[3-(2-methylprop-2-enoyloxy)-2-[2-(4-prop-2-enoyloxyphenyl)ethynyl]-5-[4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]-4-propylphenyl] 2-methylprop-2-enoate

C45H36O8 — CID 118605555

IUPAC[3-(2-methylprop-2-enoyloxy)-2-[2-(4-prop-2-enoyloxyphenyl)ethynyl]-5-[4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]-4-propylphenyl] 2-methylprop-2-enoate
SMILESC=CC(=O)Oc1ccc(C#Cc2ccc(-c3cc(OC(=O)C(=C)C)c(C#Cc4ccc(OC(=O)C=C)cc4)c(OC(=O)C(=C)C)c3CCC)cc2)cc1
InChIInChI=1S/C45H36O8/c1-8-11-37-39(34-21-14-31(15-22-34)12-13-32-16-23-35(24-17-32)50-41(46)9-2)28-40(52-44(48)29(4)5)38(43(37)53-45(49)30(6)7)27-20-33-18-25-36(26-19-33)51-42(47)10-3/h9-10,14-19,21-26,28H,2-4,6,8,11H2,1,5,7H3
InChIKeyZIUBDOOPVQQCLC-UHFFFAOYSA-N
MW704.78 g/mol
LogP8.25
Rot. Bonds11

About [3-(2-methylprop-2-enoyloxy)-2-[2-(4-prop-2-enoyloxyphenyl)ethynyl]-5-[4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]-4-propylphenyl] 2-methylprop-2-enoate

[3-(2-methylprop-2-enoyloxy)-2-[2-(4-prop-2-enoyloxyphenyl)ethynyl]-5-[4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]-4-propylphenyl] 2-methylprop-2-enoate (PubChem CID 118605555) has the molecular formula C45H36O8 and a molecular weight of 704.78 g/mol. Its IUPAC name is [3-(2-methylprop-2-enoyloxy)-2-[2-(4-prop-2-enoyloxyphenyl)ethynyl]-5-[4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]-4-propylphenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-(2-methylprop-2-enoyloxy)-2-[2-(4-prop-2-enoyloxyphenyl)ethynyl]-5-[4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]-4-propylphenyl] 2-methylprop-2-enoate
PubChem CID118605555
Molecular FormulaC45H36O8
Molecular Weight704.78 g/mol
Exact Mass704.24
IUPAC Name[3-(2-methylprop-2-enoyloxy)-2-[2-(4-prop-2-enoyloxyphenyl)ethynyl]-5-[4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]-4-propylphenyl] 2-methylprop-2-enoate
SMILESC=CC(=O)Oc1ccc(C#Cc2ccc(-c3cc(OC(=O)C(=C)C)c(C#Cc4ccc(OC(=O)C=C)cc4)c(OC(=O)C(=C)C)c3CCC)cc2)cc1
InChIInChI=1S/C45H36O8/c1-8-11-37-39(34-21-14-31(15-22-34)12-13-32-16-23-35(24-17-32)50-41(46)9-2)28-40(52-44(48)29(4)5)38(43(37)53-45(49)30(6)7)27-20-33-18-25-36(26-19-33)51-42(47)10-3/h9-10,14-19,21-26,28H,2-4,6,8,11H2,1,5,7H3
InChIKeyZIUBDOOPVQQCLC-UHFFFAOYSA-N
XLogP8.25
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.78
LogP ≤ 58.25
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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[4-(3-fluoropropyl)-3-(2-methylprop-2-enoyloxy)-2-[2-(4-prop-2-enoyloxyphenyl)ethynyl]-5-[4-(4-prop-2-enoyloxyphenyl)phenyl]phenyl] 2-methylprop-2-enoate
CID 118605725
[3-(2-methylprop-2-enoyloxy)-2-[2-(4-prop-2-enoyloxyphenyl)ethynyl]-5-[2-[4-(4-prop-2-enoyloxyphenyl)phenyl]ethynyl]phenyl] 2-methylprop-2-enoate
CID 118605626
[5-[2-(4-prop-2-enoyloxyphenyl)ethynyl]-2-[4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 118605589
[4-[2-[4-[2-(2-methylprop-2-enoyloxy)-4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]phenyl]ethynyl]phenyl] 2-methylprop-2-enoate
CID 118605588
[4-[2-[4-[4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]ethynyl]-2-prop-2-enoyloxyphenyl]phenyl]ethynyl]phenyl] 2-methylprop-2-enoate
CID 118605590
[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
[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-4-[4-(2-methylprop-2-enoyloxy)phenyl]-5-prop-2-enoyloxyphenyl]ethynyl]phenyl] 2-methylprop-2-enoate
CID 118605386
[4-[2-[4-[3,5-bis(2-methylprop-2-enoyloxy)-4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]ethynyl]phenyl]phenyl]ethynyl]phenyl] 2-methylprop-2-enoate;[3-(2-methylprop-2-enoyloxy)-2-[2-(4-prop-2-enoyloxyphenyl)ethynyl]-5-[4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]phenyl] 2-methylprop-2-enoate;[4-[2-[4-[2-oxaldehydoyloxy-5-prop-2-enoyloxy-4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]phenyl]ethynyl]phenyl] prop-2-enoate;[4-(2-oxopropanoyloxy)-2-[2-(4-prop-2-enoyloxyphenyl)ethynyl]-5-[4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 158439180
[4-[2-[5-(2-methylprop-2-enoyloxy)-4-(4-prop-2-enoyloxyphenyl)-2-(trifluoromethyl)phenyl]ethynyl]phenyl] 2-methylprop-2-enoate
CID 118606005
[2,5-dimethoxy-4-(2-methylprop-2-enoyloxy)-6-[2-(4-prop-2-enoyloxyphenyl)ethynyl]-3-[4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 118605559
[4-[2-[5-fluoro-4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-2-prop-2-enoyloxyphenyl]ethynyl]phenyl] 2-methylprop-2-enoate
CID 118605749

Frequently Asked Questions

What is the IUPAC name of [3-(2-methylprop-2-enoyloxy)-2-[2-(4-prop-2-enoyloxyphenyl)ethynyl]-5-[4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]-4-propylphenyl] 2-methylprop-2-enoate?
The IUPAC name of [3-(2-methylprop-2-enoyloxy)-2-[2-(4-prop-2-enoyloxyphenyl)ethynyl]-5-[4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]-4-propylphenyl] 2-methylprop-2-enoate (CID 118605555) is [3-(2-methylprop-2-enoyloxy)-2-[2-(4-prop-2-enoyloxyphenyl)ethynyl]-5-[4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]-4-propylphenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-(2-methylprop-2-enoyloxy)-2-[2-(4-prop-2-enoyloxyphenyl)ethynyl]-5-[4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]-4-propylphenyl] 2-methylprop-2-enoate?
The canonical SMILES for [3-(2-methylprop-2-enoyloxy)-2-[2-(4-prop-2-enoyloxyphenyl)ethynyl]-5-[4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]-4-propylphenyl] 2-methylprop-2-enoate is C=CC(=O)Oc1ccc(C#Cc2ccc(-c3cc(OC(=O)C(=C)C)c(C#Cc4ccc(OC(=O)C=C)cc4)c(OC(=O)C(=C)C)c3CCC)cc2)cc1.
What is the InChIKey of [3-(2-methylprop-2-enoyloxy)-2-[2-(4-prop-2-enoyloxyphenyl)ethynyl]-5-[4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]-4-propylphenyl] 2-methylprop-2-enoate?
The InChIKey is ZIUBDOOPVQQCLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H36O8/c1-8-11-37-39(34-21-14-31(15-22-34)12-13-32-16-23-35(24-17-32)50-41(46)9-2)28-40(52-44(48)29(4)5)38(43(37)53-45(49)30(6)7)27-20-33-18-25-36(26-19-33)51-42(47)10-3/h9-10,14-19,21-26,28H,2-4,6,8,11H2,1,5,7H3.
What are the key properties of [3-(2-methylprop-2-enoyloxy)-2-[2-(4-prop-2-enoyloxyphenyl)ethynyl]-5-[4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]-4-propylphenyl] 2-methylprop-2-enoate?
[3-(2-methylprop-2-enoyloxy)-2-[2-(4-prop-2-enoyloxyphenyl)ethynyl]-5-[4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]-4-propylphenyl] 2-methylprop-2-enoate has a molecular weight of 704.78 g/mol, XLogP of 8.25, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methylprop-2-enoyloxy)-2-[2-(4-prop-2-enoyloxyphenyl)ethynyl]-5-[4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]-4-propylphenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 118605555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).