[4-[4-[3-[2-fluoro-4-(prop-2-enoyloxymethoxy)phenyl]propanoyloxy]phenyl]sulfonylphenyl] 3-[2-fluoro-4-(prop-2-enoyloxymethoxy)phenyl]propanoate

C38H32F2O12S — CID 59221145

IUPAC[4-[4-[3-[2-fluoro-4-(prop-2-enoyloxymethoxy)phenyl]propanoyloxy]phenyl]sulfonylphenyl] 3-[2-fluoro-4-(prop-2-enoyloxymethoxy)phenyl]propanoate
SMILESC=CC(=O)OCOc1ccc(CCC(=O)Oc2ccc(S(=O)(=O)c3ccc(OC(=O)CCc4ccc(OCOC(=O)C=C)cc4F)cc3)cc2)c(F)c1
InChIInChI=1S/C38H32F2O12S/c1-3-35(41)49-23-47-29-9-5-25(33(39)21-29)7-19-37(43)51-27-11-15-31(16-12-27)53(45,46)32-17-13-28(14-18-32)52-38(44)20-8-26-6-10-30(22-34(26)40)48-24-50-36(42)4-2/h3-6,9-18,21-22H,1-2,7-8,19-20,23-24H2
InChIKeyRZVRYOILDLSITR-UHFFFAOYSA-N
MW750.72 g/mol
LogP6.01
Rot. Bonds18

About [4-[4-[3-[2-fluoro-4-(prop-2-enoyloxymethoxy)phenyl]propanoyloxy]phenyl]sulfonylphenyl] 3-[2-fluoro-4-(prop-2-enoyloxymethoxy)phenyl]propanoate

[4-[4-[3-[2-fluoro-4-(prop-2-enoyloxymethoxy)phenyl]propanoyloxy]phenyl]sulfonylphenyl] 3-[2-fluoro-4-(prop-2-enoyloxymethoxy)phenyl]propanoate (PubChem CID 59221145) has the molecular formula C38H32F2O12S and a molecular weight of 750.72 g/mol. Its IUPAC name is [4-[4-[3-[2-fluoro-4-(prop-2-enoyloxymethoxy)phenyl]propanoyloxy]phenyl]sulfonylphenyl] 3-[2-fluoro-4-(prop-2-enoyloxymethoxy)phenyl]propanoate.

Molecular Properties

Compound Name[4-[4-[3-[2-fluoro-4-(prop-2-enoyloxymethoxy)phenyl]propanoyloxy]phenyl]sulfonylphenyl] 3-[2-fluoro-4-(prop-2-enoyloxymethoxy)phenyl]propanoate
PubChem CID59221145
Molecular FormulaC38H32F2O12S
Molecular Weight750.72 g/mol
Exact Mass750.16
IUPAC Name[4-[4-[3-[2-fluoro-4-(prop-2-enoyloxymethoxy)phenyl]propanoyloxy]phenyl]sulfonylphenyl] 3-[2-fluoro-4-(prop-2-enoyloxymethoxy)phenyl]propanoate
SMILESC=CC(=O)OCOc1ccc(CCC(=O)Oc2ccc(S(=O)(=O)c3ccc(OC(=O)CCc4ccc(OCOC(=O)C=C)cc4F)cc3)cc2)c(F)c1
InChIInChI=1S/C38H32F2O12S/c1-3-35(41)49-23-47-29-9-5-25(33(39)21-29)7-19-37(43)51-27-11-15-31(16-12-27)53(45,46)32-17-13-28(14-18-32)52-38(44)20-8-26-6-10-30(22-34(26)40)48-24-50-36(42)4-2/h3-6,9-18,21-22H,1-2,7-8,19-20,23-24H2
InChIKeyRZVRYOILDLSITR-UHFFFAOYSA-N
XLogP6.01
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500750.72
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'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'}

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[3-[2-fluoro-4-(prop-2-enoyloxymethoxy)phenyl]propanoyloxy]phenyl]sulfonylphenyl] 3-[2-fluoro-4-(prop-2-enoyloxymethoxy)phenyl]propanoate?
The IUPAC name of [4-[4-[3-[2-fluoro-4-(prop-2-enoyloxymethoxy)phenyl]propanoyloxy]phenyl]sulfonylphenyl] 3-[2-fluoro-4-(prop-2-enoyloxymethoxy)phenyl]propanoate (CID 59221145) is [4-[4-[3-[2-fluoro-4-(prop-2-enoyloxymethoxy)phenyl]propanoyloxy]phenyl]sulfonylphenyl] 3-[2-fluoro-4-(prop-2-enoyloxymethoxy)phenyl]propanoate.
What is the SMILES notation for [4-[4-[3-[2-fluoro-4-(prop-2-enoyloxymethoxy)phenyl]propanoyloxy]phenyl]sulfonylphenyl] 3-[2-fluoro-4-(prop-2-enoyloxymethoxy)phenyl]propanoate?
The canonical SMILES for [4-[4-[3-[2-fluoro-4-(prop-2-enoyloxymethoxy)phenyl]propanoyloxy]phenyl]sulfonylphenyl] 3-[2-fluoro-4-(prop-2-enoyloxymethoxy)phenyl]propanoate is C=CC(=O)OCOc1ccc(CCC(=O)Oc2ccc(S(=O)(=O)c3ccc(OC(=O)CCc4ccc(OCOC(=O)C=C)cc4F)cc3)cc2)c(F)c1.
What is the InChIKey of [4-[4-[3-[2-fluoro-4-(prop-2-enoyloxymethoxy)phenyl]propanoyloxy]phenyl]sulfonylphenyl] 3-[2-fluoro-4-(prop-2-enoyloxymethoxy)phenyl]propanoate?
The InChIKey is RZVRYOILDLSITR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32F2O12S/c1-3-35(41)49-23-47-29-9-5-25(33(39)21-29)7-19-37(43)51-27-11-15-31(16-12-27)53(45,46)32-17-13-28(14-18-32)52-38(44)20-8-26-6-10-30(22-34(26)40)48-24-50-36(42)4-2/h3-6,9-18,21-22H,1-2,7-8,19-20,23-24H2.
What are the key properties of [4-[4-[3-[2-fluoro-4-(prop-2-enoyloxymethoxy)phenyl]propanoyloxy]phenyl]sulfonylphenyl] 3-[2-fluoro-4-(prop-2-enoyloxymethoxy)phenyl]propanoate?
[4-[4-[3-[2-fluoro-4-(prop-2-enoyloxymethoxy)phenyl]propanoyloxy]phenyl]sulfonylphenyl] 3-[2-fluoro-4-(prop-2-enoyloxymethoxy)phenyl]propanoate has a molecular weight of 750.72 g/mol, XLogP of 6.01, 18 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[3-[2-fluoro-4-(prop-2-enoyloxymethoxy)phenyl]propanoyloxy]phenyl]sulfonylphenyl] 3-[2-fluoro-4-(prop-2-enoyloxymethoxy)phenyl]propanoate is sourced from PubChem (CID 59221145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).