1-[2-(7-ethoxy-1,1,1-trifluoroheptan-2-yl)oxycarbonylphenyl]-4-[4-(1-methoxyhexoxy)phenyl]cyclohexa-2,5-diene-1-carboxylic acid

C36H45F3O7 — CID 67832806

IUPAC1-[2-(7-ethoxy-1,1,1-trifluoroheptan-2-yl)oxycarbonylphenyl]-4-[4-(1-methoxyhexoxy)phenyl]cyclohexa-2,5-diene-1-carboxylic acid
SMILESCCCCCC(OC)Oc1ccc(C2C=CC(C(=O)O)(c3ccccc3C(=O)OC(CCCCCOCC)C(F)(F)F)C=C2)cc1
InChIInChI=1S/C36H45F3O7/c1-4-6-8-16-32(43-3)45-28-19-17-26(18-20-28)27-21-23-35(24-22-27,34(41)42)30-14-11-10-13-29(30)33(40)46-31(36(37,38)39)15-9-7-12-25-44-5-2/h10-11,13-14,17-24,27,31-32H,4-9,12,15-16,25H2,1-3H3,(H,41,42)
InChIKeyQMVYPPYWHXVQMD-UHFFFAOYSA-N
MW646.74 g/mol
LogP8.53
Rot. Bonds19

About 1-[2-(7-ethoxy-1,1,1-trifluoroheptan-2-yl)oxycarbonylphenyl]-4-[4-(1-methoxyhexoxy)phenyl]cyclohexa-2,5-diene-1-carboxylic acid

1-[2-(7-ethoxy-1,1,1-trifluoroheptan-2-yl)oxycarbonylphenyl]-4-[4-(1-methoxyhexoxy)phenyl]cyclohexa-2,5-diene-1-carboxylic acid (PubChem CID 67832806) has the molecular formula C36H45F3O7 and a molecular weight of 646.74 g/mol. Its IUPAC name is 1-[2-(7-ethoxy-1,1,1-trifluoroheptan-2-yl)oxycarbonylphenyl]-4-[4-(1-methoxyhexoxy)phenyl]cyclohexa-2,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-(7-ethoxy-1,1,1-trifluoroheptan-2-yl)oxycarbonylphenyl]-4-[4-(1-methoxyhexoxy)phenyl]cyclohexa-2,5-diene-1-carboxylic acid
PubChem CID67832806
Molecular FormulaC36H45F3O7
Molecular Weight646.74 g/mol
Exact Mass646.31
IUPAC Name1-[2-(7-ethoxy-1,1,1-trifluoroheptan-2-yl)oxycarbonylphenyl]-4-[4-(1-methoxyhexoxy)phenyl]cyclohexa-2,5-diene-1-carboxylic acid
SMILESCCCCCC(OC)Oc1ccc(C2C=CC(C(=O)O)(c3ccccc3C(=O)OC(CCCCCOCC)C(F)(F)F)C=C2)cc1
InChIInChI=1S/C36H45F3O7/c1-4-6-8-16-32(43-3)45-28-19-17-26(18-20-28)27-21-23-35(24-22-27,34(41)42)30-14-11-10-13-29(30)33(40)46-31(36(37,38)39)15-9-7-12-25-44-5-2/h10-11,13-14,17-24,27,31-32H,4-9,12,15-16,25H2,1-3H3,(H,41,42)
InChIKeyQMVYPPYWHXVQMD-UHFFFAOYSA-N
XLogP8.53
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.74
LogP ≤ 58.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-(4-nonanoyloxyphenyl)-1-(2-octan-2-yloxycarbonylphenyl)cyclohexa-2,5-diene-1-carboxylic acid
CID 67930145
4-[2-(7-ethoxy-1,1,1-trifluoroheptan-2-yl)oxycarbonylphenyl]-2-fluoro-4-undecanoyloxycyclohexa-2,5-diene-1-carboxylic acid
CID 19365284
1,1,1-trifluorododecan-2-yl benzoate
CID 139882514
[(2R)-7-ethoxy-1,1,1-trifluoroheptan-2-yl] 3-benzoyloxy-2-fluoro-4-octoxybenzoate
CID 139725408
(7-ethoxy-1,1,1-trifluoroheptan-2-yl) 2-fluoro-4-[4-(4-octoxyphenyl)benzoyl]oxybenzoate
CID 18690708
(5-ethoxy-1,1,1-trifluoropentan-2-yl) 4-[4-(4-dodecoxyphenyl)benzoyl]oxy-2-fluorobenzoate
CID 70181196
(5-ethoxy-1,1,1-trifluoropentan-2-yl) 4-[4-(4-decoxyphenyl)benzoyl]oxy-2-fluorobenzoate
CID 70182723
[4-[(2R)-7-ethoxy-1,1,1-trifluoroheptan-2-yl]oxycarbonylphenyl] 4-(4-tridecylphenyl)benzoate
CID 139628848
1-methoxydecoxybenzene
CID 24977925
1,1,1-trifluorodecan-2-yl 4-[2-(4-octoxyphenyl)phenyl]benzoate
CID 139607785
1-(2-octan-2-yloxycarbonylphenyl)-4-(4-octoxyphenyl)cyclohexa-2,4-diene-1-carboxylic acid
CID 67789808
[(2S)-1,1,1-trifluorooctan-2-yl] 4-phenylmethoxybenzoate
CID 14549214

Frequently Asked Questions

What is the IUPAC name of 1-[2-(7-ethoxy-1,1,1-trifluoroheptan-2-yl)oxycarbonylphenyl]-4-[4-(1-methoxyhexoxy)phenyl]cyclohexa-2,5-diene-1-carboxylic acid?
The IUPAC name of 1-[2-(7-ethoxy-1,1,1-trifluoroheptan-2-yl)oxycarbonylphenyl]-4-[4-(1-methoxyhexoxy)phenyl]cyclohexa-2,5-diene-1-carboxylic acid (CID 67832806) is 1-[2-(7-ethoxy-1,1,1-trifluoroheptan-2-yl)oxycarbonylphenyl]-4-[4-(1-methoxyhexoxy)phenyl]cyclohexa-2,5-diene-1-carboxylic acid.
What is the SMILES notation for 1-[2-(7-ethoxy-1,1,1-trifluoroheptan-2-yl)oxycarbonylphenyl]-4-[4-(1-methoxyhexoxy)phenyl]cyclohexa-2,5-diene-1-carboxylic acid?
The canonical SMILES for 1-[2-(7-ethoxy-1,1,1-trifluoroheptan-2-yl)oxycarbonylphenyl]-4-[4-(1-methoxyhexoxy)phenyl]cyclohexa-2,5-diene-1-carboxylic acid is CCCCCC(OC)Oc1ccc(C2C=CC(C(=O)O)(c3ccccc3C(=O)OC(CCCCCOCC)C(F)(F)F)C=C2)cc1.
What is the InChIKey of 1-[2-(7-ethoxy-1,1,1-trifluoroheptan-2-yl)oxycarbonylphenyl]-4-[4-(1-methoxyhexoxy)phenyl]cyclohexa-2,5-diene-1-carboxylic acid?
The InChIKey is QMVYPPYWHXVQMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45F3O7/c1-4-6-8-16-32(43-3)45-28-19-17-26(18-20-28)27-21-23-35(24-22-27,34(41)42)30-14-11-10-13-29(30)33(40)46-31(36(37,38)39)15-9-7-12-25-44-5-2/h10-11,13-14,17-24,27,31-32H,4-9,12,15-16,25H2,1-3H3,(H,41,42).
What are the key properties of 1-[2-(7-ethoxy-1,1,1-trifluoroheptan-2-yl)oxycarbonylphenyl]-4-[4-(1-methoxyhexoxy)phenyl]cyclohexa-2,5-diene-1-carboxylic acid?
1-[2-(7-ethoxy-1,1,1-trifluoroheptan-2-yl)oxycarbonylphenyl]-4-[4-(1-methoxyhexoxy)phenyl]cyclohexa-2,5-diene-1-carboxylic acid has a molecular weight of 646.74 g/mol, XLogP of 8.53, 19 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(7-ethoxy-1,1,1-trifluoroheptan-2-yl)oxycarbonylphenyl]-4-[4-(1-methoxyhexoxy)phenyl]cyclohexa-2,5-diene-1-carboxylic acid is sourced from PubChem (CID 67832806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).