[4-[4-[4-[2-(hydroxymethyl)prop-2-enoyloxy]phenyl]phenyl]phenyl] 4-[3-(2-fluoroprop-2-enoyloxy)propoxy]benzoate

C35H29FO8 — CID 139409121

IUPAC[4-[4-[4-[2-(hydroxymethyl)prop-2-enoyloxy]phenyl]phenyl]phenyl] 4-[3-(2-fluoroprop-2-enoyloxy)propoxy]benzoate
SMILESC=C(F)C(=O)OCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(-c4ccc(OC(=O)C(=C)CO)cc4)cc3)cc2)cc1
InChIInChI=1S/C35H29FO8/c1-23(22-37)33(38)43-31-16-8-27(9-17-31)25-4-6-26(7-5-25)28-10-18-32(19-11-28)44-35(40)29-12-14-30(15-13-29)41-20-3-21-42-34(39)24(2)36/h4-19,37H,1-3,20-22H2
InChIKeyZQWIMEVKLGLTRC-UHFFFAOYSA-N
MW596.61 g/mol
LogP6.49
Rot. Bonds13

About [4-[4-[4-[2-(hydroxymethyl)prop-2-enoyloxy]phenyl]phenyl]phenyl] 4-[3-(2-fluoroprop-2-enoyloxy)propoxy]benzoate

[4-[4-[4-[2-(hydroxymethyl)prop-2-enoyloxy]phenyl]phenyl]phenyl] 4-[3-(2-fluoroprop-2-enoyloxy)propoxy]benzoate (PubChem CID 139409121) has the molecular formula C35H29FO8 and a molecular weight of 596.61 g/mol. Its IUPAC name is [4-[4-[4-[2-(hydroxymethyl)prop-2-enoyloxy]phenyl]phenyl]phenyl] 4-[3-(2-fluoroprop-2-enoyloxy)propoxy]benzoate.

Molecular Properties

Compound Name[4-[4-[4-[2-(hydroxymethyl)prop-2-enoyloxy]phenyl]phenyl]phenyl] 4-[3-(2-fluoroprop-2-enoyloxy)propoxy]benzoate
PubChem CID139409121
Molecular FormulaC35H29FO8
Molecular Weight596.61 g/mol
Exact Mass596.18
IUPAC Name[4-[4-[4-[2-(hydroxymethyl)prop-2-enoyloxy]phenyl]phenyl]phenyl] 4-[3-(2-fluoroprop-2-enoyloxy)propoxy]benzoate
SMILESC=C(F)C(=O)OCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(-c4ccc(OC(=O)C(=C)CO)cc4)cc3)cc2)cc1
InChIInChI=1S/C35H29FO8/c1-23(22-37)33(38)43-31-16-8-27(9-17-31)25-4-6-26(7-5-25)28-10-18-32(19-11-28)44-35(40)29-12-14-30(15-13-29)41-20-3-21-42-34(39)24(2)36/h4-19,37H,1-3,20-22H2
InChIKeyZQWIMEVKLGLTRC-UHFFFAOYSA-N
XLogP6.49
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.61
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 4-[6-(2-fluoroprop-2-enoyloxy)hexoxy]benzoate
CID 139409087
[4-[4-(4-prop-2-enoyloxybutoxy)phenyl]phenyl] 4-(2-fluoroprop-2-enoyloxy)benzoate
CID 139409066
[4-[4-[4-(2-fluoroprop-2-enoyloxy)butoxy]phenyl]phenyl] 4-(3-ethenoxy-3-oxopropoxy)benzoate
CID 139409065
1-O-[4-[4-[2-(2-fluoroprop-2-enoyloxy)ethoxy]benzoyl]oxyphenyl] 4-O-methyl 2-methylidenebutanedioate
CID 139409188
[4-[4-[4-(2-chloroprop-2-enoyloxy)butoxy]benzoyl]oxyphenyl] 4-[4-(2-chloroprop-2-enoyloxy)butoxy]benzoate
CID 59641443
[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-[4-(4-prop-2-enoyloxybutoxy)phenyl]benzoate
CID 118547337
3-[2-fluoro-4-[4-[4-(2-fluoroprop-2-enoyloxy)phenyl]sulfanylcarbonylphenyl]phenoxy]propyl 2-(hydroxymethyl)prop-2-enoate
CID 155241468
[4-[4-(3-hydroxy-2,2-dimethylpropanoyl)oxybutoxy]phenyl] 4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]benzoate
CID 154931544
[4-(11-hydroxyundecoxy)phenyl] 4-[4-(11-hydroxyundecoxy)phenyl]benzoate
CID 67639962
pentyl 4-[4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl]benzoate
CID 58027852
[4-[3-ethyl-4-(2-prop-2-enoyloxyethoxy)phenyl]phenyl] 4-[6-[2-(hydroxymethyl)prop-2-enoyloxy]hexoxy]benzoate
CID 153247255
[4-[4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenoxy]phenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
CID 142733207

Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-[2-(hydroxymethyl)prop-2-enoyloxy]phenyl]phenyl]phenyl] 4-[3-(2-fluoroprop-2-enoyloxy)propoxy]benzoate?
The IUPAC name of [4-[4-[4-[2-(hydroxymethyl)prop-2-enoyloxy]phenyl]phenyl]phenyl] 4-[3-(2-fluoroprop-2-enoyloxy)propoxy]benzoate (CID 139409121) is [4-[4-[4-[2-(hydroxymethyl)prop-2-enoyloxy]phenyl]phenyl]phenyl] 4-[3-(2-fluoroprop-2-enoyloxy)propoxy]benzoate.
What is the SMILES notation for [4-[4-[4-[2-(hydroxymethyl)prop-2-enoyloxy]phenyl]phenyl]phenyl] 4-[3-(2-fluoroprop-2-enoyloxy)propoxy]benzoate?
The canonical SMILES for [4-[4-[4-[2-(hydroxymethyl)prop-2-enoyloxy]phenyl]phenyl]phenyl] 4-[3-(2-fluoroprop-2-enoyloxy)propoxy]benzoate is C=C(F)C(=O)OCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(-c4ccc(OC(=O)C(=C)CO)cc4)cc3)cc2)cc1.
What is the InChIKey of [4-[4-[4-[2-(hydroxymethyl)prop-2-enoyloxy]phenyl]phenyl]phenyl] 4-[3-(2-fluoroprop-2-enoyloxy)propoxy]benzoate?
The InChIKey is ZQWIMEVKLGLTRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29FO8/c1-23(22-37)33(38)43-31-16-8-27(9-17-31)25-4-6-26(7-5-25)28-10-18-32(19-11-28)44-35(40)29-12-14-30(15-13-29)41-20-3-21-42-34(39)24(2)36/h4-19,37H,1-3,20-22H2.
What are the key properties of [4-[4-[4-[2-(hydroxymethyl)prop-2-enoyloxy]phenyl]phenyl]phenyl] 4-[3-(2-fluoroprop-2-enoyloxy)propoxy]benzoate?
[4-[4-[4-[2-(hydroxymethyl)prop-2-enoyloxy]phenyl]phenyl]phenyl] 4-[3-(2-fluoroprop-2-enoyloxy)propoxy]benzoate has a molecular weight of 596.61 g/mol, XLogP of 6.49, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-[2-(hydroxymethyl)prop-2-enoyloxy]phenyl]phenyl]phenyl] 4-[3-(2-fluoroprop-2-enoyloxy)propoxy]benzoate is sourced from PubChem (CID 139409121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).