[4-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[2-methyl-4-(prop-2-enoyloxymethoxy)phenyl]acetyl]oxyphenyl]propan-2-yl]phenoxy]-2-oxoethyl]-3-methylphenoxy]methyl prop-2-enoate

C41H34F6O10 — CID 58769298

IUPAC[4-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[2-methyl-4-(prop-2-enoyloxymethoxy)phenyl]acetyl]oxyphenyl]propan-2-yl]phenoxy]-2-oxoethyl]-3-methylphenoxy]methyl prop-2-enoate
SMILESC=CC(=O)OCOc1ccc(CC(=O)Oc2ccc(C(c3ccc(OC(=O)Cc4ccc(OCOC(=O)C=C)cc4C)cc3)(C(F)(F)F)C(F)(F)F)cc2)c(C)c1
InChIInChI=1S/C41H34F6O10/c1-5-35(48)54-23-52-33-13-7-27(25(3)19-33)21-37(50)56-31-15-9-29(10-16-31)39(40(42,43)44,41(45,46)47)30-11-17-32(18-12-30)57-38(51)22-28-8-14-34(20-26(28)4)53-24-55-36(49)6-2/h5-20H,1-2,21-24H2,3-4H3
InChIKeyWPFSAKKPYAOGDO-UHFFFAOYSA-N
MW800.70 g/mol
LogP8.14
Rot. Bonds16

About [4-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[2-methyl-4-(prop-2-enoyloxymethoxy)phenyl]acetyl]oxyphenyl]propan-2-yl]phenoxy]-2-oxoethyl]-3-methylphenoxy]methyl prop-2-enoate

[4-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[2-methyl-4-(prop-2-enoyloxymethoxy)phenyl]acetyl]oxyphenyl]propan-2-yl]phenoxy]-2-oxoethyl]-3-methylphenoxy]methyl prop-2-enoate (PubChem CID 58769298) has the molecular formula C41H34F6O10 and a molecular weight of 800.70 g/mol. Its IUPAC name is [4-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[2-methyl-4-(prop-2-enoyloxymethoxy)phenyl]acetyl]oxyphenyl]propan-2-yl]phenoxy]-2-oxoethyl]-3-methylphenoxy]methyl prop-2-enoate.

Molecular Properties

Compound Name[4-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[2-methyl-4-(prop-2-enoyloxymethoxy)phenyl]acetyl]oxyphenyl]propan-2-yl]phenoxy]-2-oxoethyl]-3-methylphenoxy]methyl prop-2-enoate
PubChem CID58769298
Molecular FormulaC41H34F6O10
Molecular Weight800.70 g/mol
Exact Mass800.21
IUPAC Name[4-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[2-methyl-4-(prop-2-enoyloxymethoxy)phenyl]acetyl]oxyphenyl]propan-2-yl]phenoxy]-2-oxoethyl]-3-methylphenoxy]methyl prop-2-enoate
SMILESC=CC(=O)OCOc1ccc(CC(=O)Oc2ccc(C(c3ccc(OC(=O)Cc4ccc(OCOC(=O)C=C)cc4C)cc3)(C(F)(F)F)C(F)(F)F)cc2)c(C)c1
InChIInChI=1S/C41H34F6O10/c1-5-35(48)54-23-52-33-13-7-27(25(3)19-33)21-37(50)56-31-15-9-29(10-16-31)39(40(42,43)44,41(45,46)47)30-11-17-32(18-12-30)57-38(51)22-28-8-14-34(20-26(28)4)53-24-55-36(49)6-2/h5-20H,1-2,21-24H2,3-4H3
InChIKeyWPFSAKKPYAOGDO-UHFFFAOYSA-N
XLogP8.14
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.70
LogP ≤ 58.14
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'}

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[2-methyl-4-(prop-2-enoyloxymethoxy)phenyl]acetyl]oxyphenyl]propan-2-yl]phenoxy]-2-oxoethyl]-3-methylphenoxy]methyl prop-2-enoate?
The IUPAC name of [4-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[2-methyl-4-(prop-2-enoyloxymethoxy)phenyl]acetyl]oxyphenyl]propan-2-yl]phenoxy]-2-oxoethyl]-3-methylphenoxy]methyl prop-2-enoate (CID 58769298) is [4-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[2-methyl-4-(prop-2-enoyloxymethoxy)phenyl]acetyl]oxyphenyl]propan-2-yl]phenoxy]-2-oxoethyl]-3-methylphenoxy]methyl prop-2-enoate.
What is the SMILES notation for [4-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[2-methyl-4-(prop-2-enoyloxymethoxy)phenyl]acetyl]oxyphenyl]propan-2-yl]phenoxy]-2-oxoethyl]-3-methylphenoxy]methyl prop-2-enoate?
The canonical SMILES for [4-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[2-methyl-4-(prop-2-enoyloxymethoxy)phenyl]acetyl]oxyphenyl]propan-2-yl]phenoxy]-2-oxoethyl]-3-methylphenoxy]methyl prop-2-enoate is C=CC(=O)OCOc1ccc(CC(=O)Oc2ccc(C(c3ccc(OC(=O)Cc4ccc(OCOC(=O)C=C)cc4C)cc3)(C(F)(F)F)C(F)(F)F)cc2)c(C)c1.
What is the InChIKey of [4-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[2-methyl-4-(prop-2-enoyloxymethoxy)phenyl]acetyl]oxyphenyl]propan-2-yl]phenoxy]-2-oxoethyl]-3-methylphenoxy]methyl prop-2-enoate?
The InChIKey is WPFSAKKPYAOGDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H34F6O10/c1-5-35(48)54-23-52-33-13-7-27(25(3)19-33)21-37(50)56-31-15-9-29(10-16-31)39(40(42,43)44,41(45,46)47)30-11-17-32(18-12-30)57-38(51)22-28-8-14-34(20-26(28)4)53-24-55-36(49)6-2/h5-20H,1-2,21-24H2,3-4H3.
What are the key properties of [4-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[2-methyl-4-(prop-2-enoyloxymethoxy)phenyl]acetyl]oxyphenyl]propan-2-yl]phenoxy]-2-oxoethyl]-3-methylphenoxy]methyl prop-2-enoate?
[4-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[2-methyl-4-(prop-2-enoyloxymethoxy)phenyl]acetyl]oxyphenyl]propan-2-yl]phenoxy]-2-oxoethyl]-3-methylphenoxy]methyl prop-2-enoate has a molecular weight of 800.70 g/mol, XLogP of 8.14, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[2-methyl-4-(prop-2-enoyloxymethoxy)phenyl]acetyl]oxyphenyl]propan-2-yl]phenoxy]-2-oxoethyl]-3-methylphenoxy]methyl prop-2-enoate is sourced from PubChem (CID 58769298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).