[4-[2-[3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)-4-[2-[4-(prop-2-enoyloxymethyl)phenyl]ethynyl]phenyl]ethynyl]phenyl]methyl prop-2-enoate

C37H28O8 — CID 118605481

IUPAC[4-[2-[3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)-4-[2-[4-(prop-2-enoyloxymethyl)phenyl]ethynyl]phenyl]ethynyl]phenyl]methyl prop-2-enoate
SMILESC=CC(=O)OCc1ccc(C#Cc2ccc(C#Cc3ccc(COC(=O)C=C)cc3)c(OC(=O)C=C)c2COC(=O)C=C)cc1
InChIInChI=1S/C37H28O8/c1-5-33(38)42-23-28-13-9-26(10-14-28)17-19-30-21-22-31(37(45-36(41)8-4)32(30)25-44-35(40)7-3)20-18-27-11-15-29(16-12-27)24-43-34(39)6-2/h5-16,21-22H,1-4,23-25H2
InChIKeyAXQALBPTAWOHCK-UHFFFAOYSA-N
MW600.62 g/mol
LogP5.27
Rot. Bonds11

About [4-[2-[3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)-4-[2-[4-(prop-2-enoyloxymethyl)phenyl]ethynyl]phenyl]ethynyl]phenyl]methyl prop-2-enoate

[4-[2-[3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)-4-[2-[4-(prop-2-enoyloxymethyl)phenyl]ethynyl]phenyl]ethynyl]phenyl]methyl prop-2-enoate (PubChem CID 118605481) has the molecular formula C37H28O8 and a molecular weight of 600.62 g/mol. Its IUPAC name is [4-[2-[3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)-4-[2-[4-(prop-2-enoyloxymethyl)phenyl]ethynyl]phenyl]ethynyl]phenyl]methyl prop-2-enoate.

Molecular Properties

Compound Name[4-[2-[3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)-4-[2-[4-(prop-2-enoyloxymethyl)phenyl]ethynyl]phenyl]ethynyl]phenyl]methyl prop-2-enoate
PubChem CID118605481
Molecular FormulaC37H28O8
Molecular Weight600.62 g/mol
Exact Mass600.18
IUPAC Name[4-[2-[3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)-4-[2-[4-(prop-2-enoyloxymethyl)phenyl]ethynyl]phenyl]ethynyl]phenyl]methyl prop-2-enoate
SMILESC=CC(=O)OCc1ccc(C#Cc2ccc(C#Cc3ccc(COC(=O)C=C)cc3)c(OC(=O)C=C)c2COC(=O)C=C)cc1
InChIInChI=1S/C37H28O8/c1-5-33(38)42-23-28-13-9-26(10-14-28)17-19-30-21-22-31(37(45-36(41)8-4)32(30)25-44-35(40)7-3)20-18-27-11-15-29(16-12-27)24-43-34(39)6-2/h5-16,21-22H,1-4,23-25H2
InChIKeyAXQALBPTAWOHCK-UHFFFAOYSA-N
XLogP5.27
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.62
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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

[4,5-bis(2-fluoroethyl)-2-prop-2-enoyloxy-6-[4-(prop-2-enoyloxymethyl)phenyl]-3-[2-[4-(prop-2-enoyloxymethyl)phenyl]ethynyl]phenyl]methyl 2-methylprop-2-enoate
CID 118605415
[4-[[4-(carboxyoxymethyl)phenyl]disulfanyl]phenyl]methyl prop-2-enoate
CID 90058033
[4-[4-(prop-2-enoyloxymethyl)benzoyl]phenyl]methyl prop-2-enoate
CID 171722962
(4-methylsulfanylphenyl)methyl prop-2-enoate
CID 171485836
[4-(fluoromethyl)-2-(2-methylprop-2-enoyloxymethyl)-6-[4-(prop-2-enoyloxymethyl)phenyl]-3-[2-[4-(prop-2-enoyloxymethyl)phenyl]ethynyl]phenyl]methyl 2-methylprop-2-enoate
CID 118605401
benzyl prop-2-enoate;but-2-enedioic acid
CID 70273802
(2,3,6-trifluorophenyl)methyl prop-2-enoate
CID 102015327
[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
CID 159481428
CID 159481428
[4-[1-[4-(prop-2-enoyloxymethyl)phenyl]propyl]phenyl]methyl prop-2-enoate
CID 174980361
[4-[4-(prop-2-enoyloxymethyl)benzoyl]oxyphenyl] 4-(prop-2-enoyloxymethyl)benzoate
CID 20718187
[4-[2-[4-(ethenoxymethoxymethyl)-2-ethylphenyl]ethynyl]phenyl]methyl prop-2-enoate;[4-[2-[4-(ethenoxymethoxymethyl)-2-(trifluoromethoxy)phenyl]ethynyl]phenyl]methyl prop-2-enoate
CID 90841750

Frequently Asked Questions

What is the IUPAC name of [4-[2-[3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)-4-[2-[4-(prop-2-enoyloxymethyl)phenyl]ethynyl]phenyl]ethynyl]phenyl]methyl prop-2-enoate?
The IUPAC name of [4-[2-[3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)-4-[2-[4-(prop-2-enoyloxymethyl)phenyl]ethynyl]phenyl]ethynyl]phenyl]methyl prop-2-enoate (CID 118605481) is [4-[2-[3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)-4-[2-[4-(prop-2-enoyloxymethyl)phenyl]ethynyl]phenyl]ethynyl]phenyl]methyl prop-2-enoate.
What is the SMILES notation for [4-[2-[3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)-4-[2-[4-(prop-2-enoyloxymethyl)phenyl]ethynyl]phenyl]ethynyl]phenyl]methyl prop-2-enoate?
The canonical SMILES for [4-[2-[3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)-4-[2-[4-(prop-2-enoyloxymethyl)phenyl]ethynyl]phenyl]ethynyl]phenyl]methyl prop-2-enoate is C=CC(=O)OCc1ccc(C#Cc2ccc(C#Cc3ccc(COC(=O)C=C)cc3)c(OC(=O)C=C)c2COC(=O)C=C)cc1.
What is the InChIKey of [4-[2-[3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)-4-[2-[4-(prop-2-enoyloxymethyl)phenyl]ethynyl]phenyl]ethynyl]phenyl]methyl prop-2-enoate?
The InChIKey is AXQALBPTAWOHCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H28O8/c1-5-33(38)42-23-28-13-9-26(10-14-28)17-19-30-21-22-31(37(45-36(41)8-4)32(30)25-44-35(40)7-3)20-18-27-11-15-29(16-12-27)24-43-34(39)6-2/h5-16,21-22H,1-4,23-25H2.
What are the key properties of [4-[2-[3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)-4-[2-[4-(prop-2-enoyloxymethyl)phenyl]ethynyl]phenyl]ethynyl]phenyl]methyl prop-2-enoate?
[4-[2-[3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)-4-[2-[4-(prop-2-enoyloxymethyl)phenyl]ethynyl]phenyl]ethynyl]phenyl]methyl prop-2-enoate has a molecular weight of 600.62 g/mol, XLogP of 5.27, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)-4-[2-[4-(prop-2-enoyloxymethyl)phenyl]ethynyl]phenyl]ethynyl]phenyl]methyl prop-2-enoate is sourced from PubChem (CID 118605481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).