4-[5-[2-ethyl-4-[4-(4-undecylcyclohexyl)phenyl]phenyl]-2-[[5-(2-methylprop-2-enoyloxymethyl)-2-oxo-1,3-dioxan-5-yl]methoxy]phenyl]butyl 2-methylprop-2-enoate

C55H74O8 — CID 147657659

IUPAC4-[5-[2-ethyl-4-[4-(4-undecylcyclohexyl)phenyl]phenyl]-2-[[5-(2-methylprop-2-enoyloxymethyl)-2-oxo-1,3-dioxan-5-yl]methoxy]phenyl]butyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCc1cc(-c2ccc(-c3ccc(C4CCC(CCCCCCCCCCC)CC4)cc3)cc2CC)ccc1OCC1(COC(=O)C(=C)C)COC(=O)OC1
InChIInChI=1S/C55H74O8/c1-7-9-10-11-12-13-14-15-16-19-42-21-23-44(24-22-42)45-25-27-46(28-26-45)47-29-31-50(43(8-2)34-47)48-30-32-51(49(35-48)20-17-18-33-59-52(56)40(3)4)60-36-55(37-61-53(57)41(5)6)38-62-54(58)63-39-55/h25-32,34-35,42,44H,3,5,7-24,33,36-39H2,1-2,4,6H3
InChIKeyGKSODDGWTJDBSG-UHFFFAOYSA-N
MW863.19 g/mol
LogP13.87
Rot. Bonds26

About 4-[5-[2-ethyl-4-[4-(4-undecylcyclohexyl)phenyl]phenyl]-2-[[5-(2-methylprop-2-enoyloxymethyl)-2-oxo-1,3-dioxan-5-yl]methoxy]phenyl]butyl 2-methylprop-2-enoate

4-[5-[2-ethyl-4-[4-(4-undecylcyclohexyl)phenyl]phenyl]-2-[[5-(2-methylprop-2-enoyloxymethyl)-2-oxo-1,3-dioxan-5-yl]methoxy]phenyl]butyl 2-methylprop-2-enoate (PubChem CID 147657659) has the molecular formula C55H74O8 and a molecular weight of 863.19 g/mol. Its IUPAC name is 4-[5-[2-ethyl-4-[4-(4-undecylcyclohexyl)phenyl]phenyl]-2-[[5-(2-methylprop-2-enoyloxymethyl)-2-oxo-1,3-dioxan-5-yl]methoxy]phenyl]butyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name4-[5-[2-ethyl-4-[4-(4-undecylcyclohexyl)phenyl]phenyl]-2-[[5-(2-methylprop-2-enoyloxymethyl)-2-oxo-1,3-dioxan-5-yl]methoxy]phenyl]butyl 2-methylprop-2-enoate
PubChem CID147657659
Molecular FormulaC55H74O8
Molecular Weight863.19 g/mol
Exact Mass862.54
IUPAC Name4-[5-[2-ethyl-4-[4-(4-undecylcyclohexyl)phenyl]phenyl]-2-[[5-(2-methylprop-2-enoyloxymethyl)-2-oxo-1,3-dioxan-5-yl]methoxy]phenyl]butyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCc1cc(-c2ccc(-c3ccc(C4CCC(CCCCCCCCCCC)CC4)cc3)cc2CC)ccc1OCC1(COC(=O)C(=C)C)COC(=O)OC1
InChIInChI=1S/C55H74O8/c1-7-9-10-11-12-13-14-15-16-19-42-21-23-44(24-22-42)45-25-27-46(28-26-45)47-29-31-50(43(8-2)34-47)48-30-32-51(49(35-48)20-17-18-33-59-52(56)40(3)4)60-36-55(37-61-53(57)41(5)6)38-62-54(58)63-39-55/h25-32,34-35,42,44H,3,5,7-24,33,36-39H2,1-2,4,6H3
InChIKeyGKSODDGWTJDBSG-UHFFFAOYSA-N
XLogP13.87
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds26
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.19
LogP ≤ 513.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[5-[2-ethyl-4-[4-(4-undecylcyclohexyl)phenyl]phenyl]-2-[[5-(2-methylprop-2-enoyloxymethyl)-2-oxo-1,3-dioxan-5-yl]methoxy]phenyl]butyl 2-methylprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate
CID 126701622
3-[4-ethyl-5-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2-[[5-(2-methylprop-2-enoyloxymethyl)-2-oxo-1,3-dioxan-5-yl]methoxy]phenyl]propyl 2-methylprop-2-enoate;3-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenol
CID 158113163
3-[2-[2,2-bis(hydroxymethyl)butoxy]-5-[4-[4-(4-butylcyclohexyl)phenyl]-2-ethylphenyl]phenyl]propyl 2-methylprop-2-enoate
CID 163298280
2-[5-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[4-hydroxy-3-(hydroxymethyl)butoxy]phenyl]ethyl 2-methylprop-2-enoate
CID 138735535
2-[5-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-2-(2-hydroxyethoxy)phenyl]ethyl 2-methylprop-2-enoate
CID 134193415
3-[5-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[2-(2-methylprop-2-enoyloxymethyl)-3-(2-oxo-1,3-dioxan-5-yl)-2-[(2-oxo-1,3-dioxan-5-yl)methyl]propoxy]-3-[3-(2-oxo-1,3-dioxan-5-yl)propyl]phenyl]propyl 2-methylprop-2-enoate
CID 155300525
3-[5-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2-(2-hydroxyethoxy)phenyl]propyl 2-methylprop-2-enoate
CID 134193422
3-[5-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]-3-(3-hydroxypropyl)phenyl]propyl 2-methylprop-2-enoate
CID 155300549
4-O-[2-[[4-[2-ethyl-4-(4-heptylcyclohexyl)phenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(4-methoxy-4-oxobutanoyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl butanedioate
CID 155156729
2-O-[2-[[4-[4-[2,6-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-ethylphenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[[2-(2-methoxyethoxy)-2-oxoacetyl]oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-(2-methoxyethyl) oxalate
CID 155156295
3-[2-[3,3-bis(hydroxymethyl)octoxy]-5-[2-ethyl-4-[4-(4-methylcyclohexyl)phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate
CID 138735553
[2-[[4-[4-[2,6-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-ethylphenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)-3-(2-oxobutanoyloxy)propyl] 2-oxobutanoate
CID 155156434

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-ethyl-4-[4-(4-undecylcyclohexyl)phenyl]phenyl]-2-[[5-(2-methylprop-2-enoyloxymethyl)-2-oxo-1,3-dioxan-5-yl]methoxy]phenyl]butyl 2-methylprop-2-enoate?
The IUPAC name of 4-[5-[2-ethyl-4-[4-(4-undecylcyclohexyl)phenyl]phenyl]-2-[[5-(2-methylprop-2-enoyloxymethyl)-2-oxo-1,3-dioxan-5-yl]methoxy]phenyl]butyl 2-methylprop-2-enoate (CID 147657659) is 4-[5-[2-ethyl-4-[4-(4-undecylcyclohexyl)phenyl]phenyl]-2-[[5-(2-methylprop-2-enoyloxymethyl)-2-oxo-1,3-dioxan-5-yl]methoxy]phenyl]butyl 2-methylprop-2-enoate.
What is the SMILES notation for 4-[5-[2-ethyl-4-[4-(4-undecylcyclohexyl)phenyl]phenyl]-2-[[5-(2-methylprop-2-enoyloxymethyl)-2-oxo-1,3-dioxan-5-yl]methoxy]phenyl]butyl 2-methylprop-2-enoate?
The canonical SMILES for 4-[5-[2-ethyl-4-[4-(4-undecylcyclohexyl)phenyl]phenyl]-2-[[5-(2-methylprop-2-enoyloxymethyl)-2-oxo-1,3-dioxan-5-yl]methoxy]phenyl]butyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCc1cc(-c2ccc(-c3ccc(C4CCC(CCCCCCCCCCC)CC4)cc3)cc2CC)ccc1OCC1(COC(=O)C(=C)C)COC(=O)OC1.
What is the InChIKey of 4-[5-[2-ethyl-4-[4-(4-undecylcyclohexyl)phenyl]phenyl]-2-[[5-(2-methylprop-2-enoyloxymethyl)-2-oxo-1,3-dioxan-5-yl]methoxy]phenyl]butyl 2-methylprop-2-enoate?
The InChIKey is GKSODDGWTJDBSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H74O8/c1-7-9-10-11-12-13-14-15-16-19-42-21-23-44(24-22-42)45-25-27-46(28-26-45)47-29-31-50(43(8-2)34-47)48-30-32-51(49(35-48)20-17-18-33-59-52(56)40(3)4)60-36-55(37-61-53(57)41(5)6)38-62-54(58)63-39-55/h25-32,34-35,42,44H,3,5,7-24,33,36-39H2,1-2,4,6H3.
What are the key properties of 4-[5-[2-ethyl-4-[4-(4-undecylcyclohexyl)phenyl]phenyl]-2-[[5-(2-methylprop-2-enoyloxymethyl)-2-oxo-1,3-dioxan-5-yl]methoxy]phenyl]butyl 2-methylprop-2-enoate?
4-[5-[2-ethyl-4-[4-(4-undecylcyclohexyl)phenyl]phenyl]-2-[[5-(2-methylprop-2-enoyloxymethyl)-2-oxo-1,3-dioxan-5-yl]methoxy]phenyl]butyl 2-methylprop-2-enoate has a molecular weight of 863.19 g/mol, XLogP of 13.87, 26 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-ethyl-4-[4-(4-undecylcyclohexyl)phenyl]phenyl]-2-[[5-(2-methylprop-2-enoyloxymethyl)-2-oxo-1,3-dioxan-5-yl]methoxy]phenyl]butyl 2-methylprop-2-enoate is sourced from PubChem (CID 147657659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).