2-[4-fluoro-2-[2-(2-methylprop-2-enoyloxy)ethoxy]-5-[4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]ethyl 2-methylpropanoate

C28H31FO8 — CID 130254216

IUPAC2-[4-fluoro-2-[2-(2-methylprop-2-enoyloxy)ethoxy]-5-[4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]ethyl 2-methylpropanoate
SMILESC=C(C)C(=O)OCCOc1cc(F)c(-c2ccc(OC(=O)C(=C)C)cc2)cc1OCCOC(=O)C(C)C
InChIInChI=1S/C28H31FO8/c1-17(2)26(30)35-13-11-33-24-15-22(20-7-9-21(10-8-20)37-28(32)19(5)6)23(29)16-25(24)34-12-14-36-27(31)18(3)4/h7-10,15-17H,3,5,11-14H2,1-2,4,6H3
InChIKeyINYNUUXDERJXKE-UHFFFAOYSA-N
MW514.55 g/mol
LogP5.05
Rot. Bonds13

About 2-[4-fluoro-2-[2-(2-methylprop-2-enoyloxy)ethoxy]-5-[4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]ethyl 2-methylpropanoate

2-[4-fluoro-2-[2-(2-methylprop-2-enoyloxy)ethoxy]-5-[4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]ethyl 2-methylpropanoate (PubChem CID 130254216) has the molecular formula C28H31FO8 and a molecular weight of 514.55 g/mol. Its IUPAC name is 2-[4-fluoro-2-[2-(2-methylprop-2-enoyloxy)ethoxy]-5-[4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]ethyl 2-methylpropanoate.

Molecular Properties

Compound Name2-[4-fluoro-2-[2-(2-methylprop-2-enoyloxy)ethoxy]-5-[4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]ethyl 2-methylpropanoate
PubChem CID130254216
Molecular FormulaC28H31FO8
Molecular Weight514.55 g/mol
Exact Mass514.20
IUPAC Name2-[4-fluoro-2-[2-(2-methylprop-2-enoyloxy)ethoxy]-5-[4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]ethyl 2-methylpropanoate
SMILESC=C(C)C(=O)OCCOc1cc(F)c(-c2ccc(OC(=O)C(=C)C)cc2)cc1OCCOC(=O)C(C)C
InChIInChI=1S/C28H31FO8/c1-17(2)26(30)35-13-11-33-24-15-22(20-7-9-21(10-8-20)37-28(32)19(5)6)23(29)16-25(24)34-12-14-36-27(31)18(3)4/h7-10,15-17H,3,5,11-14H2,1-2,4,6H3
InChIKeyINYNUUXDERJXKE-UHFFFAOYSA-N
XLogP5.05
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.55
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[2-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate
CID 169027213
[4-butoxy-2,5-bis[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylpropanoate
CID 121336175
[3-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylpropanoate
CID 126514909
[4-[3-fluoro-4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]phenyl]phenyl] 2-methylpropanoate
CID 155156866
2-[3-fluoro-2-(2-methoxyethoxy)-5-[4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]ethyl 2-methylprop-2-enoate
CID 123530280
2-[4-[2-fluoro-4-[3-methyl-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate
CID 169027175
2-[4-[3-fluoro-4-[4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]phenyl]-2-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate
CID 134598539
2-[4-[2-fluoro-4-[3-methoxy-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-2-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate;2-[4-[4-[2-methoxy-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-2-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate
CID 169258521
[3-[3-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]-3-oxopropyl] 2-methylprop-2-enoate
CID 118181749
2-[4-[2-(2-methylprop-2-enoyloxy)-4-[(E)-3-[4-(2-methylprop-2-enoyloxy)phenyl]but-2-en-2-yl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate
CID 118975507
[2-[4-(2-methylprop-2-enoyloxy)phenyl]-5-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2-methylpropanoate
CID 144772065
2-[4-[4-[2-methoxy-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-3-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate
CID 163298238

Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-2-[2-(2-methylprop-2-enoyloxy)ethoxy]-5-[4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]ethyl 2-methylpropanoate?
The IUPAC name of 2-[4-fluoro-2-[2-(2-methylprop-2-enoyloxy)ethoxy]-5-[4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]ethyl 2-methylpropanoate (CID 130254216) is 2-[4-fluoro-2-[2-(2-methylprop-2-enoyloxy)ethoxy]-5-[4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]ethyl 2-methylpropanoate.
What is the SMILES notation for 2-[4-fluoro-2-[2-(2-methylprop-2-enoyloxy)ethoxy]-5-[4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]ethyl 2-methylpropanoate?
The canonical SMILES for 2-[4-fluoro-2-[2-(2-methylprop-2-enoyloxy)ethoxy]-5-[4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]ethyl 2-methylpropanoate is C=C(C)C(=O)OCCOc1cc(F)c(-c2ccc(OC(=O)C(=C)C)cc2)cc1OCCOC(=O)C(C)C.
What is the InChIKey of 2-[4-fluoro-2-[2-(2-methylprop-2-enoyloxy)ethoxy]-5-[4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]ethyl 2-methylpropanoate?
The InChIKey is INYNUUXDERJXKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FO8/c1-17(2)26(30)35-13-11-33-24-15-22(20-7-9-21(10-8-20)37-28(32)19(5)6)23(29)16-25(24)34-12-14-36-27(31)18(3)4/h7-10,15-17H,3,5,11-14H2,1-2,4,6H3.
What are the key properties of 2-[4-fluoro-2-[2-(2-methylprop-2-enoyloxy)ethoxy]-5-[4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]ethyl 2-methylpropanoate?
2-[4-fluoro-2-[2-(2-methylprop-2-enoyloxy)ethoxy]-5-[4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]ethyl 2-methylpropanoate has a molecular weight of 514.55 g/mol, XLogP of 5.05, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-2-[2-(2-methylprop-2-enoyloxy)ethoxy]-5-[4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]ethyl 2-methylpropanoate is sourced from PubChem (CID 130254216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).