2-[4-[2-[2-(buta-1,3-dien-2-yloxymethoxy)-3-fluoro-6-prop-2-enoyloxy-4-[4-[4-(2-prop-2-enoyloxyethynyl)phenyl]phenyl]phenyl]ethynyl]phenyl]ethynyl prop-2-enoate

C44H29FO8 — CID 118605700

IUPAC2-[4-[2-[2-(buta-1,3-dien-2-yloxymethoxy)-3-fluoro-6-prop-2-enoyloxy-4-[4-[4-(2-prop-2-enoyloxyethynyl)phenyl]phenyl]phenyl]ethynyl]phenyl]ethynyl prop-2-enoate
SMILESC=CC(=C)OCOc1c(F)c(-c2ccc(-c3ccc(C#COC(=O)C=C)cc3)cc2)cc(OC(=O)C=C)c1C#Cc1ccc(C#COC(=O)C=C)cc1
InChIInChI=1S/C44H29FO8/c1-6-30(5)51-29-52-44-37(23-16-31-10-12-32(13-11-31)24-26-49-40(46)7-2)39(53-42(48)9-4)28-38(43(44)45)36-21-19-35(20-22-36)34-17-14-33(15-18-34)25-27-50-41(47)8-3/h6-15,17-22,28H,1-5,29H2
InChIKeyOYXGZUXADVXPBV-UHFFFAOYSA-N
MW704.71 g/mol
LogP7.78
Rot. Bonds11

About 2-[4-[2-[2-(buta-1,3-dien-2-yloxymethoxy)-3-fluoro-6-prop-2-enoyloxy-4-[4-[4-(2-prop-2-enoyloxyethynyl)phenyl]phenyl]phenyl]ethynyl]phenyl]ethynyl prop-2-enoate

2-[4-[2-[2-(buta-1,3-dien-2-yloxymethoxy)-3-fluoro-6-prop-2-enoyloxy-4-[4-[4-(2-prop-2-enoyloxyethynyl)phenyl]phenyl]phenyl]ethynyl]phenyl]ethynyl prop-2-enoate (PubChem CID 118605700) has the molecular formula C44H29FO8 and a molecular weight of 704.71 g/mol. Its IUPAC name is 2-[4-[2-[2-(buta-1,3-dien-2-yloxymethoxy)-3-fluoro-6-prop-2-enoyloxy-4-[4-[4-(2-prop-2-enoyloxyethynyl)phenyl]phenyl]phenyl]ethynyl]phenyl]ethynyl prop-2-enoate.

Molecular Properties

Compound Name2-[4-[2-[2-(buta-1,3-dien-2-yloxymethoxy)-3-fluoro-6-prop-2-enoyloxy-4-[4-[4-(2-prop-2-enoyloxyethynyl)phenyl]phenyl]phenyl]ethynyl]phenyl]ethynyl prop-2-enoate
PubChem CID118605700
Molecular FormulaC44H29FO8
Molecular Weight704.71 g/mol
Exact Mass704.18
IUPAC Name2-[4-[2-[2-(buta-1,3-dien-2-yloxymethoxy)-3-fluoro-6-prop-2-enoyloxy-4-[4-[4-(2-prop-2-enoyloxyethynyl)phenyl]phenyl]phenyl]ethynyl]phenyl]ethynyl prop-2-enoate
SMILESC=CC(=C)OCOc1c(F)c(-c2ccc(-c3ccc(C#COC(=O)C=C)cc3)cc2)cc(OC(=O)C=C)c1C#Cc1ccc(C#COC(=O)C=C)cc1
InChIInChI=1S/C44H29FO8/c1-6-30(5)51-29-52-44-37(23-16-31-10-12-32(13-11-31)24-26-49-40(46)7-2)39(53-42(48)9-4)28-38(43(44)45)36-21-19-35(20-22-36)34-17-14-33(15-18-34)25-27-50-41(47)8-3/h6-15,17-22,28H,1-5,29H2
InChIKeyOYXGZUXADVXPBV-UHFFFAOYSA-N
XLogP7.78
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.71
LogP ≤ 57.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[4-[4-[4-[2-[4-(buta-1,3-dien-2-yloxymethoxy)phenyl]ethynyl]-3-(3-fluoropropyl)-5-prop-2-enoyloxyphenyl]phenyl]phenyl] prop-2-enoate
CID 118605710
[4-(3-fluoropropyl)-3-(2-methylprop-2-enoyloxy)-2-[2-(4-prop-2-enoyloxyphenyl)ethynyl]-5-[4-(4-prop-2-enoyloxyphenyl)phenyl]phenyl] 2-methylprop-2-enoate
CID 118605725
[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
[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-[5-fluoro-4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-2-prop-2-enoyloxyphenyl]ethynyl]phenyl] 2-methylprop-2-enoate
CID 118605749
[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-[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-[2-fluoro-5-methyl-3,6-di(prop-2-enoyloxy)-4-(4-prop-2-enoyloxyphenyl)phenyl]ethynyl]phenyl] prop-2-enoate
CID 118605344
[(E)-2-[3-(2-methylprop-2-enoyloxy)-5-[2-[4-[4-[2-(2-methylprop-2-enoyloxy)ethynyl]phenyl]phenyl]ethynyl]-2-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]ethenyl] 2-methylprop-2-enoate
CID 118605601
[4-[2-[2-(2-fluoroethyl)-3-prop-2-enoyloxy-5-(prop-2-enoyloxymethoxy)-4-[2-[4-(prop-2-enoyloxymethoxy)phenyl]ethynyl]phenyl]ethynyl]phenoxy]methyl prop-2-enoate
CID 118605418
[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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[2-(buta-1,3-dien-2-yloxymethoxy)-3-fluoro-6-prop-2-enoyloxy-4-[4-[4-(2-prop-2-enoyloxyethynyl)phenyl]phenyl]phenyl]ethynyl]phenyl]ethynyl prop-2-enoate?
The IUPAC name of 2-[4-[2-[2-(buta-1,3-dien-2-yloxymethoxy)-3-fluoro-6-prop-2-enoyloxy-4-[4-[4-(2-prop-2-enoyloxyethynyl)phenyl]phenyl]phenyl]ethynyl]phenyl]ethynyl prop-2-enoate (CID 118605700) is 2-[4-[2-[2-(buta-1,3-dien-2-yloxymethoxy)-3-fluoro-6-prop-2-enoyloxy-4-[4-[4-(2-prop-2-enoyloxyethynyl)phenyl]phenyl]phenyl]ethynyl]phenyl]ethynyl prop-2-enoate.
What is the SMILES notation for 2-[4-[2-[2-(buta-1,3-dien-2-yloxymethoxy)-3-fluoro-6-prop-2-enoyloxy-4-[4-[4-(2-prop-2-enoyloxyethynyl)phenyl]phenyl]phenyl]ethynyl]phenyl]ethynyl prop-2-enoate?
The canonical SMILES for 2-[4-[2-[2-(buta-1,3-dien-2-yloxymethoxy)-3-fluoro-6-prop-2-enoyloxy-4-[4-[4-(2-prop-2-enoyloxyethynyl)phenyl]phenyl]phenyl]ethynyl]phenyl]ethynyl prop-2-enoate is C=CC(=C)OCOc1c(F)c(-c2ccc(-c3ccc(C#COC(=O)C=C)cc3)cc2)cc(OC(=O)C=C)c1C#Cc1ccc(C#COC(=O)C=C)cc1.
What is the InChIKey of 2-[4-[2-[2-(buta-1,3-dien-2-yloxymethoxy)-3-fluoro-6-prop-2-enoyloxy-4-[4-[4-(2-prop-2-enoyloxyethynyl)phenyl]phenyl]phenyl]ethynyl]phenyl]ethynyl prop-2-enoate?
The InChIKey is OYXGZUXADVXPBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H29FO8/c1-6-30(5)51-29-52-44-37(23-16-31-10-12-32(13-11-31)24-26-49-40(46)7-2)39(53-42(48)9-4)28-38(43(44)45)36-21-19-35(20-22-36)34-17-14-33(15-18-34)25-27-50-41(47)8-3/h6-15,17-22,28H,1-5,29H2.
What are the key properties of 2-[4-[2-[2-(buta-1,3-dien-2-yloxymethoxy)-3-fluoro-6-prop-2-enoyloxy-4-[4-[4-(2-prop-2-enoyloxyethynyl)phenyl]phenyl]phenyl]ethynyl]phenyl]ethynyl prop-2-enoate?
2-[4-[2-[2-(buta-1,3-dien-2-yloxymethoxy)-3-fluoro-6-prop-2-enoyloxy-4-[4-[4-(2-prop-2-enoyloxyethynyl)phenyl]phenyl]phenyl]ethynyl]phenyl]ethynyl prop-2-enoate has a molecular weight of 704.71 g/mol, XLogP of 7.78, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[2-(buta-1,3-dien-2-yloxymethoxy)-3-fluoro-6-prop-2-enoyloxy-4-[4-[4-(2-prop-2-enoyloxyethynyl)phenyl]phenyl]phenyl]ethynyl]phenyl]ethynyl prop-2-enoate is sourced from PubChem (CID 118605700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).