[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

C39H31FO11 — CID 118605418

IUPAC[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
SMILESC=CC(=O)OCOc1ccc(C#Cc2cc(OCOC(=O)C=C)c(C#Cc3ccc(OCOC(=O)C=C)cc3)c(OC(=O)C=C)c2CCF)cc1
InChIInChI=1S/C39H31FO11/c1-5-35(41)48-24-45-30-16-10-27(11-17-30)9-15-29-23-34(47-26-50-37(43)7-3)33(39(32(29)21-22-40)51-38(44)8-4)20-14-28-12-18-31(19-13-28)46-25-49-36(42)6-2/h5-8,10-13,16-19,23H,1-4,21-22,24-26H2
InChIKeyGWURCSCLQARAKB-UHFFFAOYSA-N
MW694.66 g/mol
LogP5.29
Rot. Bonds16

About [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

[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 (PubChem CID 118605418) has the molecular formula C39H31FO11 and a molecular weight of 694.66 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID118605418
Molecular FormulaC39H31FO11
Molecular Weight694.66 g/mol
Exact Mass694.19
IUPAC Name[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
SMILESC=CC(=O)OCOc1ccc(C#Cc2cc(OCOC(=O)C=C)c(C#Cc3ccc(OCOC(=O)C=C)cc3)c(OC(=O)C=C)c2CCF)cc1
InChIInChI=1S/C39H31FO11/c1-5-35(41)48-24-45-30-16-10-27(11-17-30)9-15-29-23-34(47-26-50-37(43)7-3)33(39(32(29)21-22-40)51-38(44)8-4)20-14-28-12-18-31(19-13-28)46-25-49-36(42)6-2/h5-8,10-13,16-19,23H,1-4,21-22,24-26H2
InChIKeyGWURCSCLQARAKB-UHFFFAOYSA-N
XLogP5.29
TPSA132.89 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500694.66
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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': 'triple_bond', '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-[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
[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
[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
[4,5-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-[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
methane;[4-[[4-[(4-prop-2-enoyloxyphenyl)methyl]phenyl]methyl]phenoxy]methyl prop-2-enoate
CID 157445975
[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-(4-cyanophenyl)ethyl]phenoxy]methyl prop-2-enoate
CID 59273684
[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
methane;4-(prop-2-enoyloxymethoxy)benzoic acid
CID 158280789
[3,4-bis(prop-2-enoyloxymethoxy)phenyl] 3-[4-(2-oxobut-3-enyl)phenyl]prop-2-ynoate
CID 134170130

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C=CC(=O)OCOc1ccc(C#Cc2cc(OCOC(=O)C=C)c(C#Cc3ccc(OCOC(=O)C=C)cc3)c(OC(=O)C=C)c2CCF)cc1.
What is the InChIKey of [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?
The InChIKey is GWURCSCLQARAKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H31FO11/c1-5-35(41)48-24-45-30-16-10-27(11-17-30)9-15-29-23-34(47-26-50-37(43)7-3)33(39(32(29)21-22-40)51-38(44)8-4)20-14-28-12-18-31(19-13-28)46-25-49-36(42)6-2/h5-8,10-13,16-19,23H,1-4,21-22,24-26H2.
What are the key properties of [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?
[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 has a molecular weight of 694.66 g/mol, XLogP of 5.29, 16 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 118605418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).