[4-[4-[2-[4-(3-ethenoxy-3-oxopropoxy)-3-fluorophenyl]ethynyl]phenyl]phenyl] 4-(2-fluoroprop-2-enoyloxy)benzoate

C35H24F2O7 — CID 139409120

IUPAC[4-[4-[2-[4-(3-ethenoxy-3-oxopropoxy)-3-fluorophenyl]ethynyl]phenyl]phenyl] 4-(2-fluoroprop-2-enoyloxy)benzoate
SMILESC=COC(=O)CCOc1ccc(C#Cc2ccc(-c3ccc(OC(=O)c4ccc(OC(=O)C(=C)F)cc4)cc3)cc2)cc1F
InChIInChI=1S/C35H24F2O7/c1-3-41-33(38)20-21-42-32-19-8-25(22-31(32)37)5-4-24-6-9-26(10-7-24)27-11-15-30(16-12-27)44-35(40)28-13-17-29(18-14-28)43-34(39)23(2)36/h3,6-19,22H,1-2,20-21H2
InChIKeyJUJNBQRRFHXFJD-UHFFFAOYSA-N
MW594.57 g/mol
LogP6.96
Rot. Bonds10

About [4-[4-[2-[4-(3-ethenoxy-3-oxopropoxy)-3-fluorophenyl]ethynyl]phenyl]phenyl] 4-(2-fluoroprop-2-enoyloxy)benzoate

[4-[4-[2-[4-(3-ethenoxy-3-oxopropoxy)-3-fluorophenyl]ethynyl]phenyl]phenyl] 4-(2-fluoroprop-2-enoyloxy)benzoate (PubChem CID 139409120) has the molecular formula C35H24F2O7 and a molecular weight of 594.57 g/mol. Its IUPAC name is [4-[4-[2-[4-(3-ethenoxy-3-oxopropoxy)-3-fluorophenyl]ethynyl]phenyl]phenyl] 4-(2-fluoroprop-2-enoyloxy)benzoate.

Molecular Properties

Compound Name[4-[4-[2-[4-(3-ethenoxy-3-oxopropoxy)-3-fluorophenyl]ethynyl]phenyl]phenyl] 4-(2-fluoroprop-2-enoyloxy)benzoate
PubChem CID139409120
Molecular FormulaC35H24F2O7
Molecular Weight594.57 g/mol
Exact Mass594.15
IUPAC Name[4-[4-[2-[4-(3-ethenoxy-3-oxopropoxy)-3-fluorophenyl]ethynyl]phenyl]phenyl] 4-(2-fluoroprop-2-enoyloxy)benzoate
SMILESC=COC(=O)CCOc1ccc(C#Cc2ccc(-c3ccc(OC(=O)c4ccc(OC(=O)C(=C)F)cc4)cc3)cc2)cc1F
InChIInChI=1S/C35H24F2O7/c1-3-41-33(38)20-21-42-32-19-8-25(22-31(32)37)5-4-24-6-9-26(10-7-24)27-11-15-30(16-12-27)44-35(40)28-13-17-29(18-14-28)43-34(39)23(2)36/h3,6-19,22H,1-2,20-21H2
InChIKeyJUJNBQRRFHXFJD-UHFFFAOYSA-N
XLogP6.96
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.57
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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-fluoroprop-2-enoyloxy)butoxy]phenyl]phenyl] 4-(3-ethenoxy-3-oxopropoxy)benzoate
CID 139409065
[4-[4-(4-prop-2-enoyloxybutoxy)phenyl]phenyl] 4-(2-fluoroprop-2-enoyloxy)benzoate
CID 139409066
[4-(7-ethenoxy-7-oxoheptoxy)phenyl] 4-[2-[4-fluoro-3-[[4-[4-(8-prop-2-enoyloxyoctoxy)benzoyl]oxyphenyl]methoxy]phenyl]ethynyl]benzoate
CID 59147879
[4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]phenyl]phenyl] 4-(3-ethenoxy-3-oxopropoxy)benzoate
CID 139409109
6-[2-fluoro-4-[4-[6-[2-[4-(3-prop-2-enoyloxypropoxy)phenyl]ethynyl]naphthalen-2-yl]phenyl]phenoxy]hexyl 2-fluoroprop-2-enoate
CID 163946248
4-O-cyclohexyl 1-O-[4-[4-[3-fluoro-4-(3-prop-2-enoyloxypropoxy)phenyl]benzoyl]oxyphenyl] 2-methylidenebutanedioate
CID 154624836
[4-(4-octoxyphenyl)phenyl] 3-fluoro-4-pentoxybenzoate
CID 19846982
3-[2-fluoro-4-[4-[4-(2-fluoroprop-2-enoyloxy)phenyl]sulfanylcarbonylphenyl]phenoxy]propyl 2-(hydroxymethyl)prop-2-enoate
CID 155241468
[4-[2-[4-[2-(2-fluoroprop-2-enoyloxy)ethoxy]phenyl]ethynyl]-2-methylphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 139409102
(4-prop-2-enoxyphenyl) 4-prop-2-enoxybenzoate
CID 70257888
[4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]phenyl] 3-fluoro-4-pent-4-enoxybenzoate
CID 89430936
[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 4-[6-(2-fluoroprop-2-enoyloxy)hexoxy]benzoate
CID 139409087

Frequently Asked Questions

What is the IUPAC name of [4-[4-[2-[4-(3-ethenoxy-3-oxopropoxy)-3-fluorophenyl]ethynyl]phenyl]phenyl] 4-(2-fluoroprop-2-enoyloxy)benzoate?
The IUPAC name of [4-[4-[2-[4-(3-ethenoxy-3-oxopropoxy)-3-fluorophenyl]ethynyl]phenyl]phenyl] 4-(2-fluoroprop-2-enoyloxy)benzoate (CID 139409120) is [4-[4-[2-[4-(3-ethenoxy-3-oxopropoxy)-3-fluorophenyl]ethynyl]phenyl]phenyl] 4-(2-fluoroprop-2-enoyloxy)benzoate.
What is the SMILES notation for [4-[4-[2-[4-(3-ethenoxy-3-oxopropoxy)-3-fluorophenyl]ethynyl]phenyl]phenyl] 4-(2-fluoroprop-2-enoyloxy)benzoate?
The canonical SMILES for [4-[4-[2-[4-(3-ethenoxy-3-oxopropoxy)-3-fluorophenyl]ethynyl]phenyl]phenyl] 4-(2-fluoroprop-2-enoyloxy)benzoate is C=COC(=O)CCOc1ccc(C#Cc2ccc(-c3ccc(OC(=O)c4ccc(OC(=O)C(=C)F)cc4)cc3)cc2)cc1F.
What is the InChIKey of [4-[4-[2-[4-(3-ethenoxy-3-oxopropoxy)-3-fluorophenyl]ethynyl]phenyl]phenyl] 4-(2-fluoroprop-2-enoyloxy)benzoate?
The InChIKey is JUJNBQRRFHXFJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H24F2O7/c1-3-41-33(38)20-21-42-32-19-8-25(22-31(32)37)5-4-24-6-9-26(10-7-24)27-11-15-30(16-12-27)44-35(40)28-13-17-29(18-14-28)43-34(39)23(2)36/h3,6-19,22H,1-2,20-21H2.
What are the key properties of [4-[4-[2-[4-(3-ethenoxy-3-oxopropoxy)-3-fluorophenyl]ethynyl]phenyl]phenyl] 4-(2-fluoroprop-2-enoyloxy)benzoate?
[4-[4-[2-[4-(3-ethenoxy-3-oxopropoxy)-3-fluorophenyl]ethynyl]phenyl]phenyl] 4-(2-fluoroprop-2-enoyloxy)benzoate has a molecular weight of 594.57 g/mol, XLogP of 6.96, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[2-[4-(3-ethenoxy-3-oxopropoxy)-3-fluorophenyl]ethynyl]phenyl]phenyl] 4-(2-fluoroprop-2-enoyloxy)benzoate is sourced from PubChem (CID 139409120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).