2-acetyl-4-[1,1,1,3,3,3-hexafluoro-2-[4-formyloxy-3-[4-[4-methoxy-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenoxy]carbonylphenyl]propan-2-yl]benzoic acid

C39H28F12O10 — CID 126486234

IUPAC2-acetyl-4-[1,1,1,3,3,3-hexafluoro-2-[4-formyloxy-3-[4-[4-methoxy-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenoxy]carbonylphenyl]propan-2-yl]benzoic acid
SMILESCOc1ccc(-c2ccc(OC(=O)c3cc(C(c4ccc(C(=O)O)c(C(C)=O)c4)(C(F)(F)F)C(F)(F)F)ccc3OC=O)c(C(C)(O)C(F)(F)F)c2)cc1C(C)(O)C(F)(F)F
InChIInChI=1S/C39H28F12O10/c1-18(53)24-15-21(7-9-23(24)31(54)55)35(38(46,47)48,39(49,50)51)22-8-12-28(60-17-52)25(16-22)32(56)61-30-11-6-20(14-27(30)34(3,58)37(43,44)45)19-5-10-29(59-4)26(13-19)33(2,57)36(40,41)42/h5-17,57-58H,1-4H3,(H,54,55)
InChIKeyCJQDCBXXOVQHMV-UHFFFAOYSA-N
MW884.62 g/mol
LogP8.97
Rot. Bonds12

About 2-acetyl-4-[1,1,1,3,3,3-hexafluoro-2-[4-formyloxy-3-[4-[4-methoxy-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenoxy]carbonylphenyl]propan-2-yl]benzoic acid

2-acetyl-4-[1,1,1,3,3,3-hexafluoro-2-[4-formyloxy-3-[4-[4-methoxy-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenoxy]carbonylphenyl]propan-2-yl]benzoic acid (PubChem CID 126486234) has the molecular formula C39H28F12O10 and a molecular weight of 884.62 g/mol. Its IUPAC name is 2-acetyl-4-[1,1,1,3,3,3-hexafluoro-2-[4-formyloxy-3-[4-[4-methoxy-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenoxy]carbonylphenyl]propan-2-yl]benzoic acid.

Molecular Properties

Compound Name2-acetyl-4-[1,1,1,3,3,3-hexafluoro-2-[4-formyloxy-3-[4-[4-methoxy-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenoxy]carbonylphenyl]propan-2-yl]benzoic acid
PubChem CID126486234
Molecular FormulaC39H28F12O10
Molecular Weight884.62 g/mol
Exact Mass884.15
IUPAC Name2-acetyl-4-[1,1,1,3,3,3-hexafluoro-2-[4-formyloxy-3-[4-[4-methoxy-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenoxy]carbonylphenyl]propan-2-yl]benzoic acid
SMILESCOc1ccc(-c2ccc(OC(=O)c3cc(C(c4ccc(C(=O)O)c(C(C)=O)c4)(C(F)(F)F)C(F)(F)F)ccc3OC=O)c(C(C)(O)C(F)(F)F)c2)cc1C(C)(O)C(F)(F)F
InChIInChI=1S/C39H28F12O10/c1-18(53)24-15-21(7-9-23(24)31(54)55)35(38(46,47)48,39(49,50)51)22-8-12-28(60-17-52)25(16-22)32(56)61-30-11-6-20(14-27(30)34(3,58)37(43,44)45)19-5-10-29(59-4)26(13-19)33(2,57)36(40,41)42/h5-17,57-58H,1-4H3,(H,54,55)
InChIKeyCJQDCBXXOVQHMV-UHFFFAOYSA-N
XLogP8.97
TPSA156.66 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500884.62
LogP ≤ 58.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-acetyl-4-[1,1,1,3,3,3-hexafluoro-2-[4-formyloxy-3-[4-[4-methoxy-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenoxy]carbonylphenyl]propan-2-yl]benzoic acid?
The IUPAC name of 2-acetyl-4-[1,1,1,3,3,3-hexafluoro-2-[4-formyloxy-3-[4-[4-methoxy-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenoxy]carbonylphenyl]propan-2-yl]benzoic acid (CID 126486234) is 2-acetyl-4-[1,1,1,3,3,3-hexafluoro-2-[4-formyloxy-3-[4-[4-methoxy-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenoxy]carbonylphenyl]propan-2-yl]benzoic acid.
What is the SMILES notation for 2-acetyl-4-[1,1,1,3,3,3-hexafluoro-2-[4-formyloxy-3-[4-[4-methoxy-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenoxy]carbonylphenyl]propan-2-yl]benzoic acid?
The canonical SMILES for 2-acetyl-4-[1,1,1,3,3,3-hexafluoro-2-[4-formyloxy-3-[4-[4-methoxy-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenoxy]carbonylphenyl]propan-2-yl]benzoic acid is COc1ccc(-c2ccc(OC(=O)c3cc(C(c4ccc(C(=O)O)c(C(C)=O)c4)(C(F)(F)F)C(F)(F)F)ccc3OC=O)c(C(C)(O)C(F)(F)F)c2)cc1C(C)(O)C(F)(F)F.
What is the InChIKey of 2-acetyl-4-[1,1,1,3,3,3-hexafluoro-2-[4-formyloxy-3-[4-[4-methoxy-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenoxy]carbonylphenyl]propan-2-yl]benzoic acid?
The InChIKey is CJQDCBXXOVQHMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H28F12O10/c1-18(53)24-15-21(7-9-23(24)31(54)55)35(38(46,47)48,39(49,50)51)22-8-12-28(60-17-52)25(16-22)32(56)61-30-11-6-20(14-27(30)34(3,58)37(43,44)45)19-5-10-29(59-4)26(13-19)33(2,57)36(40,41)42/h5-17,57-58H,1-4H3,(H,54,55).
What are the key properties of 2-acetyl-4-[1,1,1,3,3,3-hexafluoro-2-[4-formyloxy-3-[4-[4-methoxy-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenoxy]carbonylphenyl]propan-2-yl]benzoic acid?
2-acetyl-4-[1,1,1,3,3,3-hexafluoro-2-[4-formyloxy-3-[4-[4-methoxy-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenoxy]carbonylphenyl]propan-2-yl]benzoic acid has a molecular weight of 884.62 g/mol, XLogP of 8.97, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-4-[1,1,1,3,3,3-hexafluoro-2-[4-formyloxy-3-[4-[4-methoxy-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenoxy]carbonylphenyl]propan-2-yl]benzoic acid is sourced from PubChem (CID 126486234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).