[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

C109H108F2N4O25 — CID 160618445

IUPAC[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
SMILESC=C(C)C(=O)NCc1ccc(-c2ccc(OC(=O)CCc3ccc(CNC(=O)C(=C)C)c(CNC(=O)C(=C)C)c3)c(F)c2)cc1.C=C(C)C(=O)OCCCCCCCOC(=O)c1cc(-c2ccc(OC(=O)CC3C(=O)C=CC3=O)cc2)ccc1OC(=O)CN1C(=O)C=CC1=O.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
InChIInChI=1S/C37H35NO12.C36H38FN3O5.C36H35FO8/c1-23(2)36(45)47-18-6-4-3-5-7-19-48-37(46)28-20-25(10-15-31(28)50-35(44)22-38-32(41)16-17-33(38)42)24-8-11-26(12-9-24)49-34(43)21-27-29(39)13-14-30(27)40;1-22(2)34(42)38-19-26-8-11-27(12-9-26)28-14-15-32(31(37)18-28)45-33(41)16-10-25-7-13-29(20-39-35(43)23(3)4)30(17-25)21-40-36(44)24(5)6;1-22(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/h8-17,20,27H,1,3-7,18-19,21-22H2,2H3;7-9,11-15,17-18H,1,3,5,10,16,19-21H2,2,4,6H3,(H,38,42)(H,39,43)(H,40,44);7-9,11-15,17-18H,1,3,5,10,16,19-21H2,2,4,6H3
InChIKeyRGJUTLUQINTMSS-UHFFFAOYSA-N
MW1912.06 g/mol
LogP16.53
Rot. Bonds45

About [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

[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 (PubChem CID 160618445) has the molecular formula C109H108F2N4O25 and a molecular weight of 1912.06 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;[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.

Molecular Properties

Compound Name[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
PubChem CID160618445
Molecular FormulaC109H108F2N4O25
Molecular Weight1912.06 g/mol
Exact Mass1910.73
IUPAC Name[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
SMILESC=C(C)C(=O)NCc1ccc(-c2ccc(OC(=O)CCc3ccc(CNC(=O)C(=C)C)c(CNC(=O)C(=C)C)c3)c(F)c2)cc1.C=C(C)C(=O)OCCCCCCCOC(=O)c1cc(-c2ccc(OC(=O)CC3C(=O)C=CC3=O)cc2)ccc1OC(=O)CN1C(=O)C=CC1=O.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
InChIInChI=1S/C37H35NO12.C36H38FN3O5.C36H35FO8/c1-23(2)36(45)47-18-6-4-3-5-7-19-48-37(46)28-20-25(10-15-31(28)50-35(44)22-38-32(41)16-17-33(38)42)24-8-11-26(12-9-24)49-34(43)21-27-29(39)13-14-30(27)40;1-22(2)34(42)38-19-26-8-11-27(12-9-26)28-14-15-32(31(37)18-28)45-33(41)16-10-25-7-13-29(20-39-35(43)23(3)4)30(17-25)21-40-36(44)24(5)6;1-22(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/h8-17,20,27H,1,3-7,18-19,21-22H2,2H3;7-9,11-15,17-18H,1,3,5,10,16,19-21H2,2,4,6H3,(H,38,42)(H,39,43)(H,40,44);7-9,11-15,17-18H,1,3,5,10,16,19-21H2,2,4,6H3
InChIKeyRGJUTLUQINTMSS-UHFFFAOYSA-N
XLogP16.53
TPSA395.52 Ų
H-Bond Donors3
H-Bond Acceptors25
Rotatable Bonds45
Heavy Atoms140
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001912.06
LogP ≤ 516.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [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 with MolForge

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Related Compounds

[4-[4-[3-[3,4-bis(2-methylprop-2-enoyloxymethyl)phenyl]propanoyloxy]-3-fluorophenyl]phenyl]methyl 2-methylprop-2-enoate
CID 134529053
2-(2,5-dioxocyclopent-3-en-1-yl)acetaldehyde;2-(2,5-dioxopyrrol-1-yl)acetaldehyde;7-(2-methylprop-2-enoyloxy)heptyl 2-methoxy-5-(4-methoxyphenyl)benzoate
CID 145210466
[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-[4-[3-fluoro-4-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl]phenyl]butyl 2-methylprop-2-enoate
CID 122660298
4-[4-[3-fluoro-4-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl]phenyl]butyl 2-methylpropanoate
CID 130296599
[3-[2-fluoro-4-[4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]phenoxy]-3-oxopropyl] 2-methylprop-2-enoate
CID 138567382
[4-[3-fluoro-4-[3-(3-methyl-4-prop-2-enoyloxyphenyl)propanoyloxy]phenyl]phenyl] 2-methylprop-2-enoate
CID 118458206
[2-fluoro-4-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]phenyl] 3,4-bis[3-(2-methylprop-2-enoyloxy)propoxy]benzoate
CID 134529051
[2-fluoro-4-(4-formyloxyphenyl)phenyl] 2-methylidene-4-(2-methylprop-2-enoyloxy)butanoate
CID 134268833
2-[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]-3-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate;3-[4-[3-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate;2-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]ethyl 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl 3-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-[4-(2-methylprop-2-enoyloxy)phenyl]benzoate;[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate
CID 159438101
[2-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 3-methylbut-3-enoate
CID 145418981
6-[4-[3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[3-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]propanoyloxy]phenyl]propan-2-yl]phenoxy]-3-oxopropyl]phenoxy]hexyl 2-methylprop-2-enoate
CID 121308049

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;[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?
The IUPAC name of [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) is [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.
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;[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?
The canonical SMILES for [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 is C=C(C)C(=O)NCc1ccc(-c2ccc(OC(=O)CCc3ccc(CNC(=O)C(=C)C)c(CNC(=O)C(=C)C)c3)c(F)c2)cc1.C=C(C)C(=O)OCCCCCCCOC(=O)c1cc(-c2ccc(OC(=O)CC3C(=O)C=CC3=O)cc2)ccc1OC(=O)CN1C(=O)C=CC1=O.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;[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?
The InChIKey is RGJUTLUQINTMSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35NO12.C36H38FN3O5.C36H35FO8/c1-23(2)36(45)47-18-6-4-3-5-7-19-48-37(46)28-20-25(10-15-31(28)50-35(44)22-38-32(41)16-17-33(38)42)24-8-11-26(12-9-24)49-34(43)21-27-29(39)13-14-30(27)40;1-22(2)34(42)38-19-26-8-11-27(12-9-26)28-14-15-32(31(37)18-28)45-33(41)16-10-25-7-13-29(20-39-35(43)23(3)4)30(17-25)21-40-36(44)24(5)6;1-22(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/h8-17,20,27H,1,3-7,18-19,21-22H2,2H3;7-9,11-15,17-18H,1,3,5,10,16,19-21H2,2,4,6H3,(H,38,42)(H,39,43)(H,40,44);7-9,11-15,17-18H,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;[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?
[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 has a molecular weight of 1912.06 g/mol, XLogP of 16.53, 45 rotatable bonds, 3 hydrogen bond donors, and 25 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;[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 is sourced from PubChem (CID 160618445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).