5-[4-[[2,6-difluoro-4-(5-prop-2-enoyloxypentyl)phenyl]-difluoromethoxy]phenyl]pentyl prop-2-enoate

C29H32F4O5 — CID 89283497

IUPAC5-[4-[[2,6-difluoro-4-(5-prop-2-enoyloxypentyl)phenyl]-difluoromethoxy]phenyl]pentyl prop-2-enoate
SMILESC=CC(=O)OCCCCCc1ccc(OC(F)(F)c2c(F)cc(CCCCCOC(=O)C=C)cc2F)cc1
InChIInChI=1S/C29H32F4O5/c1-3-26(34)36-17-9-5-7-11-21-13-15-23(16-14-21)38-29(32,33)28-24(30)19-22(20-25(28)31)12-8-6-10-18-37-27(35)4-2/h3-4,13-16,19-20H,1-2,5-12,17-18H2
InChIKeyKTADLDSRVYDSKG-UHFFFAOYSA-N
MW536.56 g/mol
LogP6.98
Rot. Bonds17

About 5-[4-[[2,6-difluoro-4-(5-prop-2-enoyloxypentyl)phenyl]-difluoromethoxy]phenyl]pentyl prop-2-enoate

5-[4-[[2,6-difluoro-4-(5-prop-2-enoyloxypentyl)phenyl]-difluoromethoxy]phenyl]pentyl prop-2-enoate (PubChem CID 89283497) has the molecular formula C29H32F4O5 and a molecular weight of 536.56 g/mol. Its IUPAC name is 5-[4-[[2,6-difluoro-4-(5-prop-2-enoyloxypentyl)phenyl]-difluoromethoxy]phenyl]pentyl prop-2-enoate.

Molecular Properties

Compound Name5-[4-[[2,6-difluoro-4-(5-prop-2-enoyloxypentyl)phenyl]-difluoromethoxy]phenyl]pentyl prop-2-enoate
PubChem CID89283497
Molecular FormulaC29H32F4O5
Molecular Weight536.56 g/mol
Exact Mass536.22
IUPAC Name5-[4-[[2,6-difluoro-4-(5-prop-2-enoyloxypentyl)phenyl]-difluoromethoxy]phenyl]pentyl prop-2-enoate
SMILESC=CC(=O)OCCCCCc1ccc(OC(F)(F)c2c(F)cc(CCCCCOC(=O)C=C)cc2F)cc1
InChIInChI=1S/C29H32F4O5/c1-3-26(34)36-17-9-5-7-11-21-13-15-23(16-14-21)38-29(32,33)28-24(30)19-22(20-25(28)31)12-8-6-10-18-37-27(35)4-2/h3-4,13-16,19-20H,1-2,5-12,17-18H2
InChIKeyKTADLDSRVYDSKG-UHFFFAOYSA-N
XLogP6.98
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.56
LogP ≤ 56.98
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'}

Analyze 5-[4-[[2,6-difluoro-4-(5-prop-2-enoyloxypentyl)phenyl]-difluoromethoxy]phenyl]pentyl prop-2-enoate with MolForge

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Related Compounds

6-[4-[[3,5-difluoro-4-(6-prop-2-enoyloxyhexyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]hexyl prop-2-enoate
CID 89253371
6-[4-[difluoro-[4-[6-(2-methylprop-2-enoyloxy)hexyl]phenoxy]methyl]-3,5-difluorophenyl]hexyl 2,2-dimethylpropanoate
CID 126755948
6-[4-(hydroxymethyl)phenyl]hexyl prop-2-enoate
CID 154679401
6-[4-[diamino-[3-[diamino-[4-(6-prop-2-enoyloxyhexyl)phenyl]methoxy]phenoxy]methyl]phenyl]hexyl prop-2-enoate
CID 158591215
5-pyridin-4-ylpentyl prop-2-enoate
CID 122214790
4-(4-phenylphenyl)butyl prop-2-enoate
CID 171768287
6-[3-fluoro-4-[3-[4-[3-[2-fluoro-4-(6-prop-2-enoyloxyhexoxy)phenyl]propoxy]-2,3-bis(trifluoromethyl)phenoxy]propyl]phenoxy]hexyl prop-2-enoate
CID 58776316
4-(3-fluoro-4-methylphenoxy)butyl prop-2-enoate
CID 59747405
4-[4-(4-pyridin-4-ylphenyl)phenyl]butyl prop-2-enoate
CID 142376976
6-[3-(6-hydroxyhexyl)phenyl]hexyl prop-2-enoate
CID 89073143
3-(4-ethenylphenyl)propyl prop-2-enoate
CID 163299713
6-(3-fluoro-4-formylphenoxy)hexyl prop-2-enoate
CID 174332719

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[2,6-difluoro-4-(5-prop-2-enoyloxypentyl)phenyl]-difluoromethoxy]phenyl]pentyl prop-2-enoate?
The IUPAC name of 5-[4-[[2,6-difluoro-4-(5-prop-2-enoyloxypentyl)phenyl]-difluoromethoxy]phenyl]pentyl prop-2-enoate (CID 89283497) is 5-[4-[[2,6-difluoro-4-(5-prop-2-enoyloxypentyl)phenyl]-difluoromethoxy]phenyl]pentyl prop-2-enoate.
What is the SMILES notation for 5-[4-[[2,6-difluoro-4-(5-prop-2-enoyloxypentyl)phenyl]-difluoromethoxy]phenyl]pentyl prop-2-enoate?
The canonical SMILES for 5-[4-[[2,6-difluoro-4-(5-prop-2-enoyloxypentyl)phenyl]-difluoromethoxy]phenyl]pentyl prop-2-enoate is C=CC(=O)OCCCCCc1ccc(OC(F)(F)c2c(F)cc(CCCCCOC(=O)C=C)cc2F)cc1.
What is the InChIKey of 5-[4-[[2,6-difluoro-4-(5-prop-2-enoyloxypentyl)phenyl]-difluoromethoxy]phenyl]pentyl prop-2-enoate?
The InChIKey is KTADLDSRVYDSKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F4O5/c1-3-26(34)36-17-9-5-7-11-21-13-15-23(16-14-21)38-29(32,33)28-24(30)19-22(20-25(28)31)12-8-6-10-18-37-27(35)4-2/h3-4,13-16,19-20H,1-2,5-12,17-18H2.
What are the key properties of 5-[4-[[2,6-difluoro-4-(5-prop-2-enoyloxypentyl)phenyl]-difluoromethoxy]phenyl]pentyl prop-2-enoate?
5-[4-[[2,6-difluoro-4-(5-prop-2-enoyloxypentyl)phenyl]-difluoromethoxy]phenyl]pentyl prop-2-enoate has a molecular weight of 536.56 g/mol, XLogP of 6.98, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[2,6-difluoro-4-(5-prop-2-enoyloxypentyl)phenyl]-difluoromethoxy]phenyl]pentyl prop-2-enoate is sourced from PubChem (CID 89283497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).