[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

C38H27FO12 — CID 123767976

IUPAC[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
SMILESC=CC(=O)Oc1ccc(C#Cc2cc(OC(=O)C=C)c(C=COCc3ccc(OC(=O)C(C)=O)c(OC(=O)C=C)c3)c(F)c2OC(=O)C=C)cc1
InChIInChI=1S/C38H27FO12/c1-6-32(41)47-27-15-11-24(12-16-27)10-14-26-21-30(48-33(42)7-2)28(36(39)37(26)51-35(44)9-4)18-19-46-22-25-13-17-29(50-38(45)23(5)40)31(20-25)49-34(43)8-3/h6-9,11-13,15-21H,1-4,22H2,5H3
InChIKeyLOBBNIRHZXYBRT-UHFFFAOYSA-N
MW694.62 g/mol
LogP5.27
Rot. Bonds14

About [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

[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 (PubChem CID 123767976) has the molecular formula C38H27FO12 and a molecular weight of 694.62 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID123767976
Molecular FormulaC38H27FO12
Molecular Weight694.62 g/mol
Exact Mass694.15
IUPAC Name[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
SMILESC=CC(=O)Oc1ccc(C#Cc2cc(OC(=O)C=C)c(C=COCc3ccc(OC(=O)C(C)=O)c(OC(=O)C=C)c3)c(F)c2OC(=O)C=C)cc1
InChIInChI=1S/C38H27FO12/c1-6-32(41)47-27-15-11-24(12-16-27)10-14-26-21-30(48-33(42)7-2)28(36(39)37(26)51-35(44)9-4)18-19-46-22-25-13-17-29(50-38(45)23(5)40)31(20-25)49-34(43)8-3/h6-9,11-13,15-21H,1-4,22H2,5H3
InChIKeyLOBBNIRHZXYBRT-UHFFFAOYSA-N
XLogP5.27
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500694.62
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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-[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-[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-[3-methyl-2,6-di(prop-2-enoyloxy)-4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]ethenyl]phenyl] prop-2-enoate
CID 123652834
[4-[2-[2-(2-methylprop-2-enoyloxy)-4-[2-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]ethynyl]-5-(2-oxopropanoyloxy)phenyl]ethynyl]phenyl] 2-methylprop-2-enoate;[4-[2-[4-[2-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]ethynyl]-5-oxaldehydoyloxy-2-prop-2-enoyloxyphenyl]ethynyl]phenyl] 2-methylprop-2-enoate;[4-[2-[5-oxaldehydoyloxy-2-prop-2-enoyloxy-4-[2-[4-(4-prop-2-enoyloxyphenyl)phenyl]ethynyl]phenyl]ethynyl]phenyl] prop-2-enoate;[4-(2-oxopropanoyloxy)-2-[2-(4-prop-2-enoyloxyphenyl)ethynyl]-5-[2-[4-(4-prop-2-enoyloxyphenyl)phenyl]ethynyl]phenyl] 2-methylprop-2-enoate
CID 161414615
[4-[4-[2-[2-(2-fluoroprop-2-enoyloxy)-4-[3-(2-methylprop-2-enoyloxy)-4-prop-2-enoyloxyphenyl]phenyl]ethynyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 118605921
[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
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-[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
[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-[5-fluoro-4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-2-prop-2-enoyloxyphenyl]ethynyl]phenyl] 2-methylprop-2-enoate
CID 118605749
[4-[2-[2,3-difluoro-4-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethenyl]phenyl]ethynyl]phenyl]-5-prop-2-enoyloxyphenyl]ethynyl]phenyl]methyl 2-methylprop-2-enoate
CID 123777068
[4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]ethynyl]-2,6-di(prop-2-enoyloxy)-3-(trifluoromethyl)phenyl] 4-prop-2-enoyloxybenzoate
CID 118605761

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C=CC(=O)Oc1ccc(C#Cc2cc(OC(=O)C=C)c(C=COCc3ccc(OC(=O)C(C)=O)c(OC(=O)C=C)c3)c(F)c2OC(=O)C=C)cc1.
What is the InChIKey of [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?
The InChIKey is LOBBNIRHZXYBRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H27FO12/c1-6-32(41)47-27-15-11-24(12-16-27)10-14-26-21-30(48-33(42)7-2)28(36(39)37(26)51-35(44)9-4)18-19-46-22-25-13-17-29(50-38(45)23(5)40)31(20-25)49-34(43)8-3/h6-9,11-13,15-21H,1-4,22H2,5H3.
What are the key properties of [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?
[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 has a molecular weight of 694.62 g/mol, XLogP of 5.27, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 123767976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).