1-O-[2-[2-acetyl-4-(2,4-difluorophenyl)phenoxy]carbonyl-4-(2,4-difluorophenyl)phenyl] 3-O-[4-(2,4-difluorophenyl)-2-[4-(2,4-difluorophenyl)-2-methoxycarbonylphenoxy]carbonylphenyl] propanedioate

C57H32F8O11 — CID 59168437

IUPAC1-O-[2-[2-acetyl-4-(2,4-difluorophenyl)phenoxy]carbonyl-4-(2,4-difluorophenyl)phenyl] 3-O-[4-(2,4-difluorophenyl)-2-[4-(2,4-difluorophenyl)-2-methoxycarbonylphenoxy]carbonylphenyl] propanedioate
SMILESCOC(=O)c1cc(-c2ccc(F)cc2F)ccc1OC(=O)c1cc(-c2ccc(F)cc2F)ccc1OC(=O)CC(=O)Oc1ccc(-c2ccc(F)cc2F)cc1C(=O)Oc1ccc(-c2ccc(F)cc2F)cc1C(C)=O
InChIInChI=1S/C57H32F8O11/c1-28(66)41-19-29(37-11-7-33(58)23-45(37)62)3-15-49(41)75-56(70)43-21-31(39-13-9-35(60)25-47(39)64)4-16-50(43)73-53(67)27-54(68)74-51-17-5-32(40-14-10-36(61)26-48(40)65)22-44(51)57(71)76-52-18-6-30(20-42(52)55(69)72-2)38-12-8-34(59)24-46(38)63/h3-26H,27H2,1-2H3
InChIKeyDHWFAOFFYNOCMC-UHFFFAOYSA-N
MW1044.86 g/mol
LogP12.80
Rot. Bonds14

About 1-O-[2-[2-acetyl-4-(2,4-difluorophenyl)phenoxy]carbonyl-4-(2,4-difluorophenyl)phenyl] 3-O-[4-(2,4-difluorophenyl)-2-[4-(2,4-difluorophenyl)-2-methoxycarbonylphenoxy]carbonylphenyl] propanedioate

1-O-[2-[2-acetyl-4-(2,4-difluorophenyl)phenoxy]carbonyl-4-(2,4-difluorophenyl)phenyl] 3-O-[4-(2,4-difluorophenyl)-2-[4-(2,4-difluorophenyl)-2-methoxycarbonylphenoxy]carbonylphenyl] propanedioate (PubChem CID 59168437) has the molecular formula C57H32F8O11 and a molecular weight of 1044.86 g/mol. Its IUPAC name is 1-O-[2-[2-acetyl-4-(2,4-difluorophenyl)phenoxy]carbonyl-4-(2,4-difluorophenyl)phenyl] 3-O-[4-(2,4-difluorophenyl)-2-[4-(2,4-difluorophenyl)-2-methoxycarbonylphenoxy]carbonylphenyl] propanedioate.

Molecular Properties

Compound Name1-O-[2-[2-acetyl-4-(2,4-difluorophenyl)phenoxy]carbonyl-4-(2,4-difluorophenyl)phenyl] 3-O-[4-(2,4-difluorophenyl)-2-[4-(2,4-difluorophenyl)-2-methoxycarbonylphenoxy]carbonylphenyl] propanedioate
PubChem CID59168437
Molecular FormulaC57H32F8O11
Molecular Weight1044.86 g/mol
Exact Mass1044.18
IUPAC Name1-O-[2-[2-acetyl-4-(2,4-difluorophenyl)phenoxy]carbonyl-4-(2,4-difluorophenyl)phenyl] 3-O-[4-(2,4-difluorophenyl)-2-[4-(2,4-difluorophenyl)-2-methoxycarbonylphenoxy]carbonylphenyl] propanedioate
SMILESCOC(=O)c1cc(-c2ccc(F)cc2F)ccc1OC(=O)c1cc(-c2ccc(F)cc2F)ccc1OC(=O)CC(=O)Oc1ccc(-c2ccc(F)cc2F)cc1C(=O)Oc1ccc(-c2ccc(F)cc2F)cc1C(C)=O
InChIInChI=1S/C57H32F8O11/c1-28(66)41-19-29(37-11-7-33(58)23-45(37)62)3-15-49(41)75-56(70)43-21-31(39-13-9-35(60)25-47(39)64)4-16-50(43)73-53(67)27-54(68)74-51-17-5-32(40-14-10-36(61)26-48(40)65)22-44(51)57(71)76-52-18-6-30(20-42(52)55(69)72-2)38-12-8-34(59)24-46(38)63/h3-26H,27H2,1-2H3
InChIKeyDHWFAOFFYNOCMC-UHFFFAOYSA-N
XLogP12.80
TPSA148.57 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001044.86
LogP ≤ 512.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 1-O-[2-[2-acetyl-4-(2,4-difluorophenyl)phenoxy]carbonyl-4-(2,4-difluorophenyl)phenyl] 3-O-[4-(2,4-difluorophenyl)-2-[4-(2,4-difluorophenyl)-2-methoxycarbonylphenoxy]carbonylphenyl] propanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O-[2-[2-acetyl-4-(2,4-difluorophenyl)phenoxy]carbonyl-4-(2,4-difluorophenyl)phenyl] 3-O-[4-(2,4-difluorophenyl)-2-[4-(2,4-difluorophenyl)-2-methoxycarbonylphenoxy]carbonylphenyl] propanedioate?
The IUPAC name of 1-O-[2-[2-acetyl-4-(2,4-difluorophenyl)phenoxy]carbonyl-4-(2,4-difluorophenyl)phenyl] 3-O-[4-(2,4-difluorophenyl)-2-[4-(2,4-difluorophenyl)-2-methoxycarbonylphenoxy]carbonylphenyl] propanedioate (CID 59168437) is 1-O-[2-[2-acetyl-4-(2,4-difluorophenyl)phenoxy]carbonyl-4-(2,4-difluorophenyl)phenyl] 3-O-[4-(2,4-difluorophenyl)-2-[4-(2,4-difluorophenyl)-2-methoxycarbonylphenoxy]carbonylphenyl] propanedioate.
What is the SMILES notation for 1-O-[2-[2-acetyl-4-(2,4-difluorophenyl)phenoxy]carbonyl-4-(2,4-difluorophenyl)phenyl] 3-O-[4-(2,4-difluorophenyl)-2-[4-(2,4-difluorophenyl)-2-methoxycarbonylphenoxy]carbonylphenyl] propanedioate?
The canonical SMILES for 1-O-[2-[2-acetyl-4-(2,4-difluorophenyl)phenoxy]carbonyl-4-(2,4-difluorophenyl)phenyl] 3-O-[4-(2,4-difluorophenyl)-2-[4-(2,4-difluorophenyl)-2-methoxycarbonylphenoxy]carbonylphenyl] propanedioate is COC(=O)c1cc(-c2ccc(F)cc2F)ccc1OC(=O)c1cc(-c2ccc(F)cc2F)ccc1OC(=O)CC(=O)Oc1ccc(-c2ccc(F)cc2F)cc1C(=O)Oc1ccc(-c2ccc(F)cc2F)cc1C(C)=O.
What is the InChIKey of 1-O-[2-[2-acetyl-4-(2,4-difluorophenyl)phenoxy]carbonyl-4-(2,4-difluorophenyl)phenyl] 3-O-[4-(2,4-difluorophenyl)-2-[4-(2,4-difluorophenyl)-2-methoxycarbonylphenoxy]carbonylphenyl] propanedioate?
The InChIKey is DHWFAOFFYNOCMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H32F8O11/c1-28(66)41-19-29(37-11-7-33(58)23-45(37)62)3-15-49(41)75-56(70)43-21-31(39-13-9-35(60)25-47(39)64)4-16-50(43)73-53(67)27-54(68)74-51-17-5-32(40-14-10-36(61)26-48(40)65)22-44(51)57(71)76-52-18-6-30(20-42(52)55(69)72-2)38-12-8-34(59)24-46(38)63/h3-26H,27H2,1-2H3.
What are the key properties of 1-O-[2-[2-acetyl-4-(2,4-difluorophenyl)phenoxy]carbonyl-4-(2,4-difluorophenyl)phenyl] 3-O-[4-(2,4-difluorophenyl)-2-[4-(2,4-difluorophenyl)-2-methoxycarbonylphenoxy]carbonylphenyl] propanedioate?
1-O-[2-[2-acetyl-4-(2,4-difluorophenyl)phenoxy]carbonyl-4-(2,4-difluorophenyl)phenyl] 3-O-[4-(2,4-difluorophenyl)-2-[4-(2,4-difluorophenyl)-2-methoxycarbonylphenoxy]carbonylphenyl] propanedioate has a molecular weight of 1044.86 g/mol, XLogP of 12.80, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-[2-acetyl-4-(2,4-difluorophenyl)phenoxy]carbonyl-4-(2,4-difluorophenyl)phenyl] 3-O-[4-(2,4-difluorophenyl)-2-[4-(2,4-difluorophenyl)-2-methoxycarbonylphenoxy]carbonylphenyl] propanedioate is sourced from PubChem (CID 59168437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).