[5-[3-(4-hexylphenoxy)propyl]-2-[4-[2-(2-methylprop-2-enoyloxymethyl)-3-(2-oxopropanoyloxy)-2-(2-oxopropanoyloxymethyl)propoxy]phenyl]phenyl]methyl 2-methylprop-2-enoate

C47H56O12 — CID 155156142

IUPAC[5-[3-(4-hexylphenoxy)propyl]-2-[4-[2-(2-methylprop-2-enoyloxymethyl)-3-(2-oxopropanoyloxy)-2-(2-oxopropanoyloxymethyl)propoxy]phenyl]phenyl]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCc1cc(CCCOc2ccc(CCCCCC)cc2)ccc1-c1ccc(OCC(COC(=O)C(=C)C)(COC(=O)C(C)=O)COC(=O)C(C)=O)cc1
InChIInChI=1S/C47H56O12/c1-8-9-10-11-13-36-15-20-40(21-16-36)54-25-12-14-37-17-24-42(39(26-37)27-55-43(50)32(2)3)38-18-22-41(23-19-38)56-28-47(29-57-44(51)33(4)5,30-58-45(52)34(6)48)31-59-46(53)35(7)49/h15-24,26H,2,4,8-14,25,27-31H2,1,3,5-7H3
InChIKeyJFACPLNYJRSOTO-UHFFFAOYSA-N
MW812.95 g/mol
LogP7.86
Rot. Bonds26

About [5-[3-(4-hexylphenoxy)propyl]-2-[4-[2-(2-methylprop-2-enoyloxymethyl)-3-(2-oxopropanoyloxy)-2-(2-oxopropanoyloxymethyl)propoxy]phenyl]phenyl]methyl 2-methylprop-2-enoate

[5-[3-(4-hexylphenoxy)propyl]-2-[4-[2-(2-methylprop-2-enoyloxymethyl)-3-(2-oxopropanoyloxy)-2-(2-oxopropanoyloxymethyl)propoxy]phenyl]phenyl]methyl 2-methylprop-2-enoate (PubChem CID 155156142) has the molecular formula C47H56O12 and a molecular weight of 812.95 g/mol. Its IUPAC name is [5-[3-(4-hexylphenoxy)propyl]-2-[4-[2-(2-methylprop-2-enoyloxymethyl)-3-(2-oxopropanoyloxy)-2-(2-oxopropanoyloxymethyl)propoxy]phenyl]phenyl]methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name[5-[3-(4-hexylphenoxy)propyl]-2-[4-[2-(2-methylprop-2-enoyloxymethyl)-3-(2-oxopropanoyloxy)-2-(2-oxopropanoyloxymethyl)propoxy]phenyl]phenyl]methyl 2-methylprop-2-enoate
PubChem CID155156142
Molecular FormulaC47H56O12
Molecular Weight812.95 g/mol
Exact Mass812.38
IUPAC Name[5-[3-(4-hexylphenoxy)propyl]-2-[4-[2-(2-methylprop-2-enoyloxymethyl)-3-(2-oxopropanoyloxy)-2-(2-oxopropanoyloxymethyl)propoxy]phenyl]phenyl]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCc1cc(CCCOc2ccc(CCCCCC)cc2)ccc1-c1ccc(OCC(COC(=O)C(=C)C)(COC(=O)C(C)=O)COC(=O)C(C)=O)cc1
InChIInChI=1S/C47H56O12/c1-8-9-10-11-13-36-15-20-40(21-16-36)54-25-12-14-37-17-24-42(39(26-37)27-55-43(50)32(2)3)38-18-22-41(23-19-38)56-28-47(29-57-44(51)33(4)5,30-58-45(52)34(6)48)31-59-46(53)35(7)49/h15-24,26H,2,4,8-14,25,27-31H2,1,3,5-7H3
InChIKeyJFACPLNYJRSOTO-UHFFFAOYSA-N
XLogP7.86
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds26
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500812.95
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[2-[[4-[4-[3-(4-hexylphenoxy)propyl]-2-(2-methylprop-2-enoyloxymethyl)phenyl]phenoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate
CID 155156566
2-O-[2-[(2-ethoxy-2-oxoacetyl)oxymethyl]-2-[[4-[4-(2-fluoro-4-heptylphenyl)-2-(2-methylprop-2-enoyloxymethyl)phenyl]phenoxy]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-ethyl oxalate
CID 155156624
[2-[3-fluoro-4-[4-(2-hydroxyethoxy)phenyl]phenyl]-5-heptylphenyl]methyl 2-methylprop-2-enoate
CID 134193728
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
2-[5-decyl-2-[4-(3-hydroxypropyl)phenyl]phenyl]ethyl 2-methylprop-2-enoate
CID 134193213
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
[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-(2-hydroxyethoxy)phenyl]methyl 2-methylprop-2-enoate
CID 134193399
2-O-[2-[(2-methoxy-2-oxoacetyl)oxymethyl]-2-(2-methylprop-2-enoyloxymethyl)-3-[4-[4-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]phenoxy]propyl] 1-O-methyl oxalate
CID 170291208
[5-(hydroxymethyl)-2-(4-propylphenyl)phenyl]methyl 2-methylprop-2-enoate
CID 134193104
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
2-[2-[2-[2-[2-(4-nonylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 100958381
[5-(3-fluoropropyl)-2-[4-(2-hydroxyethyl)phenyl]phenyl]methyl 2-methylprop-2-enoate
CID 134193218

Frequently Asked Questions

What is the IUPAC name of [5-[3-(4-hexylphenoxy)propyl]-2-[4-[2-(2-methylprop-2-enoyloxymethyl)-3-(2-oxopropanoyloxy)-2-(2-oxopropanoyloxymethyl)propoxy]phenyl]phenyl]methyl 2-methylprop-2-enoate?
The IUPAC name of [5-[3-(4-hexylphenoxy)propyl]-2-[4-[2-(2-methylprop-2-enoyloxymethyl)-3-(2-oxopropanoyloxy)-2-(2-oxopropanoyloxymethyl)propoxy]phenyl]phenyl]methyl 2-methylprop-2-enoate (CID 155156142) is [5-[3-(4-hexylphenoxy)propyl]-2-[4-[2-(2-methylprop-2-enoyloxymethyl)-3-(2-oxopropanoyloxy)-2-(2-oxopropanoyloxymethyl)propoxy]phenyl]phenyl]methyl 2-methylprop-2-enoate.
What is the SMILES notation for [5-[3-(4-hexylphenoxy)propyl]-2-[4-[2-(2-methylprop-2-enoyloxymethyl)-3-(2-oxopropanoyloxy)-2-(2-oxopropanoyloxymethyl)propoxy]phenyl]phenyl]methyl 2-methylprop-2-enoate?
The canonical SMILES for [5-[3-(4-hexylphenoxy)propyl]-2-[4-[2-(2-methylprop-2-enoyloxymethyl)-3-(2-oxopropanoyloxy)-2-(2-oxopropanoyloxymethyl)propoxy]phenyl]phenyl]methyl 2-methylprop-2-enoate is C=C(C)C(=O)OCc1cc(CCCOc2ccc(CCCCCC)cc2)ccc1-c1ccc(OCC(COC(=O)C(=C)C)(COC(=O)C(C)=O)COC(=O)C(C)=O)cc1.
What is the InChIKey of [5-[3-(4-hexylphenoxy)propyl]-2-[4-[2-(2-methylprop-2-enoyloxymethyl)-3-(2-oxopropanoyloxy)-2-(2-oxopropanoyloxymethyl)propoxy]phenyl]phenyl]methyl 2-methylprop-2-enoate?
The InChIKey is JFACPLNYJRSOTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H56O12/c1-8-9-10-11-13-36-15-20-40(21-16-36)54-25-12-14-37-17-24-42(39(26-37)27-55-43(50)32(2)3)38-18-22-41(23-19-38)56-28-47(29-57-44(51)33(4)5,30-58-45(52)34(6)48)31-59-46(53)35(7)49/h15-24,26H,2,4,8-14,25,27-31H2,1,3,5-7H3.
What are the key properties of [5-[3-(4-hexylphenoxy)propyl]-2-[4-[2-(2-methylprop-2-enoyloxymethyl)-3-(2-oxopropanoyloxy)-2-(2-oxopropanoyloxymethyl)propoxy]phenyl]phenyl]methyl 2-methylprop-2-enoate?
[5-[3-(4-hexylphenoxy)propyl]-2-[4-[2-(2-methylprop-2-enoyloxymethyl)-3-(2-oxopropanoyloxy)-2-(2-oxopropanoyloxymethyl)propoxy]phenyl]phenyl]methyl 2-methylprop-2-enoate has a molecular weight of 812.95 g/mol, XLogP of 7.86, 26 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-(4-hexylphenoxy)propyl]-2-[4-[2-(2-methylprop-2-enoyloxymethyl)-3-(2-oxopropanoyloxy)-2-(2-oxopropanoyloxymethyl)propoxy]phenyl]phenyl]methyl 2-methylprop-2-enoate is sourced from PubChem (CID 155156142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).