[4-[[4-[difluoro-(4-prop-2-enoyloxyphenyl)methoxy]-3-methylphenoxy]-difluoromethyl]phenyl] prop-2-enoate;ethane

C31H32F4O6 — CID 123400778

IUPAC[4-[[4-[difluoro-(4-prop-2-enoyloxyphenyl)methoxy]-3-methylphenoxy]-difluoromethyl]phenyl] prop-2-enoate;ethane
SMILESC=CC(=O)Oc1ccc(C(F)(F)Oc2ccc(OC(F)(F)c3ccc(OC(=O)C=C)cc3)c(C)c2)cc1.CC.CC
InChIInChI=1S/C27H20F4O6.2C2H6/c1-4-24(32)34-20-10-6-18(7-11-20)26(28,29)36-22-14-15-23(17(3)16-22)37-27(30,31)19-8-12-21(13-9-19)35-25(33)5-2;2*1-2/h4-16H,1-2H2,3H3;2*1-2H3
InChIKeyJCALLQIDBMTIMW-UHFFFAOYSA-N
MW576.58 g/mol
LogP8.49
Rot. Bonds10

About [4-[[4-[difluoro-(4-prop-2-enoyloxyphenyl)methoxy]-3-methylphenoxy]-difluoromethyl]phenyl] prop-2-enoate;ethane

[4-[[4-[difluoro-(4-prop-2-enoyloxyphenyl)methoxy]-3-methylphenoxy]-difluoromethyl]phenyl] prop-2-enoate;ethane (PubChem CID 123400778) has the molecular formula C31H32F4O6 and a molecular weight of 576.58 g/mol. Its IUPAC name is [4-[[4-[difluoro-(4-prop-2-enoyloxyphenyl)methoxy]-3-methylphenoxy]-difluoromethyl]phenyl] prop-2-enoate;ethane.

Molecular Properties

Compound Name[4-[[4-[difluoro-(4-prop-2-enoyloxyphenyl)methoxy]-3-methylphenoxy]-difluoromethyl]phenyl] prop-2-enoate;ethane
PubChem CID123400778
Molecular FormulaC31H32F4O6
Molecular Weight576.58 g/mol
Exact Mass576.21
IUPAC Name[4-[[4-[difluoro-(4-prop-2-enoyloxyphenyl)methoxy]-3-methylphenoxy]-difluoromethyl]phenyl] prop-2-enoate;ethane
SMILESC=CC(=O)Oc1ccc(C(F)(F)Oc2ccc(OC(F)(F)c3ccc(OC(=O)C=C)cc3)c(C)c2)cc1.CC.CC
InChIInChI=1S/C27H20F4O6.2C2H6/c1-4-24(32)34-20-10-6-18(7-11-20)26(28,29)36-22-14-15-23(17(3)16-22)37-27(30,31)19-8-12-21(13-9-19)35-25(33)5-2;2*1-2/h4-16H,1-2H2,3H3;2*1-2H3
InChIKeyJCALLQIDBMTIMW-UHFFFAOYSA-N
XLogP8.49
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.58
LogP ≤ 58.49
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-[[5-[difluoro-(4-prop-2-enoyloxyphenyl)methoxy]naphthalen-1-yl]oxy-difluoromethyl]phenyl] prop-2-enoate;ethane
CID 123693959
[4-[[6-[difluoro-[4-(prop-2-enoyloxymethyl)phenyl]methoxy]naphthalen-2-yl]oxy-difluoromethyl]phenyl]methyl prop-2-enoate;ethane
CID 123420618
1-[4-[[4-[difluoro-[4-(3-methyl-2-oxobut-3-enoxy)phenyl]methoxy]-3-methylphenoxy]-difluoromethyl]phenoxy]-3-methylbut-3-en-2-one
CID 58480254
[4-[difluoro-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenoxy]methyl]phenyl] prop-2-enoate
CID 172807411
[4-[[6-[difluoro-[4-(2-methylprop-2-enoyloxy)phenyl]methoxy]naphthalen-2-yl]oxy-difluoromethyl]phenyl] 2-methylprop-2-enoate;ethane
CID 123721968
[4-[[4-[difluoro-[4-(prop-2-enoyloxymethyl)naphthalen-1-yl]methoxy]-3-methylphenoxy]-difluoromethyl]naphthalen-1-yl]methyl prop-2-enoate
CID 58480264
[4-[[4-[difluoro-[4-(2-methylprop-2-enoyloxy)phenyl]methoxy]-3-ethylphenoxy]-difluoromethyl]phenyl] 2-methylprop-2-enoate;ethane
CID 123913573
[2-methyl-4-(2-phenylpropan-2-yl)phenyl] prop-2-enoate
CID 20820433
[4-[bis(2,5-dimethyl-4-prop-2-enoyloxyphenyl)methyl]phenyl] prop-2-enoate
CID 102112166
[4-[difluoro-[4-(prop-2-enoyloxymethyl)phenoxy]methyl]phenyl]methyl 2-methylprop-2-enoate
CID 126680865
[4-[difluoro-[6-(2-methylprop-2-enoyloxymethyl)naphthalen-2-yl]methoxy]phenyl]methyl 2-methylprop-2-enoate;[4-[difluoro-[6-(prop-2-enoyloxymethyl)naphthalen-2-yl]methoxy]phenyl]methyl 2-methylprop-2-enoate;[4-[difluoro-[6-(prop-2-enoyloxymethyl)naphthalen-2-yl]methoxy]phenyl]methyl prop-2-enoate;[6-[difluoro-[4-(prop-2-enoyloxymethyl)phenoxy]methyl]naphthalen-2-yl]methyl 2-methylprop-2-enoate;ethane
CID 158138612
[4-[difluoro-[(7-pentoxy-9H-fluoren-2-yl)oxy]methyl]-2-fluorophenyl] prop-2-enoate
CID 23527506

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[difluoro-(4-prop-2-enoyloxyphenyl)methoxy]-3-methylphenoxy]-difluoromethyl]phenyl] prop-2-enoate;ethane?
The IUPAC name of [4-[[4-[difluoro-(4-prop-2-enoyloxyphenyl)methoxy]-3-methylphenoxy]-difluoromethyl]phenyl] prop-2-enoate;ethane (CID 123400778) is [4-[[4-[difluoro-(4-prop-2-enoyloxyphenyl)methoxy]-3-methylphenoxy]-difluoromethyl]phenyl] prop-2-enoate;ethane.
What is the SMILES notation for [4-[[4-[difluoro-(4-prop-2-enoyloxyphenyl)methoxy]-3-methylphenoxy]-difluoromethyl]phenyl] prop-2-enoate;ethane?
The canonical SMILES for [4-[[4-[difluoro-(4-prop-2-enoyloxyphenyl)methoxy]-3-methylphenoxy]-difluoromethyl]phenyl] prop-2-enoate;ethane is C=CC(=O)Oc1ccc(C(F)(F)Oc2ccc(OC(F)(F)c3ccc(OC(=O)C=C)cc3)c(C)c2)cc1.CC.CC.
What is the InChIKey of [4-[[4-[difluoro-(4-prop-2-enoyloxyphenyl)methoxy]-3-methylphenoxy]-difluoromethyl]phenyl] prop-2-enoate;ethane?
The InChIKey is JCALLQIDBMTIMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F4O6.2C2H6/c1-4-24(32)34-20-10-6-18(7-11-20)26(28,29)36-22-14-15-23(17(3)16-22)37-27(30,31)19-8-12-21(13-9-19)35-25(33)5-2;2*1-2/h4-16H,1-2H2,3H3;2*1-2H3.
What are the key properties of [4-[[4-[difluoro-(4-prop-2-enoyloxyphenyl)methoxy]-3-methylphenoxy]-difluoromethyl]phenyl] prop-2-enoate;ethane?
[4-[[4-[difluoro-(4-prop-2-enoyloxyphenyl)methoxy]-3-methylphenoxy]-difluoromethyl]phenyl] prop-2-enoate;ethane has a molecular weight of 576.58 g/mol, XLogP of 8.49, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[difluoro-(4-prop-2-enoyloxyphenyl)methoxy]-3-methylphenoxy]-difluoromethyl]phenyl] prop-2-enoate;ethane is sourced from PubChem (CID 123400778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).