[2,3-difluoro-4-(4-hexoxyphenyl)phenyl] 1,1,1-trifluoroheptan-2-yl carbonate

C26H31F5O4 — CID 88597293

IUPAC[2,3-difluoro-4-(4-hexoxyphenyl)phenyl] 1,1,1-trifluoroheptan-2-yl carbonate
SMILESCCCCCCOc1ccc(-c2ccc(OC(=O)OC(CCCCC)C(F)(F)F)c(F)c2F)cc1
InChIInChI=1S/C26H31F5O4/c1-3-5-7-9-17-33-19-13-11-18(12-14-19)20-15-16-21(24(28)23(20)27)34-25(32)35-22(26(29,30)31)10-8-6-4-2/h11-16,22H,3-10,17H2,1-2H3
InChIKeyLMLWZLUFBKCWHO-UHFFFAOYSA-N
MW502.52 g/mol
LogP8.62
Rot. Bonds13

About [2,3-difluoro-4-(4-hexoxyphenyl)phenyl] 1,1,1-trifluoroheptan-2-yl carbonate

[2,3-difluoro-4-(4-hexoxyphenyl)phenyl] 1,1,1-trifluoroheptan-2-yl carbonate (PubChem CID 88597293) has the molecular formula C26H31F5O4 and a molecular weight of 502.52 g/mol. Its IUPAC name is [2,3-difluoro-4-(4-hexoxyphenyl)phenyl] 1,1,1-trifluoroheptan-2-yl carbonate.

Molecular Properties

Compound Name[2,3-difluoro-4-(4-hexoxyphenyl)phenyl] 1,1,1-trifluoroheptan-2-yl carbonate
PubChem CID88597293
Molecular FormulaC26H31F5O4
Molecular Weight502.52 g/mol
Exact Mass502.21
IUPAC Name[2,3-difluoro-4-(4-hexoxyphenyl)phenyl] 1,1,1-trifluoroheptan-2-yl carbonate
SMILESCCCCCCOc1ccc(-c2ccc(OC(=O)OC(CCCCC)C(F)(F)F)c(F)c2F)cc1
InChIInChI=1S/C26H31F5O4/c1-3-5-7-9-17-33-19-13-11-18(12-14-19)20-15-16-21(24(28)23(20)27)34-25(32)35-22(26(29,30)31)10-8-6-4-2/h11-16,22H,3-10,17H2,1-2H3
InChIKeyLMLWZLUFBKCWHO-UHFFFAOYSA-N
XLogP8.62
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.52
LogP ≤ 58.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-ethoxyphenyl)-2,3-difluorophenyl] 1,1,1-trifluorohexan-2-yl carbonate;[4-(4-ethoxyphenyl)-2,3-difluorophenyl] 1,1,1-trifluoropentan-2-yl carbonate
CID 88597331
[4-(4-ethoxyphenyl)-2,3-difluorophenyl] 1,1,1-trifluoropentan-2-yl carbonate
CID 88597332
1,1,1-trifluorooctan-2-yl 4-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]benzoate
CID 22079632
(4-hexoxyphenyl) 4-(2,3-difluoro-4-pentoxyphenyl)benzoate
CID 19771459
1,1,1-trifluorodecan-2-yl 4-[2-(4-octoxyphenyl)phenyl]benzoate
CID 139607785
[2,3-difluoro-4-(4-octoxyphenyl)phenyl] 2-chloro-3-methylpentanoate
CID 22960043
1-(4-ethoxyphenyl)-2,3-difluoro-4-[4-(4-heptoxyphenyl)phenyl]benzene
CID 19107879
[4-(2,3-difluoro-4-octoxyphenyl)phenyl] 4-[(2S)-2-fluorooctoxy]benzoate
CID 67677840
[(2S)-1,1,1-trifluorodecan-2-yl] 3-methyl-4-[4-(4-octoxyphenyl)benzoyl]oxybenzoate
CID 139601704
1-(4-decoxyphenyl)-2,3-difluoro-4-[4-[(2R)-2-fluorooctoxy]phenyl]benzene
CID 101044437
2,3-difluoro-1-(4-hexoxyphenyl)-4-[4-(trifluoromethoxy)phenyl]benzene
CID 70388550
(2,3-difluoro-4-heptoxyphenyl) 4-(4-octoxyphenyl)benzoate
CID 14495670

Frequently Asked Questions

What is the IUPAC name of [2,3-difluoro-4-(4-hexoxyphenyl)phenyl] 1,1,1-trifluoroheptan-2-yl carbonate?
The IUPAC name of [2,3-difluoro-4-(4-hexoxyphenyl)phenyl] 1,1,1-trifluoroheptan-2-yl carbonate (CID 88597293) is [2,3-difluoro-4-(4-hexoxyphenyl)phenyl] 1,1,1-trifluoroheptan-2-yl carbonate.
What is the SMILES notation for [2,3-difluoro-4-(4-hexoxyphenyl)phenyl] 1,1,1-trifluoroheptan-2-yl carbonate?
The canonical SMILES for [2,3-difluoro-4-(4-hexoxyphenyl)phenyl] 1,1,1-trifluoroheptan-2-yl carbonate is CCCCCCOc1ccc(-c2ccc(OC(=O)OC(CCCCC)C(F)(F)F)c(F)c2F)cc1.
What is the InChIKey of [2,3-difluoro-4-(4-hexoxyphenyl)phenyl] 1,1,1-trifluoroheptan-2-yl carbonate?
The InChIKey is LMLWZLUFBKCWHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F5O4/c1-3-5-7-9-17-33-19-13-11-18(12-14-19)20-15-16-21(24(28)23(20)27)34-25(32)35-22(26(29,30)31)10-8-6-4-2/h11-16,22H,3-10,17H2,1-2H3.
What are the key properties of [2,3-difluoro-4-(4-hexoxyphenyl)phenyl] 1,1,1-trifluoroheptan-2-yl carbonate?
[2,3-difluoro-4-(4-hexoxyphenyl)phenyl] 1,1,1-trifluoroheptan-2-yl carbonate has a molecular weight of 502.52 g/mol, XLogP of 8.62, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-difluoro-4-(4-hexoxyphenyl)phenyl] 1,1,1-trifluoroheptan-2-yl carbonate is sourced from PubChem (CID 88597293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).