4-O-[4-[2-[4-[2-[4-(1,1-difluoro-2-oxopropyl)phenyl]-2,2-difluoroacetyl]oxyphenyl]propan-2-yl]phenyl] 1-O-[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] benzene-1,4-dicarboxylate

C50H42F4O8 — CID 58543704

IUPAC4-O-[4-[2-[4-[2-[4-(1,1-difluoro-2-oxopropyl)phenyl]-2,2-difluoroacetyl]oxyphenyl]propan-2-yl]phenyl] 1-O-[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] benzene-1,4-dicarboxylate
SMILESCOc1ccc(C(C)(C)c2ccc(OC(=O)c3ccc(C(=O)Oc4ccc(C(C)(C)c5ccc(OC(=O)C(F)(F)c6ccc(C(F)(F)C(C)=O)cc6)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C50H42F4O8/c1-31(55)49(51,52)38-11-13-39(14-12-38)50(53,54)46(58)62-43-29-21-37(22-30-43)48(4,5)36-19-27-42(28-20-36)61-45(57)33-9-7-32(8-10-33)44(56)60-41-25-17-35(18-26-41)47(2,3)34-15-23-40(59-6)24-16-34/h7-30H,1-6H3
InChIKeyZQIFNRYZTFDMEX-UHFFFAOYSA-N
MW846.87 g/mol
LogP11.16
Rot. Bonds14

About 4-O-[4-[2-[4-[2-[4-(1,1-difluoro-2-oxopropyl)phenyl]-2,2-difluoroacetyl]oxyphenyl]propan-2-yl]phenyl] 1-O-[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] benzene-1,4-dicarboxylate

4-O-[4-[2-[4-[2-[4-(1,1-difluoro-2-oxopropyl)phenyl]-2,2-difluoroacetyl]oxyphenyl]propan-2-yl]phenyl] 1-O-[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] benzene-1,4-dicarboxylate (PubChem CID 58543704) has the molecular formula C50H42F4O8 and a molecular weight of 846.87 g/mol. Its IUPAC name is 4-O-[4-[2-[4-[2-[4-(1,1-difluoro-2-oxopropyl)phenyl]-2,2-difluoroacetyl]oxyphenyl]propan-2-yl]phenyl] 1-O-[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-[4-[2-[4-[2-[4-(1,1-difluoro-2-oxopropyl)phenyl]-2,2-difluoroacetyl]oxyphenyl]propan-2-yl]phenyl] 1-O-[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] benzene-1,4-dicarboxylate
PubChem CID58543704
Molecular FormulaC50H42F4O8
Molecular Weight846.87 g/mol
Exact Mass846.28
IUPAC Name4-O-[4-[2-[4-[2-[4-(1,1-difluoro-2-oxopropyl)phenyl]-2,2-difluoroacetyl]oxyphenyl]propan-2-yl]phenyl] 1-O-[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] benzene-1,4-dicarboxylate
SMILESCOc1ccc(C(C)(C)c2ccc(OC(=O)c3ccc(C(=O)Oc4ccc(C(C)(C)c5ccc(OC(=O)C(F)(F)c6ccc(C(F)(F)C(C)=O)cc6)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C50H42F4O8/c1-31(55)49(51,52)38-11-13-39(14-12-38)50(53,54)46(58)62-43-29-21-37(22-30-43)48(4,5)36-19-27-42(28-20-36)61-45(57)33-9-7-32(8-10-33)44(56)60-41-25-17-35(18-26-41)47(2,3)34-15-23-40(59-6)24-16-34/h7-30H,1-6H3
InChIKeyZQIFNRYZTFDMEX-UHFFFAOYSA-N
XLogP11.16
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500846.87
LogP ≤ 511.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-O-[4-[2-[4-[2-[4-(1,1-difluoro-2-oxopropyl)phenyl]-2,2-difluoroacetyl]oxyphenyl]propan-2-yl]phenyl] 1-O-[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] benzene-1,4-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-O-[4-[2-[4-[2-[4-(1,1-difluoro-2-oxopropyl)phenyl]-2,2-difluoroacetyl]oxyphenyl]propan-2-yl]phenyl] 1-O-[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] benzene-1,4-dicarboxylate?
The IUPAC name of 4-O-[4-[2-[4-[2-[4-(1,1-difluoro-2-oxopropyl)phenyl]-2,2-difluoroacetyl]oxyphenyl]propan-2-yl]phenyl] 1-O-[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] benzene-1,4-dicarboxylate (CID 58543704) is 4-O-[4-[2-[4-[2-[4-(1,1-difluoro-2-oxopropyl)phenyl]-2,2-difluoroacetyl]oxyphenyl]propan-2-yl]phenyl] 1-O-[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] benzene-1,4-dicarboxylate.
What is the SMILES notation for 4-O-[4-[2-[4-[2-[4-(1,1-difluoro-2-oxopropyl)phenyl]-2,2-difluoroacetyl]oxyphenyl]propan-2-yl]phenyl] 1-O-[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] benzene-1,4-dicarboxylate?
The canonical SMILES for 4-O-[4-[2-[4-[2-[4-(1,1-difluoro-2-oxopropyl)phenyl]-2,2-difluoroacetyl]oxyphenyl]propan-2-yl]phenyl] 1-O-[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] benzene-1,4-dicarboxylate is COc1ccc(C(C)(C)c2ccc(OC(=O)c3ccc(C(=O)Oc4ccc(C(C)(C)c5ccc(OC(=O)C(F)(F)c6ccc(C(F)(F)C(C)=O)cc6)cc5)cc4)cc3)cc2)cc1.
What is the InChIKey of 4-O-[4-[2-[4-[2-[4-(1,1-difluoro-2-oxopropyl)phenyl]-2,2-difluoroacetyl]oxyphenyl]propan-2-yl]phenyl] 1-O-[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] benzene-1,4-dicarboxylate?
The InChIKey is ZQIFNRYZTFDMEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H42F4O8/c1-31(55)49(51,52)38-11-13-39(14-12-38)50(53,54)46(58)62-43-29-21-37(22-30-43)48(4,5)36-19-27-42(28-20-36)61-45(57)33-9-7-32(8-10-33)44(56)60-41-25-17-35(18-26-41)47(2,3)34-15-23-40(59-6)24-16-34/h7-30H,1-6H3.
What are the key properties of 4-O-[4-[2-[4-[2-[4-(1,1-difluoro-2-oxopropyl)phenyl]-2,2-difluoroacetyl]oxyphenyl]propan-2-yl]phenyl] 1-O-[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] benzene-1,4-dicarboxylate?
4-O-[4-[2-[4-[2-[4-(1,1-difluoro-2-oxopropyl)phenyl]-2,2-difluoroacetyl]oxyphenyl]propan-2-yl]phenyl] 1-O-[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] benzene-1,4-dicarboxylate has a molecular weight of 846.87 g/mol, XLogP of 11.16, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[4-[2-[4-[2-[4-(1,1-difluoro-2-oxopropyl)phenyl]-2,2-difluoroacetyl]oxyphenyl]propan-2-yl]phenyl] 1-O-[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] benzene-1,4-dicarboxylate is sourced from PubChem (CID 58543704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).