1-[2-[[5-[2-(3,4-difluorophenoxy)acetyl]-4-[[5-[2-(2,4-difluorophenoxy)acetyl]-2,4-dihydroxyphenyl]methoxy]-2-hydroxyphenyl]methoxy]-4-hydroxy-5-methylphenyl]-2-(4-propan-2-ylphenoxy)ethanone

C48H40F4O12 — CID 123936828

IUPAC1-[2-[[5-[2-(3,4-difluorophenoxy)acetyl]-4-[[5-[2-(2,4-difluorophenoxy)acetyl]-2,4-dihydroxyphenyl]methoxy]-2-hydroxyphenyl]methoxy]-4-hydroxy-5-methylphenyl]-2-(4-propan-2-ylphenoxy)ethanone
SMILESCc1cc(C(=O)COc2ccc(C(C)C)cc2)c(OCc2cc(C(=O)COc3ccc(F)c(F)c3)c(OCc3cc(C(=O)COc4ccc(F)cc4F)c(O)cc3O)cc2O)cc1O
InChIInChI=1S/C48H40F4O12/c1-25(2)27-4-7-31(8-5-27)60-22-44(58)34-12-26(3)39(53)18-47(34)62-21-29-14-35(45(59)23-61-32-9-10-36(50)37(51)16-32)48(19-41(29)55)63-20-28-13-33(42(56)17-40(28)54)43(57)24-64-46-11-6-30(49)15-38(46)52/h4-19,25,53-56H,20-24H2,1-3H3
InChIKeyBGBRSYDDARSGJH-UHFFFAOYSA-N
MW884.83 g/mol
LogP9.44
Rot. Bonds19

About 1-[2-[[5-[2-(3,4-difluorophenoxy)acetyl]-4-[[5-[2-(2,4-difluorophenoxy)acetyl]-2,4-dihydroxyphenyl]methoxy]-2-hydroxyphenyl]methoxy]-4-hydroxy-5-methylphenyl]-2-(4-propan-2-ylphenoxy)ethanone

1-[2-[[5-[2-(3,4-difluorophenoxy)acetyl]-4-[[5-[2-(2,4-difluorophenoxy)acetyl]-2,4-dihydroxyphenyl]methoxy]-2-hydroxyphenyl]methoxy]-4-hydroxy-5-methylphenyl]-2-(4-propan-2-ylphenoxy)ethanone (PubChem CID 123936828) has the molecular formula C48H40F4O12 and a molecular weight of 884.83 g/mol. Its IUPAC name is 1-[2-[[5-[2-(3,4-difluorophenoxy)acetyl]-4-[[5-[2-(2,4-difluorophenoxy)acetyl]-2,4-dihydroxyphenyl]methoxy]-2-hydroxyphenyl]methoxy]-4-hydroxy-5-methylphenyl]-2-(4-propan-2-ylphenoxy)ethanone.

Molecular Properties

Compound Name1-[2-[[5-[2-(3,4-difluorophenoxy)acetyl]-4-[[5-[2-(2,4-difluorophenoxy)acetyl]-2,4-dihydroxyphenyl]methoxy]-2-hydroxyphenyl]methoxy]-4-hydroxy-5-methylphenyl]-2-(4-propan-2-ylphenoxy)ethanone
PubChem CID123936828
Molecular FormulaC48H40F4O12
Molecular Weight884.83 g/mol
Exact Mass884.25
IUPAC Name1-[2-[[5-[2-(3,4-difluorophenoxy)acetyl]-4-[[5-[2-(2,4-difluorophenoxy)acetyl]-2,4-dihydroxyphenyl]methoxy]-2-hydroxyphenyl]methoxy]-4-hydroxy-5-methylphenyl]-2-(4-propan-2-ylphenoxy)ethanone
SMILESCc1cc(C(=O)COc2ccc(C(C)C)cc2)c(OCc2cc(C(=O)COc3ccc(F)c(F)c3)c(OCc3cc(C(=O)COc4ccc(F)cc4F)c(O)cc3O)cc2O)cc1O
InChIInChI=1S/C48H40F4O12/c1-25(2)27-4-7-31(8-5-27)60-22-44(58)34-12-26(3)39(53)18-47(34)62-21-29-14-35(45(59)23-61-32-9-10-36(50)37(51)16-32)48(19-41(29)55)63-20-28-13-33(42(56)17-40(28)54)43(57)24-64-46-11-6-30(49)15-38(46)52/h4-19,25,53-56H,20-24H2,1-3H3
InChIKeyBGBRSYDDARSGJH-UHFFFAOYSA-N
XLogP9.44
TPSA178.28 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500884.83
LogP ≤ 59.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 1-[2-[[5-[2-(3,4-difluorophenoxy)acetyl]-4-[[5-[2-(2,4-difluorophenoxy)acetyl]-2,4-dihydroxyphenyl]methoxy]-2-hydroxyphenyl]methoxy]-4-hydroxy-5-methylphenyl]-2-(4-propan-2-ylphenoxy)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[5-[2-(3,4-difluorophenoxy)acetyl]-4-[[5-[2-(2,4-difluorophenoxy)acetyl]-2,4-dihydroxyphenyl]methoxy]-2-hydroxyphenyl]methoxy]-4-hydroxy-5-methylphenyl]-2-(4-propan-2-ylphenoxy)ethanone?
The IUPAC name of 1-[2-[[5-[2-(3,4-difluorophenoxy)acetyl]-4-[[5-[2-(2,4-difluorophenoxy)acetyl]-2,4-dihydroxyphenyl]methoxy]-2-hydroxyphenyl]methoxy]-4-hydroxy-5-methylphenyl]-2-(4-propan-2-ylphenoxy)ethanone (CID 123936828) is 1-[2-[[5-[2-(3,4-difluorophenoxy)acetyl]-4-[[5-[2-(2,4-difluorophenoxy)acetyl]-2,4-dihydroxyphenyl]methoxy]-2-hydroxyphenyl]methoxy]-4-hydroxy-5-methylphenyl]-2-(4-propan-2-ylphenoxy)ethanone.
What is the SMILES notation for 1-[2-[[5-[2-(3,4-difluorophenoxy)acetyl]-4-[[5-[2-(2,4-difluorophenoxy)acetyl]-2,4-dihydroxyphenyl]methoxy]-2-hydroxyphenyl]methoxy]-4-hydroxy-5-methylphenyl]-2-(4-propan-2-ylphenoxy)ethanone?
The canonical SMILES for 1-[2-[[5-[2-(3,4-difluorophenoxy)acetyl]-4-[[5-[2-(2,4-difluorophenoxy)acetyl]-2,4-dihydroxyphenyl]methoxy]-2-hydroxyphenyl]methoxy]-4-hydroxy-5-methylphenyl]-2-(4-propan-2-ylphenoxy)ethanone is Cc1cc(C(=O)COc2ccc(C(C)C)cc2)c(OCc2cc(C(=O)COc3ccc(F)c(F)c3)c(OCc3cc(C(=O)COc4ccc(F)cc4F)c(O)cc3O)cc2O)cc1O.
What is the InChIKey of 1-[2-[[5-[2-(3,4-difluorophenoxy)acetyl]-4-[[5-[2-(2,4-difluorophenoxy)acetyl]-2,4-dihydroxyphenyl]methoxy]-2-hydroxyphenyl]methoxy]-4-hydroxy-5-methylphenyl]-2-(4-propan-2-ylphenoxy)ethanone?
The InChIKey is BGBRSYDDARSGJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H40F4O12/c1-25(2)27-4-7-31(8-5-27)60-22-44(58)34-12-26(3)39(53)18-47(34)62-21-29-14-35(45(59)23-61-32-9-10-36(50)37(51)16-32)48(19-41(29)55)63-20-28-13-33(42(56)17-40(28)54)43(57)24-64-46-11-6-30(49)15-38(46)52/h4-19,25,53-56H,20-24H2,1-3H3.
What are the key properties of 1-[2-[[5-[2-(3,4-difluorophenoxy)acetyl]-4-[[5-[2-(2,4-difluorophenoxy)acetyl]-2,4-dihydroxyphenyl]methoxy]-2-hydroxyphenyl]methoxy]-4-hydroxy-5-methylphenyl]-2-(4-propan-2-ylphenoxy)ethanone?
1-[2-[[5-[2-(3,4-difluorophenoxy)acetyl]-4-[[5-[2-(2,4-difluorophenoxy)acetyl]-2,4-dihydroxyphenyl]methoxy]-2-hydroxyphenyl]methoxy]-4-hydroxy-5-methylphenyl]-2-(4-propan-2-ylphenoxy)ethanone has a molecular weight of 884.83 g/mol, XLogP of 9.44, 19 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[5-[2-(3,4-difluorophenoxy)acetyl]-4-[[5-[2-(2,4-difluorophenoxy)acetyl]-2,4-dihydroxyphenyl]methoxy]-2-hydroxyphenyl]methoxy]-4-hydroxy-5-methylphenyl]-2-(4-propan-2-ylphenoxy)ethanone is sourced from PubChem (CID 123936828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).