4-O-[2-[[5-ethyl-4-(2-fluoro-4-heptylphenyl)-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[[(E)-4-methoxy-4-oxobut-2-enoyl]oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl (E)-but-2-enedioate

C47H59FO13 — CID 155156801

IUPAC4-O-[2-[[5-ethyl-4-(2-fluoro-4-heptylphenyl)-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[[(E)-4-methoxy-4-oxobut-2-enoyl]oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl (E)-but-2-enedioate
SMILESC=C(C)C(=O)OCCCc1cc(-c2ccc(CCCCCCC)cc2F)c(CC)cc1OCC(COC(=O)/C=C/C(=O)OC)(COC(=O)/C=C/C(=O)OC)COC(=O)C(=C)C
InChIInChI=1S/C47H59FO13/c1-9-11-12-13-14-16-34-18-19-37(39(48)25-34)38-26-36(17-15-24-57-45(53)32(3)4)40(27-35(38)10-2)58-28-47(31-61-46(54)33(5)6,29-59-43(51)22-20-41(49)55-7)30-60-44(52)23-21-42(50)56-8/h18-23,25-27H,3,5,9-17,24,28-31H2,1-2,4,6-8H3/b22-20+,23-21+
InChIKeyOLPYMUINCGKJFA-DQPVQCHKSA-N
MW850.97 g/mol
LogP7.65
Rot. Bonds27

About 4-O-[2-[[5-ethyl-4-(2-fluoro-4-heptylphenyl)-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[[(E)-4-methoxy-4-oxobut-2-enoyl]oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl (E)-but-2-enedioate

4-O-[2-[[5-ethyl-4-(2-fluoro-4-heptylphenyl)-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[[(E)-4-methoxy-4-oxobut-2-enoyl]oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl (E)-but-2-enedioate (PubChem CID 155156801) has the molecular formula C47H59FO13 and a molecular weight of 850.97 g/mol. Its IUPAC name is 4-O-[2-[[5-ethyl-4-(2-fluoro-4-heptylphenyl)-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[[(E)-4-methoxy-4-oxobut-2-enoyl]oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[2-[[5-ethyl-4-(2-fluoro-4-heptylphenyl)-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[[(E)-4-methoxy-4-oxobut-2-enoyl]oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl (E)-but-2-enedioate
PubChem CID155156801
Molecular FormulaC47H59FO13
Molecular Weight850.97 g/mol
Exact Mass850.39
IUPAC Name4-O-[2-[[5-ethyl-4-(2-fluoro-4-heptylphenyl)-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[[(E)-4-methoxy-4-oxobut-2-enoyl]oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl (E)-but-2-enedioate
SMILESC=C(C)C(=O)OCCCc1cc(-c2ccc(CCCCCCC)cc2F)c(CC)cc1OCC(COC(=O)/C=C/C(=O)OC)(COC(=O)/C=C/C(=O)OC)COC(=O)C(=C)C
InChIInChI=1S/C47H59FO13/c1-9-11-12-13-14-16-34-18-19-37(39(48)25-34)38-26-36(17-15-24-57-45(53)32(3)4)40(27-35(38)10-2)58-28-47(31-61-46(54)33(5)6,29-59-43(51)22-20-41(49)55-7)30-60-44(52)23-21-42(50)56-8/h18-23,25-27H,3,5,9-17,24,28-31H2,1-2,4,6-8H3/b22-20+,23-21+
InChIKeyOLPYMUINCGKJFA-DQPVQCHKSA-N
XLogP7.65
TPSA167.03 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds27
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500850.97
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 4-O-[2-[[5-ethyl-4-(2-fluoro-4-heptylphenyl)-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[[(E)-4-methoxy-4-oxobut-2-enoyl]oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl (E)-but-2-enedioate with MolForge

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Related Compounds

3-[4-ethyl-5-(2-fluoro-4-octylphenyl)-2-[2-(2-methylprop-2-enoyloxymethyl)-3-(2-oxopropanoyloxy)-2-(2-oxopropanoyloxymethyl)propoxy]phenyl]propyl 2-methylprop-2-enoate;3-[5-(2-ethyl-4-heptylphenyl)-2-[2-(2-methylprop-2-enoyloxymethyl)-3-(2-oxopropanoyloxy)-2-(2-oxopropanoyloxymethyl)propoxy]phenyl]propyl 2-methylprop-2-enoate;3-[2-[2-(2-methylprop-2-enoyloxymethyl)-3-(2-oxopropanoyloxy)-2-(2-oxopropanoyloxymethyl)propoxy]-5-(6-pentylnaphthalen-2-yl)phenyl]propyl 2-methylprop-2-enoate
CID 160516152
4-O-[2-[[4-[4-(2-fluoro-4-heptylphenyl)-2-(2-methylprop-2-enoyloxymethyl)phenyl]phenoxy]methyl]-2-[[(E)-4-methoxy-4-oxobut-2-enoyl]oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl (E)-but-2-enedioate
CID 155156561
diethyl 2-[[5-ethyl-4-(2-fluoro-4-heptylphenyl)-2-(3-prop-2-enoyloxypropyl)phenoxy]methyl]-2-(2-prop-2-enoyloxyethyl)propanedioate
CID 155156774
2-O-[2-[(2-ethoxy-2-oxoacetyl)oxymethyl]-2-[[5-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2-(3-prop-2-enoyloxypropyl)phenoxy]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-ethyl oxalate
CID 155156759
[2-[[4-[4-[4-(4-butylcyclohexyl)cyclohexyl]-2-fluorophenyl]-5-ethyl-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate
CID 155156945
3-O-[2-[[4-[2,6-difluoro-4-(4-heptylphenyl)phenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(3-methoxy-3-oxopropanoyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl propanedioate
CID 155156548
2-O-[2-[(2-ethoxy-2-oxoacetyl)oxymethyl]-2-(2-methylprop-2-enoyloxymethyl)-3-[2-[3-(2-methylprop-2-enoyloxy)propyl]-4-[4-[2-(4-octylphenyl)ethyl]phenyl]phenoxy]propyl] 1-O-ethyl oxalate
CID 155156426
4-O-[2-[[4-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2,5-bis(2-methylprop-2-enoyloxy)phenyl]phenoxy]methyl]-2-[[(E)-4-methoxy-4-oxobut-2-enoyl]oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl (E)-but-2-enedioate;4-O-[2-[[4-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2-(2-methylprop-2-enoyloxymethyl)phenyl]phenoxy]methyl]-2-[[(E)-4-methoxy-4-oxobut-2-enoyl]oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl (E)-but-2-enedioate;1-O-[2-[[4-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2-(2-methylprop-2-enoyloxy)phenyl]phenoxy]methyl]-2-[[(E)-4-methoxy-4-oxobut-2-enoyl]oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 4-O-methyl 2-methylidenebutanedioate;4-O-[2-[[(E)-4-methoxy-4-oxobut-2-enoyl]oxymethyl]-2-(2-methylprop-2-enoyloxymethyl)-3-[2-[3-(2-methylprop-2-enoyloxy)propyl]-4-[4-[2-(4-octylphenyl)ethyl]phenyl]phenoxy]propyl] 1-O-methyl (E)-but-2-enedioate
CID 158848677
2-O-[2-[[5-ethyl-2-[3-(2-methylprop-2-enoyloxy)propyl]-4-[4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl]phenoxy]methyl]-2-[(2-methoxy-2-oxoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl oxalate
CID 155156342
[2-[[4-(2,6-difluoro-4-heptylphenyl)-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate;[2-[[4-(3,5-difluoro-4-hexoxyphenyl)-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate;[2-[[4-(2-fluoro-4-nonylphenyl)-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate;[2-[[4-(3-fluoro-4-octoxyphenyl)-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate
CID 158435911
3-O-[2-[[5-ethyl-4-[2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(3-methoxy-3-oxopropanoyl)oxymethyl]-4-(2-methylprop-2-enoyloxy)butyl] 1-O-methyl propanedioate
CID 155156094
3-[5-[4-(2-fluoro-4-pentylphenyl)phenyl]-2-(2-hydroxyethoxy)phenyl]propyl 2-methylprop-2-enoate
CID 134193418

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-[[5-ethyl-4-(2-fluoro-4-heptylphenyl)-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[[(E)-4-methoxy-4-oxobut-2-enoyl]oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl (E)-but-2-enedioate?
The IUPAC name of 4-O-[2-[[5-ethyl-4-(2-fluoro-4-heptylphenyl)-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[[(E)-4-methoxy-4-oxobut-2-enoyl]oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl (E)-but-2-enedioate (CID 155156801) is 4-O-[2-[[5-ethyl-4-(2-fluoro-4-heptylphenyl)-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[[(E)-4-methoxy-4-oxobut-2-enoyl]oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-[2-[[5-ethyl-4-(2-fluoro-4-heptylphenyl)-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[[(E)-4-methoxy-4-oxobut-2-enoyl]oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-[2-[[5-ethyl-4-(2-fluoro-4-heptylphenyl)-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[[(E)-4-methoxy-4-oxobut-2-enoyl]oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl (E)-but-2-enedioate is C=C(C)C(=O)OCCCc1cc(-c2ccc(CCCCCCC)cc2F)c(CC)cc1OCC(COC(=O)/C=C/C(=O)OC)(COC(=O)/C=C/C(=O)OC)COC(=O)C(=C)C.
What is the InChIKey of 4-O-[2-[[5-ethyl-4-(2-fluoro-4-heptylphenyl)-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[[(E)-4-methoxy-4-oxobut-2-enoyl]oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl (E)-but-2-enedioate?
The InChIKey is OLPYMUINCGKJFA-DQPVQCHKSA-N. The full InChI is InChI=1S/C47H59FO13/c1-9-11-12-13-14-16-34-18-19-37(39(48)25-34)38-26-36(17-15-24-57-45(53)32(3)4)40(27-35(38)10-2)58-28-47(31-61-46(54)33(5)6,29-59-43(51)22-20-41(49)55-7)30-60-44(52)23-21-42(50)56-8/h18-23,25-27H,3,5,9-17,24,28-31H2,1-2,4,6-8H3/b22-20+,23-21+.
What are the key properties of 4-O-[2-[[5-ethyl-4-(2-fluoro-4-heptylphenyl)-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[[(E)-4-methoxy-4-oxobut-2-enoyl]oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl (E)-but-2-enedioate?
4-O-[2-[[5-ethyl-4-(2-fluoro-4-heptylphenyl)-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[[(E)-4-methoxy-4-oxobut-2-enoyl]oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl (E)-but-2-enedioate has a molecular weight of 850.97 g/mol, XLogP of 7.65, 27 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-[[5-ethyl-4-(2-fluoro-4-heptylphenyl)-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[[(E)-4-methoxy-4-oxobut-2-enoyl]oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl (E)-but-2-enedioate is sourced from PubChem (CID 155156801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).