[4-[1-[2,3-diethoxy-4-(2-methylprop-2-enoyloxy)phenyl]-1-phenylethyl]-2,3-diethoxyphenyl] 2-methylprop-2-enoate

C36H42O8 — CID 158869616

IUPAC[4-[1-[2,3-diethoxy-4-(2-methylprop-2-enoyloxy)phenyl]-1-phenylethyl]-2,3-diethoxyphenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(C(C)(c2ccccc2)c2ccc(OC(=O)C(=C)C)c(OCC)c2OCC)c(OCC)c1OCC
InChIInChI=1S/C36H42O8/c1-10-39-30-26(19-21-28(32(30)41-12-3)43-34(37)23(5)6)36(9,25-17-15-14-16-18-25)27-20-22-29(44-35(38)24(7)8)33(42-13-4)31(27)40-11-2/h14-22H,5,7,10-13H2,1-4,6,8-9H3
InChIKeyJBRHTPNQVJHTDL-UHFFFAOYSA-N
MW602.72 g/mol
LogP7.60
Rot. Bonds15

About [4-[1-[2,3-diethoxy-4-(2-methylprop-2-enoyloxy)phenyl]-1-phenylethyl]-2,3-diethoxyphenyl] 2-methylprop-2-enoate

[4-[1-[2,3-diethoxy-4-(2-methylprop-2-enoyloxy)phenyl]-1-phenylethyl]-2,3-diethoxyphenyl] 2-methylprop-2-enoate (PubChem CID 158869616) has the molecular formula C36H42O8 and a molecular weight of 602.72 g/mol. Its IUPAC name is [4-[1-[2,3-diethoxy-4-(2-methylprop-2-enoyloxy)phenyl]-1-phenylethyl]-2,3-diethoxyphenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-[1-[2,3-diethoxy-4-(2-methylprop-2-enoyloxy)phenyl]-1-phenylethyl]-2,3-diethoxyphenyl] 2-methylprop-2-enoate
PubChem CID158869616
Molecular FormulaC36H42O8
Molecular Weight602.72 g/mol
Exact Mass602.29
IUPAC Name[4-[1-[2,3-diethoxy-4-(2-methylprop-2-enoyloxy)phenyl]-1-phenylethyl]-2,3-diethoxyphenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(C(C)(c2ccccc2)c2ccc(OC(=O)C(=C)C)c(OCC)c2OCC)c(OCC)c1OCC
InChIInChI=1S/C36H42O8/c1-10-39-30-26(19-21-28(32(30)41-12-3)43-34(37)23(5)6)36(9,25-17-15-14-16-18-25)27-20-22-29(44-35(38)24(7)8)33(42-13-4)31(27)40-11-2/h14-22H,5,7,10-13H2,1-4,6,8-9H3
InChIKeyJBRHTPNQVJHTDL-UHFFFAOYSA-N
XLogP7.60
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.72
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

[6-[1-[3,4-diethoxy-2-(2-methylprop-2-enoyloxy)phenyl]propyl]-2,3-diethoxyphenyl] 2-methylprop-2-enoate
CID 67798557
[4-[1-[4-(2-methylprop-2-enoyloxy)-3-phenylphenyl]-1-(4-phenylphenyl)ethyl]-2-phenylphenyl] 2-methylprop-2-enoate
CID 135225860
[3-ethoxy-4-[2-[2-ethoxy-4-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenyl] 2-methylprop-2-enoate
CID 24821962
(2-hydroxy-2-phenylpropyl) 2-methylprop-2-enoate
CID 122518351
[2,3,6-triethoxy-4-[9-[2,3,5-triethoxy-4-(2-methylprop-2-enoyloxy)phenyl]fluoren-9-yl]phenyl] 2-methylprop-2-enoate
CID 87448243
ethane;naphthalen-1-yl 2-methylprop-2-enoate
CID 91365419
[4-hydroxy-2-(2-hydroxypropan-2-yl)phenyl] 2-methylprop-2-enoate
CID 90250863
(4-ethoxyphenyl) 2-methylprop-2-enoate
CID 54374861
(4-chloronaphthalen-1-yl) 2-methylprop-2-enoate
CID 13195611
[1-[2-(2-methylprop-2-enoyloxy)naphthalen-1-yl]naphthalen-2-yl] 2-methylprop-2-enoate
CID 58341857
ethoxybenzene;ethyl 2-methylprop-2-enoate
CID 175299667
(2-acetyloxynaphthalen-1-yl) 2-methylprop-2-enoate
CID 150370008

Frequently Asked Questions

What is the IUPAC name of [4-[1-[2,3-diethoxy-4-(2-methylprop-2-enoyloxy)phenyl]-1-phenylethyl]-2,3-diethoxyphenyl] 2-methylprop-2-enoate?
The IUPAC name of [4-[1-[2,3-diethoxy-4-(2-methylprop-2-enoyloxy)phenyl]-1-phenylethyl]-2,3-diethoxyphenyl] 2-methylprop-2-enoate (CID 158869616) is [4-[1-[2,3-diethoxy-4-(2-methylprop-2-enoyloxy)phenyl]-1-phenylethyl]-2,3-diethoxyphenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-[1-[2,3-diethoxy-4-(2-methylprop-2-enoyloxy)phenyl]-1-phenylethyl]-2,3-diethoxyphenyl] 2-methylprop-2-enoate?
The canonical SMILES for [4-[1-[2,3-diethoxy-4-(2-methylprop-2-enoyloxy)phenyl]-1-phenylethyl]-2,3-diethoxyphenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccc(C(C)(c2ccccc2)c2ccc(OC(=O)C(=C)C)c(OCC)c2OCC)c(OCC)c1OCC.
What is the InChIKey of [4-[1-[2,3-diethoxy-4-(2-methylprop-2-enoyloxy)phenyl]-1-phenylethyl]-2,3-diethoxyphenyl] 2-methylprop-2-enoate?
The InChIKey is JBRHTPNQVJHTDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42O8/c1-10-39-30-26(19-21-28(32(30)41-12-3)43-34(37)23(5)6)36(9,25-17-15-14-16-18-25)27-20-22-29(44-35(38)24(7)8)33(42-13-4)31(27)40-11-2/h14-22H,5,7,10-13H2,1-4,6,8-9H3.
What are the key properties of [4-[1-[2,3-diethoxy-4-(2-methylprop-2-enoyloxy)phenyl]-1-phenylethyl]-2,3-diethoxyphenyl] 2-methylprop-2-enoate?
[4-[1-[2,3-diethoxy-4-(2-methylprop-2-enoyloxy)phenyl]-1-phenylethyl]-2,3-diethoxyphenyl] 2-methylprop-2-enoate has a molecular weight of 602.72 g/mol, XLogP of 7.60, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[2,3-diethoxy-4-(2-methylprop-2-enoyloxy)phenyl]-1-phenylethyl]-2,3-diethoxyphenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 158869616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).