccc32)ccc1-c1ccccc1
InChIInChI=1S/C41H51F3O5/c1-4-6-8-11-17-29(3)28-47-36-26-32(23-24-35(36)30-18-12-10-13-19-30)39(45)48-37-27-33(25-31-20-15-16-21-34(31)37)40(46)49-38(41(42,43)44)22-14-9-7-5-2/h10,12-13,15-16,18-21,23-24,26,29,33,37-38H,4-9,11,14,17,22,25,27-28H2,1-3H3/t29-,33?,37?,38+/m0/s1
InChIKeyXZSCYQNIRKBVQB-UKCKBLELSA-N
XLogP11.24
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.85
LogP ≤ 511.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1,1,1-trifluorooctan-2-yl] 4-[3-[(2S)-2-methyloctoxy]-4-phenylbenzoyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate?
The IUPAC name of [(2R)-1,1,1-trifluorooctan-2-yl] 4-[3-[(2S)-2-methyloctoxy]-4-phenylbenzoyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate (CID 56613610) is [(2R)-1,1,1-trifluorooctan-2-yl] 4-[3-[(2S)-2-methyloctoxy]-4-phenylbenzoyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate.
What is the SMILES notation for [(2R)-1,1,1-trifluorooctan-2-yl] 4-[3-[(2S)-2-methyloctoxy]-4-phenylbenzoyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate?
The canonical SMILES for [(2R)-1,1,1-trifluorooctan-2-yl] 4-[3-[(2S)-2-methyloctoxy]-4-phenylbenzoyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate is CCCCCC[C@H](C)COc1cc(C(=O)OC2CC(C(=O)O[C@H](CCCCCC)C(F)(F)F)Cc3ccccc32)ccc1-c1ccccc1.
What is the InChIKey of [(2R)-1,1,1-trifluorooctan-2-yl] 4-[3-[(2S)-2-methyloctoxy]-4-phenylbenzoyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate?
The InChIKey is XZSCYQNIRKBVQB-UKCKBLELSA-N. The full InChI is InChI=1S/C41H51F3O5/c1-4-6-8-11-17-29(3)28-47-36-26-32(23-24-35(36)30-18-12-10-13-19-30)39(45)48-37-27-33(25-31-20-15-16-21-34(31)37)40(46)49-38(41(42,43)44)22-14-9-7-5-2/h10,12-13,15-16,18-21,23-24,26,29,33,37-38H,4-9,11,14,17,22,25,27-28H2,1-3H3/t29-,33?,37?,38+/m0/s1.
What are the key properties of [(2R)-1,1,1-trifluorooctan-2-yl] 4-[3-[(2S)-2-methyloctoxy]-4-phenylbenzoyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate?
[(2R)-1,1,1-trifluorooctan-2-yl] 4-[3-[(2S)-2-methyloctoxy]-4-phenylbenzoyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate has a molecular weight of 680.85 g/mol, XLogP of 11.24, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1,1,1-trifluorooctan-2-yl] 4-[3-[(2S)-2-methyloctoxy]-4-phenylbenzoyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate is sourced from PubChem (CID 56613610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).