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

C38H26O6 — CID 118605589

IUPAC[5-[2-(4-prop-2-enoyloxyphenyl)ethynyl]-2-[4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]phenyl] 2-methylprop-2-enoate
SMILESC=CC(=O)Oc1ccc(C#Cc2ccc(-c3ccc(C#Cc4ccc(OC(=O)C=C)cc4)cc3OC(=O)C(=C)C)cc2)cc1
InChIInChI=1S/C38H26O6/c1-5-36(39)42-32-20-13-28(14-21-32)8-7-27-11-18-31(19-12-27)34-24-17-30(25-35(34)44-38(41)26(3)4)10-9-29-15-22-33(23-16-29)43-37(40)6-2/h5-6,11-25H,1-3H2,4H3
InChIKeyRZVPHCNXYMOEIN-UHFFFAOYSA-N
MW578.62 g/mol
LogP6.82
Rot. Bonds7

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

[5-[2-(4-prop-2-enoyloxyphenyl)ethynyl]-2-[4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]phenyl] 2-methylprop-2-enoate (PubChem CID 118605589) has the molecular formula C38H26O6 and a molecular weight of 578.62 g/mol. Its IUPAC name is [5-[2-(4-prop-2-enoyloxyphenyl)ethynyl]-2-[4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]phenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[5-[2-(4-prop-2-enoyloxyphenyl)ethynyl]-2-[4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]phenyl] 2-methylprop-2-enoate
PubChem CID118605589
Molecular FormulaC38H26O6
Molecular Weight578.62 g/mol
Exact Mass578.17
IUPAC Name[5-[2-(4-prop-2-enoyloxyphenyl)ethynyl]-2-[4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]phenyl] 2-methylprop-2-enoate
SMILESC=CC(=O)Oc1ccc(C#Cc2ccc(-c3ccc(C#Cc4ccc(OC(=O)C=C)cc4)cc3OC(=O)C(=C)C)cc2)cc1
InChIInChI=1S/C38H26O6/c1-5-36(39)42-32-20-13-28(14-21-32)8-7-27-11-18-31(19-12-27)34-24-17-30(25-35(34)44-38(41)26(3)4)10-9-29-15-22-33(23-16-29)43-37(40)6-2/h5-6,11-25H,1-3H2,4H3
InChIKeyRZVPHCNXYMOEIN-UHFFFAOYSA-N
XLogP6.82
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.62
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[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
[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
[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
[5-[2-[4-[4-(2-fluoroprop-2-enoyloxy)phenyl]-2-(2-methylprop-2-enoyloxy)phenyl]ethynyl]-2-(4-prop-2-enoyloxyphenyl)phenyl] 2-methylprop-2-enoate
CID 118605926
[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-[4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]-2-prop-2-enoyloxyphenyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 118975632
[4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]-3-prop-2-enoyloxyphenyl]phenyl] 2-methylprop-2-enoate
CID 118975493
[4-[2-[2-methyl-4-[4-(2-methylprop-2-enoyloxy)phenyl]-5-prop-2-enoyloxyphenyl]ethynyl]phenyl] 2-methylprop-2-enoate
CID 118605386
[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-[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-[4-[3-(2-methylprop-2-enoyloxy)-4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 118605751

Frequently Asked Questions

What is the IUPAC name of [5-[2-(4-prop-2-enoyloxyphenyl)ethynyl]-2-[4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]phenyl] 2-methylprop-2-enoate?
The IUPAC name of [5-[2-(4-prop-2-enoyloxyphenyl)ethynyl]-2-[4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]phenyl] 2-methylprop-2-enoate (CID 118605589) is [5-[2-(4-prop-2-enoyloxyphenyl)ethynyl]-2-[4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]phenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [5-[2-(4-prop-2-enoyloxyphenyl)ethynyl]-2-[4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]phenyl] 2-methylprop-2-enoate?
The canonical SMILES for [5-[2-(4-prop-2-enoyloxyphenyl)ethynyl]-2-[4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]phenyl] 2-methylprop-2-enoate is C=CC(=O)Oc1ccc(C#Cc2ccc(-c3ccc(C#Cc4ccc(OC(=O)C=C)cc4)cc3OC(=O)C(=C)C)cc2)cc1.
What is the InChIKey of [5-[2-(4-prop-2-enoyloxyphenyl)ethynyl]-2-[4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]phenyl] 2-methylprop-2-enoate?
The InChIKey is RZVPHCNXYMOEIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H26O6/c1-5-36(39)42-32-20-13-28(14-21-32)8-7-27-11-18-31(19-12-27)34-24-17-30(25-35(34)44-38(41)26(3)4)10-9-29-15-22-33(23-16-29)43-37(40)6-2/h5-6,11-25H,1-3H2,4H3.
What are the key properties of [5-[2-(4-prop-2-enoyloxyphenyl)ethynyl]-2-[4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]phenyl] 2-methylprop-2-enoate?
[5-[2-(4-prop-2-enoyloxyphenyl)ethynyl]-2-[4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]phenyl] 2-methylprop-2-enoate has a molecular weight of 578.62 g/mol, XLogP of 6.82, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-(4-prop-2-enoyloxyphenyl)ethynyl]-2-[4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 118605589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).