2-acetyl-5-formyloxy-4-[4-[4-methoxy-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenoxy]carbonylbenzoic acid

C30H24F6O10 — CID 126486200

IUPAC2-acetyl-5-formyloxy-4-[4-[4-methoxy-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenoxy]carbonylbenzoic acid
SMILESCOc1ccc(-c2ccc(OC(=O)c3cc(C(C)=O)c(C(=O)O)cc3OC=O)c(C(C)(O)C(F)(F)F)c2)cc1C(C)(O)C(F)(F)F
InChIInChI=1S/C30H24F6O10/c1-14(38)17-11-19(24(45-13-37)12-18(17)25(39)40)26(41)46-23-8-6-16(10-21(23)28(3,43)30(34,35)36)15-5-7-22(44-4)20(9-15)27(2,42)29(31,32)33/h5-13,42-43H,1-4H3,(H,39,40)
InChIKeyYSUJOCLIYKCZAQ-UHFFFAOYSA-N
MW658.50 g/mol
LogP5.56
Rot. Bonds10

About 2-acetyl-5-formyloxy-4-[4-[4-methoxy-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenoxy]carbonylbenzoic acid

2-acetyl-5-formyloxy-4-[4-[4-methoxy-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenoxy]carbonylbenzoic acid (PubChem CID 126486200) has the molecular formula C30H24F6O10 and a molecular weight of 658.50 g/mol. Its IUPAC name is 2-acetyl-5-formyloxy-4-[4-[4-methoxy-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenoxy]carbonylbenzoic acid.

Molecular Properties

Compound Name2-acetyl-5-formyloxy-4-[4-[4-methoxy-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenoxy]carbonylbenzoic acid
PubChem CID126486200
Molecular FormulaC30H24F6O10
Molecular Weight658.50 g/mol
Exact Mass658.13
IUPAC Name2-acetyl-5-formyloxy-4-[4-[4-methoxy-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenoxy]carbonylbenzoic acid
SMILESCOc1ccc(-c2ccc(OC(=O)c3cc(C(C)=O)c(C(=O)O)cc3OC=O)c(C(C)(O)C(F)(F)F)c2)cc1C(C)(O)C(F)(F)F
InChIInChI=1S/C30H24F6O10/c1-14(38)17-11-19(24(45-13-37)12-18(17)25(39)40)26(41)46-23-8-6-16(10-21(23)28(3,43)30(34,35)36)15-5-7-22(44-4)20(9-15)27(2,42)29(31,32)33/h5-13,42-43H,1-4H3,(H,39,40)
InChIKeyYSUJOCLIYKCZAQ-UHFFFAOYSA-N
XLogP5.56
TPSA156.66 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.50
LogP ≤ 55.56
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'}

Analyze 2-acetyl-5-formyloxy-4-[4-[4-methoxy-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenoxy]carbonylbenzoic acid with MolForge

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Related Compounds

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WS-5995 B
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2-[4-[4-[[2-[(2-Methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetic acid
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CID 67119206
2-[3-[4-[[3-Hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetic acid
CID 67119337
2-[4-[2,3-Dimethyl-4-(3-methylbutanoyl)phenoxy]butoxy]benzoic acid
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Pestaloficiol L
CID 44254253

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-5-formyloxy-4-[4-[4-methoxy-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenoxy]carbonylbenzoic acid?
The IUPAC name of 2-acetyl-5-formyloxy-4-[4-[4-methoxy-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenoxy]carbonylbenzoic acid (CID 126486200) is 2-acetyl-5-formyloxy-4-[4-[4-methoxy-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenoxy]carbonylbenzoic acid.
What is the SMILES notation for 2-acetyl-5-formyloxy-4-[4-[4-methoxy-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenoxy]carbonylbenzoic acid?
The canonical SMILES for 2-acetyl-5-formyloxy-4-[4-[4-methoxy-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenoxy]carbonylbenzoic acid is COc1ccc(-c2ccc(OC(=O)c3cc(C(C)=O)c(C(=O)O)cc3OC=O)c(C(C)(O)C(F)(F)F)c2)cc1C(C)(O)C(F)(F)F.
What is the InChIKey of 2-acetyl-5-formyloxy-4-[4-[4-methoxy-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenoxy]carbonylbenzoic acid?
The InChIKey is YSUJOCLIYKCZAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F6O10/c1-14(38)17-11-19(24(45-13-37)12-18(17)25(39)40)26(41)46-23-8-6-16(10-21(23)28(3,43)30(34,35)36)15-5-7-22(44-4)20(9-15)27(2,42)29(31,32)33/h5-13,42-43H,1-4H3,(H,39,40).
What are the key properties of 2-acetyl-5-formyloxy-4-[4-[4-methoxy-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenoxy]carbonylbenzoic acid?
2-acetyl-5-formyloxy-4-[4-[4-methoxy-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenoxy]carbonylbenzoic acid has a molecular weight of 658.50 g/mol, XLogP of 5.56, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-5-formyloxy-4-[4-[4-methoxy-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenoxy]carbonylbenzoic acid is sourced from PubChem (CID 126486200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).