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

C43H38F6O10 — CID 59281874

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] 3-[2-methyl-4-(prop-2-enoyloxymethoxy)phenyl]propanoate
SMILESC=CC(=O)OCOc1ccc(CCC(=O)Oc2ccc(C(c3ccc(OC(=O)CCc4ccc(OCOC(=O)C=C)cc4C)cc3)(C(F)(F)F)C(F)(F)F)cc2)c(C)c1
InChIInChI=1S/C43H38F6O10/c1-5-37(50)56-25-54-35-15-7-29(27(3)23-35)9-21-39(52)58-33-17-11-31(12-18-33)41(42(44,45)46,43(47,48)49)32-13-19-34(20-14-32)59-40(53)22-10-30-8-16-36(24-28(30)4)55-26-57-38(51)6-2/h5-8,11-20,23-24H,1-2,9-10,21-22,25-26H2,3-4H3
InChIKeyXVHHEKDVGKCCOU-UHFFFAOYSA-N
MW828.75 g/mol
LogP8.92
Rot. Bonds18

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] 3-[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] 3-[2-methyl-4-(prop-2-enoyloxymethoxy)phenyl]propanoate (PubChem CID 59281874) 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] 3-[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] 3-[2-methyl-4-(prop-2-enoyloxymethoxy)phenyl]propanoate
PubChem CID59281874
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] 3-[2-methyl-4-(prop-2-enoyloxymethoxy)phenyl]propanoate
SMILESC=CC(=O)OCOc1ccc(CCC(=O)Oc2ccc(C(c3ccc(OC(=O)CCc4ccc(OCOC(=O)C=C)cc4C)cc3)(C(F)(F)F)C(F)(F)F)cc2)c(C)c1
InChIInChI=1S/C43H38F6O10/c1-5-37(50)56-25-54-35-15-7-29(27(3)23-35)9-21-39(52)58-33-17-11-31(12-18-33)41(42(44,45)46,43(47,48)49)32-13-19-34(20-14-32)59-40(53)22-10-30-8-16-36(24-28(30)4)55-26-57-38(51)6-2/h5-8,11-20,23-24H,1-2,9-10,21-22,25-26H2,3-4H3
InChIKeyXVHHEKDVGKCCOU-UHFFFAOYSA-N
XLogP8.92
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.75
LogP ≤ 58.92
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] 3-[2-methyl-4-(prop-2-enoyloxymethoxy)phenyl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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] 3-[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] 3-[2-methyl-4-(prop-2-enoyloxymethoxy)phenyl]propanoate (CID 59281874) 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] 3-[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] 3-[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] 3-[2-methyl-4-(prop-2-enoyloxymethoxy)phenyl]propanoate is C=CC(=O)OCOc1ccc(CCC(=O)Oc2ccc(C(c3ccc(OC(=O)CCc4ccc(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] 3-[2-methyl-4-(prop-2-enoyloxymethoxy)phenyl]propanoate?
The InChIKey is XVHHEKDVGKCCOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H38F6O10/c1-5-37(50)56-25-54-35-15-7-29(27(3)23-35)9-21-39(52)58-33-17-11-31(12-18-33)41(42(44,45)46,43(47,48)49)32-13-19-34(20-14-32)59-40(53)22-10-30-8-16-36(24-28(30)4)55-26-57-38(51)6-2/h5-8,11-20,23-24H,1-2,9-10,21-22,25-26H2,3-4H3.
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] 3-[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] 3-[2-methyl-4-(prop-2-enoyloxymethoxy)phenyl]propanoate has a molecular weight of 828.75 g/mol, XLogP of 8.92, 18 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] 3-[2-methyl-4-(prop-2-enoyloxymethoxy)phenyl]propanoate is sourced from PubChem (CID 59281874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).