6-[4-[difluoro-[4-[6-(2-methylprop-2-enoyloxy)hexyl]phenoxy]methyl]-3,5-difluorophenyl]hexyl 2,2-dimethylpropanoate

C34H44F4O5 — CID 126755948

IUPAC6-[4-[difluoro-[4-[6-(2-methylprop-2-enoyloxy)hexyl]phenoxy]methyl]-3,5-difluorophenyl]hexyl 2,2-dimethylpropanoate
SMILESC=C(C)C(=O)OCCCCCCc1ccc(OC(F)(F)c2c(F)cc(CCCCCCOC(=O)C(C)(C)C)cc2F)cc1
InChIInChI=1S/C34H44F4O5/c1-24(2)31(39)41-20-12-8-6-10-14-25-16-18-27(19-17-25)43-34(37,38)30-28(35)22-26(23-29(30)36)15-11-7-9-13-21-42-32(40)33(3,4)5/h16-19,22-23H,1,6-15,20-21H2,2-5H3
InChIKeyUKMQLPWDRDFLHQ-UHFFFAOYSA-N
MW608.71 g/mol
LogP9.01
Rot. Bonds18

About 6-[4-[difluoro-[4-[6-(2-methylprop-2-enoyloxy)hexyl]phenoxy]methyl]-3,5-difluorophenyl]hexyl 2,2-dimethylpropanoate

6-[4-[difluoro-[4-[6-(2-methylprop-2-enoyloxy)hexyl]phenoxy]methyl]-3,5-difluorophenyl]hexyl 2,2-dimethylpropanoate (PubChem CID 126755948) has the molecular formula C34H44F4O5 and a molecular weight of 608.71 g/mol. Its IUPAC name is 6-[4-[difluoro-[4-[6-(2-methylprop-2-enoyloxy)hexyl]phenoxy]methyl]-3,5-difluorophenyl]hexyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name6-[4-[difluoro-[4-[6-(2-methylprop-2-enoyloxy)hexyl]phenoxy]methyl]-3,5-difluorophenyl]hexyl 2,2-dimethylpropanoate
PubChem CID126755948
Molecular FormulaC34H44F4O5
Molecular Weight608.71 g/mol
Exact Mass608.31
IUPAC Name6-[4-[difluoro-[4-[6-(2-methylprop-2-enoyloxy)hexyl]phenoxy]methyl]-3,5-difluorophenyl]hexyl 2,2-dimethylpropanoate
SMILESC=C(C)C(=O)OCCCCCCc1ccc(OC(F)(F)c2c(F)cc(CCCCCCOC(=O)C(C)(C)C)cc2F)cc1
InChIInChI=1S/C34H44F4O5/c1-24(2)31(39)41-20-12-8-6-10-14-25-16-18-27(19-17-25)43-34(37,38)30-28(35)22-26(23-29(30)36)15-11-7-9-13-21-42-32(40)33(3,4)5/h16-19,22-23H,1,6-15,20-21H2,2-5H3
InChIKeyUKMQLPWDRDFLHQ-UHFFFAOYSA-N
XLogP9.01
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.71
LogP ≤ 59.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[4-[[2,6-difluoro-4-(5-prop-2-enoyloxypentyl)phenyl]-difluoromethoxy]phenyl]pentyl prop-2-enoate
CID 89283497
4-[4-[[4-[difluoro-[2-fluoro-4-[4-(2-methylprop-2-enoyloxy)butyl]phenyl]methoxy]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]butyl 2-methylprop-2-enoate
CID 58480200
4-[5-(2-methylprop-2-enoyloxy)pentyl]benzoic acid
CID 155394997
4-[4-[3-fluoro-4-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl]phenyl]butyl 2-methylprop-2-enoate
CID 122660298
6-[4-[[3,5-difluoro-4-(6-prop-2-enoyloxyhexyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]hexyl prop-2-enoate
CID 89253371
10-(3,4,5-trihydroxyphenyl)decyl 2-methylprop-2-enoate
CID 177344521
4-phenylbutyl 2-methylprop-2-enoate
CID 22507477
8-(3,4-dihydroxyphenyl)octyl 2-methylprop-2-enoate
CID 177344511
[7-[3-(2-methylprop-2-enoyloxy)propyl]phenanthren-2-yl] 2,2-dimethylpropanoate
CID 123815612
4-pyridin-4-ylbutyl 2-methylprop-2-enoate
CID 139844492
4-[4-[3-fluoro-4-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl]phenyl]butyl 2-methylpropanoate
CID 130296599
4-(3,4-dihydroxyphenyl)butyl 2-methylprop-2-enoate
CID 167431322

Frequently Asked Questions

What is the IUPAC name of 6-[4-[difluoro-[4-[6-(2-methylprop-2-enoyloxy)hexyl]phenoxy]methyl]-3,5-difluorophenyl]hexyl 2,2-dimethylpropanoate?
The IUPAC name of 6-[4-[difluoro-[4-[6-(2-methylprop-2-enoyloxy)hexyl]phenoxy]methyl]-3,5-difluorophenyl]hexyl 2,2-dimethylpropanoate (CID 126755948) is 6-[4-[difluoro-[4-[6-(2-methylprop-2-enoyloxy)hexyl]phenoxy]methyl]-3,5-difluorophenyl]hexyl 2,2-dimethylpropanoate.
What is the SMILES notation for 6-[4-[difluoro-[4-[6-(2-methylprop-2-enoyloxy)hexyl]phenoxy]methyl]-3,5-difluorophenyl]hexyl 2,2-dimethylpropanoate?
The canonical SMILES for 6-[4-[difluoro-[4-[6-(2-methylprop-2-enoyloxy)hexyl]phenoxy]methyl]-3,5-difluorophenyl]hexyl 2,2-dimethylpropanoate is C=C(C)C(=O)OCCCCCCc1ccc(OC(F)(F)c2c(F)cc(CCCCCCOC(=O)C(C)(C)C)cc2F)cc1.
What is the InChIKey of 6-[4-[difluoro-[4-[6-(2-methylprop-2-enoyloxy)hexyl]phenoxy]methyl]-3,5-difluorophenyl]hexyl 2,2-dimethylpropanoate?
The InChIKey is UKMQLPWDRDFLHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44F4O5/c1-24(2)31(39)41-20-12-8-6-10-14-25-16-18-27(19-17-25)43-34(37,38)30-28(35)22-26(23-29(30)36)15-11-7-9-13-21-42-32(40)33(3,4)5/h16-19,22-23H,1,6-15,20-21H2,2-5H3.
What are the key properties of 6-[4-[difluoro-[4-[6-(2-methylprop-2-enoyloxy)hexyl]phenoxy]methyl]-3,5-difluorophenyl]hexyl 2,2-dimethylpropanoate?
6-[4-[difluoro-[4-[6-(2-methylprop-2-enoyloxy)hexyl]phenoxy]methyl]-3,5-difluorophenyl]hexyl 2,2-dimethylpropanoate has a molecular weight of 608.71 g/mol, XLogP of 9.01, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[difluoro-[4-[6-(2-methylprop-2-enoyloxy)hexyl]phenoxy]methyl]-3,5-difluorophenyl]hexyl 2,2-dimethylpropanoate is sourced from PubChem (CID 126755948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).