3-[2-ethyl-4-[3-[3-ethyl-4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]-5-(2-methylprop-2-enoyloxy)phenyl]phenoxy]propyl 2-methylprop-2-enoate

C40H46O8 — CID 118369282

IUPAC3-[2-ethyl-4-[3-[3-ethyl-4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]-5-(2-methylprop-2-enoyloxy)phenyl]phenoxy]propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCOc1ccc(-c2cc(OC(=O)C(=C)C)cc(-c3ccc(OCCCOC(=O)C(=C)C)c(CC)c3)c2)cc1CC
InChIInChI=1S/C40H46O8/c1-9-29-21-31(13-15-36(29)44-17-11-19-46-38(41)26(3)4)33-23-34(25-35(24-33)48-40(43)28(7)8)32-14-16-37(30(10-2)22-32)45-18-12-20-47-39(42)27(5)6/h13-16,21-25H,3,5,7,9-12,17-20H2,1-2,4,6,8H3
InChIKeyRJAPPDVZERTVDD-UHFFFAOYSA-N
MW654.80 g/mol
LogP8.40
Rot. Bonds18

About 3-[2-ethyl-4-[3-[3-ethyl-4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]-5-(2-methylprop-2-enoyloxy)phenyl]phenoxy]propyl 2-methylprop-2-enoate

3-[2-ethyl-4-[3-[3-ethyl-4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]-5-(2-methylprop-2-enoyloxy)phenyl]phenoxy]propyl 2-methylprop-2-enoate (PubChem CID 118369282) has the molecular formula C40H46O8 and a molecular weight of 654.80 g/mol. Its IUPAC name is 3-[2-ethyl-4-[3-[3-ethyl-4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]-5-(2-methylprop-2-enoyloxy)phenyl]phenoxy]propyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name3-[2-ethyl-4-[3-[3-ethyl-4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]-5-(2-methylprop-2-enoyloxy)phenyl]phenoxy]propyl 2-methylprop-2-enoate
PubChem CID118369282
Molecular FormulaC40H46O8
Molecular Weight654.80 g/mol
Exact Mass654.32
IUPAC Name3-[2-ethyl-4-[3-[3-ethyl-4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]-5-(2-methylprop-2-enoyloxy)phenyl]phenoxy]propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCOc1ccc(-c2cc(OC(=O)C(=C)C)cc(-c3ccc(OCCCOC(=O)C(=C)C)c(CC)c3)c2)cc1CC
InChIInChI=1S/C40H46O8/c1-9-29-21-31(13-15-36(29)44-17-11-19-46-38(41)26(3)4)33-23-34(25-35(24-33)48-40(43)28(7)8)32-14-16-37(30(10-2)22-32)45-18-12-20-47-39(42)27(5)6/h13-16,21-25H,3,5,7,9-12,17-20H2,1-2,4,6,8H3
InChIKeyRJAPPDVZERTVDD-UHFFFAOYSA-N
XLogP8.40
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.80
LogP ≤ 58.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[2-ethyl-4-[3-[3-ethyl-4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]-5-(2-methylprop-2-enoyloxy)phenyl]phenoxy]propyl 2-methylprop-2-enoate with MolForge

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Related Compounds

3-[2-methyl-4-[3-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenoxy]propyl 2-methylprop-2-enoate
CID 170186197
2-[4-[3-[3-amino-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-5-(2-methylprop-2-enoyloxy)phenyl]-2-methylphenoxy]ethyl 2-methylprop-2-enoate
CID 163857944
[3-[4-[3-(4-methylphenyl)-5-(2-methylprop-2-enoyloxy)phenyl]phenoxy]-3-oxopropyl] 2-methylprop-2-enoate
CID 126738409
2-[2-(2-hydroxyethoxy)-5-naphthalen-2-ylphenyl]ethyl 2-methylprop-2-enoate
CID 134201092
[4-[3-ethyl-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2,2-dimethylpropanoate
CID 174141964
2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]ethyl 2,2-dimethylpropanoate
CID 126565398
2-[3-(2-methylprop-2-enoyloxy)-5-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate
CID 135209308
3-[2-(2-methylprop-2-enoyloxymethyl)phenoxy]propyl 2-methylprop-2-enoate
CID 118333825
2-[2-[3-[3-amino-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-5-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-2-oxoethoxy]ethyl 2-methylprop-2-enoate
CID 163793729
[2-(2-hydroxyethoxy)-5-(4-phenylphenyl)phenyl]methyl 2-methylprop-2-enoate
CID 134200774
[4-[4-(2-methylprop-2-enoyloxy)-3-octadecylphenyl]phenyl] 2-methylprop-2-enoate
CID 154596484
[4-butoxy-2,5-bis[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylpropanoate
CID 121336175

Frequently Asked Questions

What is the IUPAC name of 3-[2-ethyl-4-[3-[3-ethyl-4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]-5-(2-methylprop-2-enoyloxy)phenyl]phenoxy]propyl 2-methylprop-2-enoate?
The IUPAC name of 3-[2-ethyl-4-[3-[3-ethyl-4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]-5-(2-methylprop-2-enoyloxy)phenyl]phenoxy]propyl 2-methylprop-2-enoate (CID 118369282) is 3-[2-ethyl-4-[3-[3-ethyl-4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]-5-(2-methylprop-2-enoyloxy)phenyl]phenoxy]propyl 2-methylprop-2-enoate.
What is the SMILES notation for 3-[2-ethyl-4-[3-[3-ethyl-4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]-5-(2-methylprop-2-enoyloxy)phenyl]phenoxy]propyl 2-methylprop-2-enoate?
The canonical SMILES for 3-[2-ethyl-4-[3-[3-ethyl-4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]-5-(2-methylprop-2-enoyloxy)phenyl]phenoxy]propyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCOc1ccc(-c2cc(OC(=O)C(=C)C)cc(-c3ccc(OCCCOC(=O)C(=C)C)c(CC)c3)c2)cc1CC.
What is the InChIKey of 3-[2-ethyl-4-[3-[3-ethyl-4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]-5-(2-methylprop-2-enoyloxy)phenyl]phenoxy]propyl 2-methylprop-2-enoate?
The InChIKey is RJAPPDVZERTVDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46O8/c1-9-29-21-31(13-15-36(29)44-17-11-19-46-38(41)26(3)4)33-23-34(25-35(24-33)48-40(43)28(7)8)32-14-16-37(30(10-2)22-32)45-18-12-20-47-39(42)27(5)6/h13-16,21-25H,3,5,7,9-12,17-20H2,1-2,4,6,8H3.
What are the key properties of 3-[2-ethyl-4-[3-[3-ethyl-4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]-5-(2-methylprop-2-enoyloxy)phenyl]phenoxy]propyl 2-methylprop-2-enoate?
3-[2-ethyl-4-[3-[3-ethyl-4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]-5-(2-methylprop-2-enoyloxy)phenyl]phenoxy]propyl 2-methylprop-2-enoate has a molecular weight of 654.80 g/mol, XLogP of 8.40, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-ethyl-4-[3-[3-ethyl-4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]-5-(2-methylprop-2-enoyloxy)phenyl]phenoxy]propyl 2-methylprop-2-enoate is sourced from PubChem (CID 118369282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).