[4-[4-[3-[3,4-bis(2-methylprop-2-enoyloxymethyl)phenyl]propanoyloxy]-3-fluorophenyl]phenyl]methyl 2-methylprop-2-enoate

C36H35FO8 — CID 134529053

IUPAC[4-[4-[3-[3,4-bis(2-methylprop-2-enoyloxymethyl)phenyl]propanoyloxy]-3-fluorophenyl]phenyl]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCc1ccc(-c2ccc(OC(=O)CCc3ccc(COC(=O)C(=C)C)c(COC(=O)C(=C)C)c3)c(F)c2)cc1
InChIInChI=1S/C36H35FO8/c1-22(2)34(39)42-19-26-8-11-27(12-9-26)28-14-15-32(31(37)18-28)45-33(38)16-10-25-7-13-29(20-43-35(40)23(3)4)30(17-25)21-44-36(41)24(5)6/h7-9,11-15,17-18H,1,3,5,10,16,19-21H2,2,4,6H3
InChIKeyHUQXPZXPBBDYGH-UHFFFAOYSA-N
MW614.67 g/mol
LogP6.89
Rot. Bonds14

About [4-[4-[3-[3,4-bis(2-methylprop-2-enoyloxymethyl)phenyl]propanoyloxy]-3-fluorophenyl]phenyl]methyl 2-methylprop-2-enoate

[4-[4-[3-[3,4-bis(2-methylprop-2-enoyloxymethyl)phenyl]propanoyloxy]-3-fluorophenyl]phenyl]methyl 2-methylprop-2-enoate (PubChem CID 134529053) has the molecular formula C36H35FO8 and a molecular weight of 614.67 g/mol. Its IUPAC name is [4-[4-[3-[3,4-bis(2-methylprop-2-enoyloxymethyl)phenyl]propanoyloxy]-3-fluorophenyl]phenyl]methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-[4-[3-[3,4-bis(2-methylprop-2-enoyloxymethyl)phenyl]propanoyloxy]-3-fluorophenyl]phenyl]methyl 2-methylprop-2-enoate
PubChem CID134529053
Molecular FormulaC36H35FO8
Molecular Weight614.67 g/mol
Exact Mass614.23
IUPAC Name[4-[4-[3-[3,4-bis(2-methylprop-2-enoyloxymethyl)phenyl]propanoyloxy]-3-fluorophenyl]phenyl]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCc1ccc(-c2ccc(OC(=O)CCc3ccc(COC(=O)C(=C)C)c(COC(=O)C(=C)C)c3)c(F)c2)cc1
InChIInChI=1S/C36H35FO8/c1-22(2)34(39)42-19-26-8-11-27(12-9-26)28-14-15-32(31(37)18-28)45-33(38)16-10-25-7-13-29(20-43-35(40)23(3)4)30(17-25)21-44-36(41)24(5)6/h7-9,11-15,17-18H,1,3,5,10,16,19-21H2,2,4,6H3
InChIKeyHUQXPZXPBBDYGH-UHFFFAOYSA-N
XLogP6.89
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.67
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[4-[3-[3-buta-1,3-dien-2-yloxy-4-(2-methylprop-2-enoyloxy)phenyl]propanoyloxy]-3-fluorophenyl]phenyl] 2-methylpropanoate
CID 126621373
[4-[3-fluoro-4-[3-(3-methyl-4-prop-2-enoyloxyphenyl)propanoyloxy]phenyl]phenyl] 2-methylprop-2-enoate
CID 118458206
[4-[4-[3-[3,4-bis(2-methylprop-2-enoyloxymethyl)phenyl]propanoyloxy]-3-fluorophenyl]phenyl]methyl 2-methylprop-2-enoate;[2-fluoro-4-[4-[(2-methylprop-2-enoylamino)methyl]phenyl]phenyl] 3-[3,4-bis[(2-methylprop-2-enoylamino)methyl]phenyl]propanoate;7-(2-methylprop-2-enoyloxy)heptyl 5-[4-[2-(2,5-dioxocyclopent-3-en-1-yl)acetyl]oxyphenyl]-2-[2-(2,5-dioxopyrrol-1-yl)acetyl]oxybenzoate
CID 160618445
[2-[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate
CID 126548046
[3-[2-fluoro-4-[4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]phenoxy]-3-oxopropyl] 2-methylprop-2-enoate
CID 138567382
[2-fluoro-4-(4-methylphenyl)phenyl] 2-methylprop-2-enoate
CID 118147418
2-[[4-[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl]-hydroxymethoxy]ethyl 2-methylprop-2-enoate
CID 130255104
[2-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 3-methylbut-3-enoate
CID 145418981
[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate
CID 20751930
[4-(4-bromophenyl)phenyl]methyl 2-methylprop-2-enoate
CID 140797428
[2-(hydroxymethyl)-5-(4-propylphenyl)phenyl]methyl 2-methylprop-2-enoate
CID 134193028
[2-fluoro-4-(4-formyloxyphenyl)phenyl] 2-methylidene-4-(2-methylprop-2-enoyloxy)butanoate
CID 134268833

Frequently Asked Questions

What is the IUPAC name of [4-[4-[3-[3,4-bis(2-methylprop-2-enoyloxymethyl)phenyl]propanoyloxy]-3-fluorophenyl]phenyl]methyl 2-methylprop-2-enoate?
The IUPAC name of [4-[4-[3-[3,4-bis(2-methylprop-2-enoyloxymethyl)phenyl]propanoyloxy]-3-fluorophenyl]phenyl]methyl 2-methylprop-2-enoate (CID 134529053) is [4-[4-[3-[3,4-bis(2-methylprop-2-enoyloxymethyl)phenyl]propanoyloxy]-3-fluorophenyl]phenyl]methyl 2-methylprop-2-enoate.
What is the SMILES notation for [4-[4-[3-[3,4-bis(2-methylprop-2-enoyloxymethyl)phenyl]propanoyloxy]-3-fluorophenyl]phenyl]methyl 2-methylprop-2-enoate?
The canonical SMILES for [4-[4-[3-[3,4-bis(2-methylprop-2-enoyloxymethyl)phenyl]propanoyloxy]-3-fluorophenyl]phenyl]methyl 2-methylprop-2-enoate is C=C(C)C(=O)OCc1ccc(-c2ccc(OC(=O)CCc3ccc(COC(=O)C(=C)C)c(COC(=O)C(=C)C)c3)c(F)c2)cc1.
What is the InChIKey of [4-[4-[3-[3,4-bis(2-methylprop-2-enoyloxymethyl)phenyl]propanoyloxy]-3-fluorophenyl]phenyl]methyl 2-methylprop-2-enoate?
The InChIKey is HUQXPZXPBBDYGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35FO8/c1-22(2)34(39)42-19-26-8-11-27(12-9-26)28-14-15-32(31(37)18-28)45-33(38)16-10-25-7-13-29(20-43-35(40)23(3)4)30(17-25)21-44-36(41)24(5)6/h7-9,11-15,17-18H,1,3,5,10,16,19-21H2,2,4,6H3.
What are the key properties of [4-[4-[3-[3,4-bis(2-methylprop-2-enoyloxymethyl)phenyl]propanoyloxy]-3-fluorophenyl]phenyl]methyl 2-methylprop-2-enoate?
[4-[4-[3-[3,4-bis(2-methylprop-2-enoyloxymethyl)phenyl]propanoyloxy]-3-fluorophenyl]phenyl]methyl 2-methylprop-2-enoate has a molecular weight of 614.67 g/mol, XLogP of 6.89, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[3-[3,4-bis(2-methylprop-2-enoyloxymethyl)phenyl]propanoyloxy]-3-fluorophenyl]phenyl]methyl 2-methylprop-2-enoate is sourced from PubChem (CID 134529053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).