[4-[2-[3-methyl-2,6-di(prop-2-enoyloxy)-4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]ethenyl]phenyl] prop-2-enoate

C35H26O8 — CID 123652834

IUPAC[4-[2-[3-methyl-2,6-di(prop-2-enoyloxy)-4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]ethenyl]phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(C#Cc2cc(OC(=O)C=C)c(C=Cc3ccc(OC(=O)C=C)cc3)c(OC(=O)C=C)c2C)cc1
InChIInChI=1S/C35H26O8/c1-6-31(36)40-27-17-11-24(12-18-27)10-16-26-22-30(42-33(38)8-3)29(35(23(26)5)43-34(39)9-4)21-15-25-13-19-28(20-14-25)41-32(37)7-2/h6-9,11-15,17-22H,1-4H2,5H3
InChIKeySZMMUIJWTFNPNT-UHFFFAOYSA-N
MW574.59 g/mol
LogP5.93
Rot. Bonds10

About [4-[2-[3-methyl-2,6-di(prop-2-enoyloxy)-4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]ethenyl]phenyl] prop-2-enoate

[4-[2-[3-methyl-2,6-di(prop-2-enoyloxy)-4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]ethenyl]phenyl] prop-2-enoate (PubChem CID 123652834) has the molecular formula C35H26O8 and a molecular weight of 574.59 g/mol. Its IUPAC name is [4-[2-[3-methyl-2,6-di(prop-2-enoyloxy)-4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]ethenyl]phenyl] prop-2-enoate.

Molecular Properties

Compound Name[4-[2-[3-methyl-2,6-di(prop-2-enoyloxy)-4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]ethenyl]phenyl] prop-2-enoate
PubChem CID123652834
Molecular FormulaC35H26O8
Molecular Weight574.59 g/mol
Exact Mass574.16
IUPAC Name[4-[2-[3-methyl-2,6-di(prop-2-enoyloxy)-4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]ethenyl]phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(C#Cc2cc(OC(=O)C=C)c(C=Cc3ccc(OC(=O)C=C)cc3)c(OC(=O)C=C)c2C)cc1
InChIInChI=1S/C35H26O8/c1-6-31(36)40-27-17-11-24(12-18-27)10-16-26-22-30(42-33(38)8-3)29(35(23(26)5)43-34(39)9-4)21-15-25-13-19-28(20-14-25)41-32(37)7-2/h6-9,11-15,17-22H,1-4H2,5H3
InChIKeySZMMUIJWTFNPNT-UHFFFAOYSA-N
XLogP5.93
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.59
LogP ≤ 55.93
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': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [4-[2-[3-methyl-2,6-di(prop-2-enoyloxy)-4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]ethenyl]phenyl] prop-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

2-[3-methyl-2,6-bis(2-methylprop-2-enoyloxy)-4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]ethenyl 4-prop-2-enoyloxybenzoate
CID 123454697
[4-methyl-3-prop-2-enoyloxy-2-[(E)-3-(4-prop-2-enoyloxyphenoxy)prop-1-enyl]-5-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]methyl prop-2-enoate
CID 118605836
[4-[2-[4-[2-[5-fluoro-2-prop-2-enoyloxy-4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]phenyl] prop-2-enoate
CID 118605524
[4-[2-(4-acetyloxyphenyl)ethynyl]phenyl] prop-2-enoate
CID 123613741
[2-[2-(4-prop-2-enoyloxyphenyl)ethynyl]-5-[2-[4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]ethynyl]phenyl] 2-methylprop-2-enoate
CID 118605532
[4-[2-[2-methyl-4-[4-(2-methylprop-2-enoyloxy)phenyl]-5-prop-2-enoyloxyphenyl]ethynyl]phenyl] 2-methylprop-2-enoate
CID 118605386
[4-[2-[4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]ethynyl]-3,5-di(prop-2-enoyloxy)phenyl]ethynyl]phenyl] 2-methylprop-2-enoate
CID 118605323
[4-[2-[2-methyl-3,5-bis(2-methylprop-2-enoyloxy)-4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]ethynyl]phenyl]ethynyl]phenyl] 2-methylprop-2-enoate
CID 118605378
[4-[2-[2-fluoro-3,6-di(prop-2-enoyloxy)-4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]ethenoxymethyl]-2-prop-2-enoyloxyphenyl] 2-oxopropanoate
CID 123767976
[4-[4-[2-[2-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]-5-prop-2-enoyloxyphenyl]ethynyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 118605685
[4-(4-methyl-N-[4-[2-[10-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]anthracen-9-yl]ethenyl]phenyl]anilino)phenyl] prop-2-enoate
CID 59302166
[4-[2-[4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-2,5-di(prop-2-enoyloxy)phenyl]ethynyl]phenyl] 2-methylprop-2-enoate
CID 118605730

Frequently Asked Questions

What is the IUPAC name of [4-[2-[3-methyl-2,6-di(prop-2-enoyloxy)-4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]ethenyl]phenyl] prop-2-enoate?
The IUPAC name of [4-[2-[3-methyl-2,6-di(prop-2-enoyloxy)-4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]ethenyl]phenyl] prop-2-enoate (CID 123652834) is [4-[2-[3-methyl-2,6-di(prop-2-enoyloxy)-4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]ethenyl]phenyl] prop-2-enoate.
What is the SMILES notation for [4-[2-[3-methyl-2,6-di(prop-2-enoyloxy)-4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]ethenyl]phenyl] prop-2-enoate?
The canonical SMILES for [4-[2-[3-methyl-2,6-di(prop-2-enoyloxy)-4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]ethenyl]phenyl] prop-2-enoate is C=CC(=O)Oc1ccc(C#Cc2cc(OC(=O)C=C)c(C=Cc3ccc(OC(=O)C=C)cc3)c(OC(=O)C=C)c2C)cc1.
What is the InChIKey of [4-[2-[3-methyl-2,6-di(prop-2-enoyloxy)-4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]ethenyl]phenyl] prop-2-enoate?
The InChIKey is SZMMUIJWTFNPNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H26O8/c1-6-31(36)40-27-17-11-24(12-18-27)10-16-26-22-30(42-33(38)8-3)29(35(23(26)5)43-34(39)9-4)21-15-25-13-19-28(20-14-25)41-32(37)7-2/h6-9,11-15,17-22H,1-4H2,5H3.
What are the key properties of [4-[2-[3-methyl-2,6-di(prop-2-enoyloxy)-4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]ethenyl]phenyl] prop-2-enoate?
[4-[2-[3-methyl-2,6-di(prop-2-enoyloxy)-4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]ethenyl]phenyl] prop-2-enoate has a molecular weight of 574.59 g/mol, XLogP of 5.93, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[3-methyl-2,6-di(prop-2-enoyloxy)-4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]ethenyl]phenyl] prop-2-enoate is sourced from PubChem (CID 123652834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).