[4-[[5-[difluoro-(4-prop-2-enoyloxyphenyl)methoxy]naphthalen-1-yl]oxy-difluoromethyl]phenyl] prop-2-enoate;ethane

C34H32F4O6 — CID 123693959

IUPAC[4-[[5-[difluoro-(4-prop-2-enoyloxyphenyl)methoxy]naphthalen-1-yl]oxy-difluoromethyl]phenyl] prop-2-enoate;ethane
SMILESC=CC(=O)Oc1ccc(C(F)(F)Oc2cccc3c(OC(F)(F)c4ccc(OC(=O)C=C)cc4)cccc23)cc1.CC.CC
InChIInChI=1S/C30H20F4O6.2C2H6/c1-3-27(35)37-21-15-11-19(12-16-21)29(31,32)39-25-9-5-8-24-23(25)7-6-10-26(24)40-30(33,34)20-13-17-22(18-14-20)38-28(36)4-2;2*1-2/h3-18H,1-2H2;2*1-2H3
InChIKeyCFYDYPWUEQBQSL-UHFFFAOYSA-N
MW612.62 g/mol
LogP9.33
Rot. Bonds10

About [4-[[5-[difluoro-(4-prop-2-enoyloxyphenyl)methoxy]naphthalen-1-yl]oxy-difluoromethyl]phenyl] prop-2-enoate;ethane

[4-[[5-[difluoro-(4-prop-2-enoyloxyphenyl)methoxy]naphthalen-1-yl]oxy-difluoromethyl]phenyl] prop-2-enoate;ethane (PubChem CID 123693959) has the molecular formula C34H32F4O6 and a molecular weight of 612.62 g/mol. Its IUPAC name is [4-[[5-[difluoro-(4-prop-2-enoyloxyphenyl)methoxy]naphthalen-1-yl]oxy-difluoromethyl]phenyl] prop-2-enoate;ethane.

Molecular Properties

Compound Name[4-[[5-[difluoro-(4-prop-2-enoyloxyphenyl)methoxy]naphthalen-1-yl]oxy-difluoromethyl]phenyl] prop-2-enoate;ethane
PubChem CID123693959
Molecular FormulaC34H32F4O6
Molecular Weight612.62 g/mol
Exact Mass612.21
IUPAC Name[4-[[5-[difluoro-(4-prop-2-enoyloxyphenyl)methoxy]naphthalen-1-yl]oxy-difluoromethyl]phenyl] prop-2-enoate;ethane
SMILESC=CC(=O)Oc1ccc(C(F)(F)Oc2cccc3c(OC(F)(F)c4ccc(OC(=O)C=C)cc4)cccc23)cc1.CC.CC
InChIInChI=1S/C30H20F4O6.2C2H6/c1-3-27(35)37-21-15-11-19(12-16-21)29(31,32)39-25-9-5-8-24-23(25)7-6-10-26(24)40-30(33,34)20-13-17-22(18-14-20)38-28(36)4-2;2*1-2/h3-18H,1-2H2;2*1-2H3
InChIKeyCFYDYPWUEQBQSL-UHFFFAOYSA-N
XLogP9.33
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.62
LogP ≤ 59.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[[4-[difluoro-(4-prop-2-enoyloxyphenyl)methoxy]-3-methylphenoxy]-difluoromethyl]phenyl] prop-2-enoate;ethane
CID 123400778
[4-[difluoro-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenoxy]methyl]phenyl] prop-2-enoate
CID 172807411
[4-[[6-[difluoro-[4-(prop-2-enoyloxymethyl)phenyl]methoxy]naphthalen-2-yl]oxy-difluoromethyl]phenyl]methyl prop-2-enoate;ethane
CID 123420618
[2-methoxy-6-[(2-methylpropan-2-yl)oxy]phenyl] prop-2-enoate
CID 166044944
(4-prop-2-enoyloxynaphthalen-1-yl) prop-2-enoate
CID 70427728
phenyl prop-2-enoate;triphenylene
CID 159225619
[5-[(E)-3-prop-2-enoyloxybut-2-en-2-yl]oxynaphthalen-1-yl] prop-2-enoate
CID 118881544
(4-phenylperoxyphenyl) prop-2-enoate
CID 163991970
[4-[[6-[difluoro-[4-(2-methylprop-2-enoyloxy)phenyl]methoxy]naphthalen-2-yl]oxy-difluoromethyl]phenyl] 2-methylprop-2-enoate;ethane
CID 123721968
naphthalen-1-yl prop-2-enoate
CID 10192638
(4-prop-2-enoyloxyphenyl) 3,3-difluorobutanoate
CID 58391865
[4-[2-(2,3,5,6-tetrachloro-4-prop-2-enoyloxyphenyl)propan-2-yl]phenyl] prop-2-enoate
CID 91218564

Frequently Asked Questions

What is the IUPAC name of [4-[[5-[difluoro-(4-prop-2-enoyloxyphenyl)methoxy]naphthalen-1-yl]oxy-difluoromethyl]phenyl] prop-2-enoate;ethane?
The IUPAC name of [4-[[5-[difluoro-(4-prop-2-enoyloxyphenyl)methoxy]naphthalen-1-yl]oxy-difluoromethyl]phenyl] prop-2-enoate;ethane (CID 123693959) is [4-[[5-[difluoro-(4-prop-2-enoyloxyphenyl)methoxy]naphthalen-1-yl]oxy-difluoromethyl]phenyl] prop-2-enoate;ethane.
What is the SMILES notation for [4-[[5-[difluoro-(4-prop-2-enoyloxyphenyl)methoxy]naphthalen-1-yl]oxy-difluoromethyl]phenyl] prop-2-enoate;ethane?
The canonical SMILES for [4-[[5-[difluoro-(4-prop-2-enoyloxyphenyl)methoxy]naphthalen-1-yl]oxy-difluoromethyl]phenyl] prop-2-enoate;ethane is C=CC(=O)Oc1ccc(C(F)(F)Oc2cccc3c(OC(F)(F)c4ccc(OC(=O)C=C)cc4)cccc23)cc1.CC.CC.
What is the InChIKey of [4-[[5-[difluoro-(4-prop-2-enoyloxyphenyl)methoxy]naphthalen-1-yl]oxy-difluoromethyl]phenyl] prop-2-enoate;ethane?
The InChIKey is CFYDYPWUEQBQSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20F4O6.2C2H6/c1-3-27(35)37-21-15-11-19(12-16-21)29(31,32)39-25-9-5-8-24-23(25)7-6-10-26(24)40-30(33,34)20-13-17-22(18-14-20)38-28(36)4-2;2*1-2/h3-18H,1-2H2;2*1-2H3.
What are the key properties of [4-[[5-[difluoro-(4-prop-2-enoyloxyphenyl)methoxy]naphthalen-1-yl]oxy-difluoromethyl]phenyl] prop-2-enoate;ethane?
[4-[[5-[difluoro-(4-prop-2-enoyloxyphenyl)methoxy]naphthalen-1-yl]oxy-difluoromethyl]phenyl] prop-2-enoate;ethane has a molecular weight of 612.62 g/mol, XLogP of 9.33, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-[difluoro-(4-prop-2-enoyloxyphenyl)methoxy]naphthalen-1-yl]oxy-difluoromethyl]phenyl] prop-2-enoate;ethane is sourced from PubChem (CID 123693959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).