[4-[[4-[difluoro-[4-(2-methylprop-2-enoyloxy)phenyl]methoxy]-3-ethylphenoxy]-difluoromethyl]phenyl] 2-methylprop-2-enoate;ethane

C34H38F4O6 — CID 123913573

IUPAC[4-[[4-[difluoro-[4-(2-methylprop-2-enoyloxy)phenyl]methoxy]-3-ethylphenoxy]-difluoromethyl]phenyl] 2-methylprop-2-enoate;ethane
SMILESC=C(C)C(=O)Oc1ccc(C(F)(F)Oc2ccc(OC(F)(F)c3ccc(OC(=O)C(=C)C)cc3)c(CC)c2)cc1.CC.CC
InChIInChI=1S/C30H26F4O6.2C2H6/c1-6-20-17-25(39-29(31,32)21-7-11-23(12-8-21)37-27(35)18(2)3)15-16-26(20)40-30(33,34)22-9-13-24(14-10-22)38-28(36)19(4)5;2*1-2/h7-17H,2,4,6H2,1,3,5H3;2*1-2H3
InChIKeyUTNUPLAYYPXAEQ-UHFFFAOYSA-N
MW618.66 g/mol
LogP9.52
Rot. Bonds11

About [4-[[4-[difluoro-[4-(2-methylprop-2-enoyloxy)phenyl]methoxy]-3-ethylphenoxy]-difluoromethyl]phenyl] 2-methylprop-2-enoate;ethane

[4-[[4-[difluoro-[4-(2-methylprop-2-enoyloxy)phenyl]methoxy]-3-ethylphenoxy]-difluoromethyl]phenyl] 2-methylprop-2-enoate;ethane (PubChem CID 123913573) has the molecular formula C34H38F4O6 and a molecular weight of 618.66 g/mol. Its IUPAC name is [4-[[4-[difluoro-[4-(2-methylprop-2-enoyloxy)phenyl]methoxy]-3-ethylphenoxy]-difluoromethyl]phenyl] 2-methylprop-2-enoate;ethane.

Molecular Properties

Compound Name[4-[[4-[difluoro-[4-(2-methylprop-2-enoyloxy)phenyl]methoxy]-3-ethylphenoxy]-difluoromethyl]phenyl] 2-methylprop-2-enoate;ethane
PubChem CID123913573
Molecular FormulaC34H38F4O6
Molecular Weight618.66 g/mol
Exact Mass618.26
IUPAC Name[4-[[4-[difluoro-[4-(2-methylprop-2-enoyloxy)phenyl]methoxy]-3-ethylphenoxy]-difluoromethyl]phenyl] 2-methylprop-2-enoate;ethane
SMILESC=C(C)C(=O)Oc1ccc(C(F)(F)Oc2ccc(OC(F)(F)c3ccc(OC(=O)C(=C)C)cc3)c(CC)c2)cc1.CC.CC
InChIInChI=1S/C30H26F4O6.2C2H6/c1-6-20-17-25(39-29(31,32)21-7-11-23(12-8-21)37-27(35)18(2)3)15-16-26(20)40-30(33,34)22-9-13-24(14-10-22)38-28(36)19(4)5;2*1-2/h7-17H,2,4,6H2,1,3,5H3;2*1-2H3
InChIKeyUTNUPLAYYPXAEQ-UHFFFAOYSA-N
XLogP9.52
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.66
LogP ≤ 59.52
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-[[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-(2-methylprop-2-enoyloxymethyl)phenyl]methoxy]-3-(trifluoromethyl)phenoxy]-difluoromethyl]phenyl]methyl 2-methylprop-2-enoate
CID 58480191
[4-[difluoro-[4-(2-methylprop-2-enoyloxymethyl)phenoxy]methyl]phenyl]methyl 2-methylprop-2-enoate
CID 89424130
[4-[[4-[difluoro-(4-prop-2-enoyloxyphenyl)methoxy]-3-methylphenoxy]-difluoromethyl]phenyl] prop-2-enoate;ethane
CID 123400778
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-[4-[[2,3-difluoro-4-(2-methylprop-2-enoyloxy)phenyl]-difluoromethoxy]phenyl]phenyl] 2-methylprop-2-enoate
CID 122593536
[4-[3-ethyl-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2,2-dimethylpropanoate
CID 174141964
(3,5-diethyl-4-hydroxyphenyl) 2-methylprop-2-enoate
CID 155661971
(4-ethoxyphenyl) 2-methylprop-2-enoate
CID 54374861
[4-[2-ethyl-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2,2-dimethylpropanoate
CID 146641107
[4-[2-(4-prop-1-en-2-yloxyphenyl)propan-2-yl]phenyl] 2-methylprop-2-enoate
CID 170064878
[4-[2-[4-[4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenoxy]phenyl]propan-2-yl]phenyl] 2-methylprop-2-enoate
CID 68830864

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[difluoro-[4-(2-methylprop-2-enoyloxy)phenyl]methoxy]-3-ethylphenoxy]-difluoromethyl]phenyl] 2-methylprop-2-enoate;ethane?
The IUPAC name of [4-[[4-[difluoro-[4-(2-methylprop-2-enoyloxy)phenyl]methoxy]-3-ethylphenoxy]-difluoromethyl]phenyl] 2-methylprop-2-enoate;ethane (CID 123913573) is [4-[[4-[difluoro-[4-(2-methylprop-2-enoyloxy)phenyl]methoxy]-3-ethylphenoxy]-difluoromethyl]phenyl] 2-methylprop-2-enoate;ethane.
What is the SMILES notation for [4-[[4-[difluoro-[4-(2-methylprop-2-enoyloxy)phenyl]methoxy]-3-ethylphenoxy]-difluoromethyl]phenyl] 2-methylprop-2-enoate;ethane?
The canonical SMILES for [4-[[4-[difluoro-[4-(2-methylprop-2-enoyloxy)phenyl]methoxy]-3-ethylphenoxy]-difluoromethyl]phenyl] 2-methylprop-2-enoate;ethane is C=C(C)C(=O)Oc1ccc(C(F)(F)Oc2ccc(OC(F)(F)c3ccc(OC(=O)C(=C)C)cc3)c(CC)c2)cc1.CC.CC.
What is the InChIKey of [4-[[4-[difluoro-[4-(2-methylprop-2-enoyloxy)phenyl]methoxy]-3-ethylphenoxy]-difluoromethyl]phenyl] 2-methylprop-2-enoate;ethane?
The InChIKey is UTNUPLAYYPXAEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F4O6.2C2H6/c1-6-20-17-25(39-29(31,32)21-7-11-23(12-8-21)37-27(35)18(2)3)15-16-26(20)40-30(33,34)22-9-13-24(14-10-22)38-28(36)19(4)5;2*1-2/h7-17H,2,4,6H2,1,3,5H3;2*1-2H3.
What are the key properties of [4-[[4-[difluoro-[4-(2-methylprop-2-enoyloxy)phenyl]methoxy]-3-ethylphenoxy]-difluoromethyl]phenyl] 2-methylprop-2-enoate;ethane?
[4-[[4-[difluoro-[4-(2-methylprop-2-enoyloxy)phenyl]methoxy]-3-ethylphenoxy]-difluoromethyl]phenyl] 2-methylprop-2-enoate;ethane has a molecular weight of 618.66 g/mol, XLogP of 9.52, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[difluoro-[4-(2-methylprop-2-enoyloxy)phenyl]methoxy]-3-ethylphenoxy]-difluoromethyl]phenyl] 2-methylprop-2-enoate;ethane is sourced from PubChem (CID 123913573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).