[4-[2-fluoro-4-[4-(3-sulfanylpropylsulfanyl)phenyl]phenyl]phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate

C34H31FO5S2 — CID 145389670

IUPAC[4-[2-fluoro-4-[4-(3-sulfanylpropylsulfanyl)phenyl]phenyl]phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
SMILESC=CC(=O)OCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(-c4ccc(SCCCS)cc4)cc3F)cc2)cc1
InChIInChI=1S/C34H31FO5S2/c1-2-33(36)39-20-3-19-38-28-12-7-26(8-13-28)34(37)40-29-14-5-25(6-15-29)31-18-11-27(23-32(31)35)24-9-16-30(17-10-24)42-22-4-21-41/h2,5-18,23,41H,1,3-4,19-22H2
InChIKeyJPRNWUGCLRKUEO-UHFFFAOYSA-N
MW602.75 g/mol
LogP8.29
Rot. Bonds14

About [4-[2-fluoro-4-[4-(3-sulfanylpropylsulfanyl)phenyl]phenyl]phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate

[4-[2-fluoro-4-[4-(3-sulfanylpropylsulfanyl)phenyl]phenyl]phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate (PubChem CID 145389670) has the molecular formula C34H31FO5S2 and a molecular weight of 602.75 g/mol. Its IUPAC name is [4-[2-fluoro-4-[4-(3-sulfanylpropylsulfanyl)phenyl]phenyl]phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate.

Molecular Properties

Compound Name[4-[2-fluoro-4-[4-(3-sulfanylpropylsulfanyl)phenyl]phenyl]phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
PubChem CID145389670
Molecular FormulaC34H31FO5S2
Molecular Weight602.75 g/mol
Exact Mass602.16
IUPAC Name[4-[2-fluoro-4-[4-(3-sulfanylpropylsulfanyl)phenyl]phenyl]phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
SMILESC=CC(=O)OCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(-c4ccc(SCCCS)cc4)cc3F)cc2)cc1
InChIInChI=1S/C34H31FO5S2/c1-2-33(36)39-20-3-19-38-28-12-7-26(8-13-28)34(37)40-29-14-5-25(6-15-29)31-18-11-27(23-32(31)35)24-9-16-30(17-10-24)42-22-4-21-41/h2,5-18,23,41H,1,3-4,19-22H2
InChIKeyJPRNWUGCLRKUEO-UHFFFAOYSA-N
XLogP8.29
TPSA61.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.75
LogP ≤ 58.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

6-(4-Ethoxyphenyl)-3-(4-fluorophenyl)-4-(4-methylsulfanylphenyl)pyran-2-one
CID 11316419
6-(4-Ethoxyphenyl)-4-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)pyran-2-one
CID 11373853
(R)-methyl 4-((5-(4-(benzyloxy)phenyl)-1,1-difluoropent-1-en-3-yl)thio)benzoate
CID 162623319
Ethyl 4-[5-(4-methylsulfanylphenyl)-5-oxo-pentoxy]benzoate
CID 513080
3-[4-Phenyl-1-[4-[3-[4-(2,2,2-trifluoroacetyl)phenyl]sulfanylpropoxy]phenyl]butyl]sulfanylpropanoic acid
CID 19382514
[2-Fluoro-4-(4-phenylmethoxyphenyl)phenyl] 4-phenylmethoxybenzoate
CID 20586864
[4-[4-[2-Fluoro-4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl]sulfonylphenyl] 2-fluoro-4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
CID 57528039
[4-[4-[2-Fluoro-4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl]sulfonylphenyl] 2-fluoro-4-(4-prop-2-enoyloxybutoxy)benzoate
CID 57528061
[4-[4-[2-Fluoro-4-(8-prop-2-enoyloxyoctoxy)benzoyl]oxyphenyl]sulfonylphenyl] 2-fluoro-4-methylbenzoate
CID 57528075
[4-[4-[2-Fluoro-4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]sulfonylphenyl] 2-fluoro-4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 57528095
[4-[4-[2-Fluoro-4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]sulfonylphenyl] 2-fluoro-4-methylbenzoate
CID 57560421
[4-[4-[2-Fluoro-4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl]sulfonylphenyl] 2-fluoro-4-methylbenzoate
CID 57560431

Frequently Asked Questions

What is the IUPAC name of [4-[2-fluoro-4-[4-(3-sulfanylpropylsulfanyl)phenyl]phenyl]phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate?
The IUPAC name of [4-[2-fluoro-4-[4-(3-sulfanylpropylsulfanyl)phenyl]phenyl]phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate (CID 145389670) is [4-[2-fluoro-4-[4-(3-sulfanylpropylsulfanyl)phenyl]phenyl]phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate.
What is the SMILES notation for [4-[2-fluoro-4-[4-(3-sulfanylpropylsulfanyl)phenyl]phenyl]phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate?
The canonical SMILES for [4-[2-fluoro-4-[4-(3-sulfanylpropylsulfanyl)phenyl]phenyl]phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate is C=CC(=O)OCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(-c4ccc(SCCCS)cc4)cc3F)cc2)cc1.
What is the InChIKey of [4-[2-fluoro-4-[4-(3-sulfanylpropylsulfanyl)phenyl]phenyl]phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate?
The InChIKey is JPRNWUGCLRKUEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31FO5S2/c1-2-33(36)39-20-3-19-38-28-12-7-26(8-13-28)34(37)40-29-14-5-25(6-15-29)31-18-11-27(23-32(31)35)24-9-16-30(17-10-24)42-22-4-21-41/h2,5-18,23,41H,1,3-4,19-22H2.
What are the key properties of [4-[2-fluoro-4-[4-(3-sulfanylpropylsulfanyl)phenyl]phenyl]phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate?
[4-[2-fluoro-4-[4-(3-sulfanylpropylsulfanyl)phenyl]phenyl]phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate has a molecular weight of 602.75 g/mol, XLogP of 8.29, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-fluoro-4-[4-(3-sulfanylpropylsulfanyl)phenyl]phenyl]phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate is sourced from PubChem (CID 145389670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).