[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

C44H34O10 — CID 118605559

IUPAC[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
SMILESC=CC(=O)Oc1ccc(C#Cc2ccc(-c3c(OC)c(OC(=O)C(=C)C)c(C#Cc4ccc(OC(=O)C=C)cc4)c(OC)c3OC(=O)C(=C)C)cc2)cc1
InChIInChI=1S/C44H34O10/c1-9-36(45)51-33-22-15-30(16-23-33)12-11-29-13-20-32(21-14-29)38-41(50-8)40(53-43(47)27(3)4)35(39(49-7)42(38)54-44(48)28(5)6)26-19-31-17-24-34(25-18-31)52-37(46)10-2/h9-10,13-18,20-25H,1-3,5H2,4,6-8H3
InChIKeyKBIWDDJCUUMXAZ-UHFFFAOYSA-N
MW722.75 g/mol
LogP7.32
Rot. Bonds11

About [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

[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 (PubChem CID 118605559) has the molecular formula C44H34O10 and a molecular weight of 722.75 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID118605559
Molecular FormulaC44H34O10
Molecular Weight722.75 g/mol
Exact Mass722.22
IUPAC Name[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
SMILESC=CC(=O)Oc1ccc(C#Cc2ccc(-c3c(OC)c(OC(=O)C(=C)C)c(C#Cc4ccc(OC(=O)C=C)cc4)c(OC)c3OC(=O)C(=C)C)cc2)cc1
InChIInChI=1S/C44H34O10/c1-9-36(45)51-33-22-15-30(16-23-33)12-11-29-13-20-32(21-14-29)38-41(50-8)40(53-43(47)27(3)4)35(39(49-7)42(38)54-44(48)28(5)6)26-19-31-17-24-34(25-18-31)52-37(46)10-2/h9-10,13-18,20-25H,1-3,5H2,4,6-8H3
InChIKeyKBIWDDJCUUMXAZ-UHFFFAOYSA-N
XLogP7.32
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.75
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

[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
[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
[5-[2-(4-prop-2-enoyloxyphenyl)ethynyl]-2-[4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 118605589
[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
[4-[2-[2,5-difluoro-3,6-bis(2-methylprop-2-enoyloxy)-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]ethynyl]phenyl] 2-methylprop-2-enoate
CID 118605354
[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-(4-prop-2-enoyloxyphenyl)phenyl] 2-methylprop-2-enoate
CID 89212422
[4-[4-(4-prop-2-enoyloxyphenyl)phenyl]phenyl] 2-methylprop-2-enoate
CID 118680413
[4-[4-[3-(2-methylprop-2-enoyloxy)-4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 118605751
[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-[2,6-dimethyl-3,5-di(prop-2-enoyloxy)-4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]ethynyl]phenoxy]methyl 2-methylprop-2-enoate
CID 118605445
[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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C=CC(=O)Oc1ccc(C#Cc2ccc(-c3c(OC)c(OC(=O)C(=C)C)c(C#Cc4ccc(OC(=O)C=C)cc4)c(OC)c3OC(=O)C(=C)C)cc2)cc1.
What is the InChIKey of [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?
The InChIKey is KBIWDDJCUUMXAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H34O10/c1-9-36(45)51-33-22-15-30(16-23-33)12-11-29-13-20-32(21-14-29)38-41(50-8)40(53-43(47)27(3)4)35(39(49-7)42(38)54-44(48)28(5)6)26-19-31-17-24-34(25-18-31)52-37(46)10-2/h9-10,13-18,20-25H,1-3,5H2,4,6-8H3.
What are the key properties of [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?
[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 has a molecular weight of 722.75 g/mol, XLogP of 7.32, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 118605559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).