[(2S)-9-ethoxy-1,1,1-trifluoro-3-oxononan-2-yl] 4-phenylmethoxybenzoate

C25H29F3O5 — CID 139713674

IUPAC[(2S)-9-ethoxy-1,1,1-trifluoro-3-oxononan-2-yl] 4-phenylmethoxybenzoate
SMILESCCOCCCCCCC(=O)[C@H](OC(=O)c1ccc(OCc2ccccc2)cc1)C(F)(F)F
InChIInChI=1S/C25H29F3O5/c1-2-31-17-9-4-3-8-12-22(29)23(25(26,27)28)33-24(30)20-13-15-21(16-14-20)32-18-19-10-6-5-7-11-19/h5-7,10-11,13-16,23H,2-4,8-9,12,17-18H2,1H3/t23-/m0/s1
InChIKeyCCLILHJLZRMKOA-QHCPKHFHSA-N
MW466.50 g/mol
LogP5.91
Rot. Bonds14

About [(2S)-9-ethoxy-1,1,1-trifluoro-3-oxononan-2-yl] 4-phenylmethoxybenzoate

[(2S)-9-ethoxy-1,1,1-trifluoro-3-oxononan-2-yl] 4-phenylmethoxybenzoate (PubChem CID 139713674) has the molecular formula C25H29F3O5 and a molecular weight of 466.50 g/mol. Its IUPAC name is [(2S)-9-ethoxy-1,1,1-trifluoro-3-oxononan-2-yl] 4-phenylmethoxybenzoate.

Molecular Properties

Compound Name[(2S)-9-ethoxy-1,1,1-trifluoro-3-oxononan-2-yl] 4-phenylmethoxybenzoate
PubChem CID139713674
Molecular FormulaC25H29F3O5
Molecular Weight466.50 g/mol
Exact Mass466.20
IUPAC Name[(2S)-9-ethoxy-1,1,1-trifluoro-3-oxononan-2-yl] 4-phenylmethoxybenzoate
SMILESCCOCCCCCCC(=O)[C@H](OC(=O)c1ccc(OCc2ccccc2)cc1)C(F)(F)F
InChIInChI=1S/C25H29F3O5/c1-2-31-17-9-4-3-8-12-22(29)23(25(26,27)28)33-24(30)20-13-15-21(16-14-20)32-18-19-10-6-5-7-11-19/h5-7,10-11,13-16,23H,2-4,8-9,12,17-18H2,1H3/t23-/m0/s1
InChIKeyCCLILHJLZRMKOA-QHCPKHFHSA-N
XLogP5.91
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.50
LogP ≤ 55.91
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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Related Compounds

[(2S)-1,1,1-trifluorooctan-2-yl] 4-phenylmethoxybenzoate
CID 14549214
(1,1,1-trifluoro-3-hydroxynonan-2-yl) 4-phenylmethoxybenzoate
CID 139665002
[(2R)-1-butoxypropan-2-yl] 4-phenylmethoxybenzoate
CID 139696533
[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 4-phenylmethoxybenzoate
CID 7222135
[(2R)-octan-2-yl] 4-phenylmethoxybenzoate
CID 139762634
1-hydroxyheptyl 4-phenylmethoxybenzoate
CID 141216856
ethyl 11-(4-phenylmethoxyphenoxy)undecanoate
CID 21259961
7-(4-phenylmethoxyphenoxy)heptanoic acid
CID 66930866
8-(4-phenylmethoxyphenoxy)octanoic acid
CID 67165389
[4-(1,1,1-trifluoro-3-oxo-3-pentoxypropan-2-yl)oxycarbonylphenyl] 4-hexoxybenzoate
CID 22913511
5-(4-phenylmethoxyphenoxy)pentanoic acid
CID 11695119
[1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-phenylmethoxybenzoate
CID 46810938

Frequently Asked Questions

What is the IUPAC name of [(2S)-9-ethoxy-1,1,1-trifluoro-3-oxononan-2-yl] 4-phenylmethoxybenzoate?
The IUPAC name of [(2S)-9-ethoxy-1,1,1-trifluoro-3-oxononan-2-yl] 4-phenylmethoxybenzoate (CID 139713674) is [(2S)-9-ethoxy-1,1,1-trifluoro-3-oxononan-2-yl] 4-phenylmethoxybenzoate.
What is the SMILES notation for [(2S)-9-ethoxy-1,1,1-trifluoro-3-oxononan-2-yl] 4-phenylmethoxybenzoate?
The canonical SMILES for [(2S)-9-ethoxy-1,1,1-trifluoro-3-oxononan-2-yl] 4-phenylmethoxybenzoate is CCOCCCCCCC(=O)[C@H](OC(=O)c1ccc(OCc2ccccc2)cc1)C(F)(F)F.
What is the InChIKey of [(2S)-9-ethoxy-1,1,1-trifluoro-3-oxononan-2-yl] 4-phenylmethoxybenzoate?
The InChIKey is CCLILHJLZRMKOA-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H29F3O5/c1-2-31-17-9-4-3-8-12-22(29)23(25(26,27)28)33-24(30)20-13-15-21(16-14-20)32-18-19-10-6-5-7-11-19/h5-7,10-11,13-16,23H,2-4,8-9,12,17-18H2,1H3/t23-/m0/s1.
What are the key properties of [(2S)-9-ethoxy-1,1,1-trifluoro-3-oxononan-2-yl] 4-phenylmethoxybenzoate?
[(2S)-9-ethoxy-1,1,1-trifluoro-3-oxononan-2-yl] 4-phenylmethoxybenzoate has a molecular weight of 466.50 g/mol, XLogP of 5.91, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-9-ethoxy-1,1,1-trifluoro-3-oxononan-2-yl] 4-phenylmethoxybenzoate is sourced from PubChem (CID 139713674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).