[4-[1,1,1,3,3,3-hexafluoro-2-[4-[3-[2-methyl-4-(prop-2-enoyloxymethoxy)phenyl]propanoyloxy]phenyl]propan-2-yl]phenyl] 2-[2-methyl-4-(prop-2-enoyloxymethoxy)phenyl]propanoate

C43H38F6O10 — CID 58309123

IUPAC[4-[1,1,1,3,3,3-hexafluoro-2-[4-[3-[2-methyl-4-(prop-2-enoyloxymethoxy)phenyl]propanoyloxy]phenyl]propan-2-yl]phenyl] 2-[2-methyl-4-(prop-2-enoyloxymethoxy)phenyl]propanoate
SMILESC=CC(=O)OCOc1ccc(CCC(=O)Oc2ccc(C(c3ccc(OC(=O)C(C)c4ccc(OCOC(=O)C=C)cc4C)cc3)(C(F)(F)F)C(F)(F)F)cc2)c(C)c1
InChIInChI=1S/C43H38F6O10/c1-6-37(50)56-24-54-34-14-8-29(26(3)22-34)9-21-39(52)58-32-15-10-30(11-16-32)41(42(44,45)46,43(47,48)49)31-12-17-33(18-13-31)59-40(53)28(5)36-20-19-35(23-27(36)4)55-25-57-38(51)7-2/h6-8,10-20,22-23,28H,1-2,9,21,24-25H2,3-5H3
InChIKeySQVKENGTHNNJIM-UHFFFAOYSA-N
MW828.75 g/mol
LogP9.09
Rot. Bonds17

About [4-[1,1,1,3,3,3-hexafluoro-2-[4-[3-[2-methyl-4-(prop-2-enoyloxymethoxy)phenyl]propanoyloxy]phenyl]propan-2-yl]phenyl] 2-[2-methyl-4-(prop-2-enoyloxymethoxy)phenyl]propanoate

[4-[1,1,1,3,3,3-hexafluoro-2-[4-[3-[2-methyl-4-(prop-2-enoyloxymethoxy)phenyl]propanoyloxy]phenyl]propan-2-yl]phenyl] 2-[2-methyl-4-(prop-2-enoyloxymethoxy)phenyl]propanoate (PubChem CID 58309123) has the molecular formula C43H38F6O10 and a molecular weight of 828.75 g/mol. Its IUPAC name is [4-[1,1,1,3,3,3-hexafluoro-2-[4-[3-[2-methyl-4-(prop-2-enoyloxymethoxy)phenyl]propanoyloxy]phenyl]propan-2-yl]phenyl] 2-[2-methyl-4-(prop-2-enoyloxymethoxy)phenyl]propanoate.

Molecular Properties

Compound Name[4-[1,1,1,3,3,3-hexafluoro-2-[4-[3-[2-methyl-4-(prop-2-enoyloxymethoxy)phenyl]propanoyloxy]phenyl]propan-2-yl]phenyl] 2-[2-methyl-4-(prop-2-enoyloxymethoxy)phenyl]propanoate
PubChem CID58309123
Molecular FormulaC43H38F6O10
Molecular Weight828.75 g/mol
Exact Mass828.24
IUPAC Name[4-[1,1,1,3,3,3-hexafluoro-2-[4-[3-[2-methyl-4-(prop-2-enoyloxymethoxy)phenyl]propanoyloxy]phenyl]propan-2-yl]phenyl] 2-[2-methyl-4-(prop-2-enoyloxymethoxy)phenyl]propanoate
SMILESC=CC(=O)OCOc1ccc(CCC(=O)Oc2ccc(C(c3ccc(OC(=O)C(C)c4ccc(OCOC(=O)C=C)cc4C)cc3)(C(F)(F)F)C(F)(F)F)cc2)c(C)c1
InChIInChI=1S/C43H38F6O10/c1-6-37(50)56-24-54-34-14-8-29(26(3)22-34)9-21-39(52)58-32-15-10-30(11-16-32)41(42(44,45)46,43(47,48)49)31-12-17-33(18-13-31)59-40(53)28(5)36-20-19-35(23-27(36)4)55-25-57-38(51)7-2/h6-8,10-20,22-23,28H,1-2,9,21,24-25H2,3-5H3
InChIKeySQVKENGTHNNJIM-UHFFFAOYSA-N
XLogP9.09
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.75
LogP ≤ 59.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[1,1,1,3,3,3-hexafluoro-2-[4-[3-[2-methyl-4-(prop-2-enoyloxymethoxy)phenyl]propanoyloxy]phenyl]propan-2-yl]phenyl] 2-[2-methyl-4-(prop-2-enoyloxymethoxy)phenyl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[1,1,1,3,3,3-hexafluoro-2-[4-[3-[2-methyl-4-(prop-2-enoyloxymethoxy)phenyl]propanoyloxy]phenyl]propan-2-yl]phenyl] 2-[2-methyl-4-(prop-2-enoyloxymethoxy)phenyl]propanoate?
The IUPAC name of [4-[1,1,1,3,3,3-hexafluoro-2-[4-[3-[2-methyl-4-(prop-2-enoyloxymethoxy)phenyl]propanoyloxy]phenyl]propan-2-yl]phenyl] 2-[2-methyl-4-(prop-2-enoyloxymethoxy)phenyl]propanoate (CID 58309123) is [4-[1,1,1,3,3,3-hexafluoro-2-[4-[3-[2-methyl-4-(prop-2-enoyloxymethoxy)phenyl]propanoyloxy]phenyl]propan-2-yl]phenyl] 2-[2-methyl-4-(prop-2-enoyloxymethoxy)phenyl]propanoate.
What is the SMILES notation for [4-[1,1,1,3,3,3-hexafluoro-2-[4-[3-[2-methyl-4-(prop-2-enoyloxymethoxy)phenyl]propanoyloxy]phenyl]propan-2-yl]phenyl] 2-[2-methyl-4-(prop-2-enoyloxymethoxy)phenyl]propanoate?
The canonical SMILES for [4-[1,1,1,3,3,3-hexafluoro-2-[4-[3-[2-methyl-4-(prop-2-enoyloxymethoxy)phenyl]propanoyloxy]phenyl]propan-2-yl]phenyl] 2-[2-methyl-4-(prop-2-enoyloxymethoxy)phenyl]propanoate is C=CC(=O)OCOc1ccc(CCC(=O)Oc2ccc(C(c3ccc(OC(=O)C(C)c4ccc(OCOC(=O)C=C)cc4C)cc3)(C(F)(F)F)C(F)(F)F)cc2)c(C)c1.
What is the InChIKey of [4-[1,1,1,3,3,3-hexafluoro-2-[4-[3-[2-methyl-4-(prop-2-enoyloxymethoxy)phenyl]propanoyloxy]phenyl]propan-2-yl]phenyl] 2-[2-methyl-4-(prop-2-enoyloxymethoxy)phenyl]propanoate?
The InChIKey is SQVKENGTHNNJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H38F6O10/c1-6-37(50)56-24-54-34-14-8-29(26(3)22-34)9-21-39(52)58-32-15-10-30(11-16-32)41(42(44,45)46,43(47,48)49)31-12-17-33(18-13-31)59-40(53)28(5)36-20-19-35(23-27(36)4)55-25-57-38(51)7-2/h6-8,10-20,22-23,28H,1-2,9,21,24-25H2,3-5H3.
What are the key properties of [4-[1,1,1,3,3,3-hexafluoro-2-[4-[3-[2-methyl-4-(prop-2-enoyloxymethoxy)phenyl]propanoyloxy]phenyl]propan-2-yl]phenyl] 2-[2-methyl-4-(prop-2-enoyloxymethoxy)phenyl]propanoate?
[4-[1,1,1,3,3,3-hexafluoro-2-[4-[3-[2-methyl-4-(prop-2-enoyloxymethoxy)phenyl]propanoyloxy]phenyl]propan-2-yl]phenyl] 2-[2-methyl-4-(prop-2-enoyloxymethoxy)phenyl]propanoate has a molecular weight of 828.75 g/mol, XLogP of 9.09, 17 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1,1,1,3,3,3-hexafluoro-2-[4-[3-[2-methyl-4-(prop-2-enoyloxymethoxy)phenyl]propanoyloxy]phenyl]propan-2-yl]phenyl] 2-[2-methyl-4-(prop-2-enoyloxymethoxy)phenyl]propanoate is sourced from PubChem (CID 58309123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).