[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

C40H29FO8 — CID 118605921

IUPAC[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
SMILESC=CC(=O)Oc1ccc(-c2ccc(C#Cc3ccc(-c4ccc(OC(=O)C(=C)C)cc4)cc3)c(OC(=O)C(=C)F)c2)cc1OC(=O)C(=C)C
InChIInChI=1S/C40H29FO8/c1-7-37(42)47-34-21-18-32(23-36(34)49-39(44)25(4)5)31-15-14-30(35(22-31)48-40(45)26(6)41)13-10-27-8-11-28(12-9-27)29-16-19-33(20-17-29)46-38(43)24(2)3/h7-9,11-12,14-23H,1-2,4,6H2,3,5H3
InChIKeyLJPCWVYXXNRTCS-UHFFFAOYSA-N
MW656.66 g/mol
LogP7.86
Rot. Bonds10

About [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

[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 (PubChem CID 118605921) has the molecular formula C40H29FO8 and a molecular weight of 656.66 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID118605921
Molecular FormulaC40H29FO8
Molecular Weight656.66 g/mol
Exact Mass656.18
IUPAC Name[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
SMILESC=CC(=O)Oc1ccc(-c2ccc(C#Cc3ccc(-c4ccc(OC(=O)C(=C)C)cc4)cc3)c(OC(=O)C(=C)F)c2)cc1OC(=O)C(=C)C
InChIInChI=1S/C40H29FO8/c1-7-37(42)47-34-21-18-32(23-36(34)49-39(44)25(4)5)31-15-14-30(35(22-31)48-40(45)26(6)41)13-10-27-8-11-28(12-9-27)29-16-19-33(20-17-29)46-38(43)24(2)3/h7-9,11-12,14-23H,1-2,4,6H2,3,5H3
InChIKeyLJPCWVYXXNRTCS-UHFFFAOYSA-N
XLogP7.86
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.66
LogP ≤ 57.86
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'}

Analyze [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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[4-[3-(2-methylprop-2-enoyloxy)-4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 118605751
[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
[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-[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-[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-(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-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]-5-prop-2-enoyloxyphenyl]ethynyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 118605685
[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
[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-[4-[2-[4-[2,4-bis(2-methylprop-2-enoyloxy)phenyl]-2-(2-methylprop-2-enoyloxy)phenyl]ethynyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 118605929
[4-[2-[2-methyl-4-[4-(2-methylprop-2-enoyloxy)phenyl]-5-prop-2-enoyloxyphenyl]ethynyl]phenyl] 2-methylprop-2-enoate
CID 118605386

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C=CC(=O)Oc1ccc(-c2ccc(C#Cc3ccc(-c4ccc(OC(=O)C(=C)C)cc4)cc3)c(OC(=O)C(=C)F)c2)cc1OC(=O)C(=C)C.
What is the InChIKey of [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?
The InChIKey is LJPCWVYXXNRTCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H29FO8/c1-7-37(42)47-34-21-18-32(23-36(34)49-39(44)25(4)5)31-15-14-30(35(22-31)48-40(45)26(6)41)13-10-27-8-11-28(12-9-27)29-16-19-33(20-17-29)46-38(43)24(2)3/h7-9,11-12,14-23H,1-2,4,6H2,3,5H3.
What are the key properties of [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?
[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 has a molecular weight of 656.66 g/mol, XLogP of 7.86, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 118605921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).