[3-fluoro-4-[3-[4-[4-[3-[2-fluoro-4-(2-methylprop-2-enoyloxymethoxy)phenyl]propanoyloxy]phenyl]sulfonylphenoxy]-3-oxopropyl]phenoxy]methyl 2-methylprop-2-enoate

C40H36F2O12S — CID 59221184

IUPAC[3-fluoro-4-[3-[4-[4-[3-[2-fluoro-4-(2-methylprop-2-enoyloxymethoxy)phenyl]propanoyloxy]phenyl]sulfonylphenoxy]-3-oxopropyl]phenoxy]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCOc1ccc(CCC(=O)Oc2ccc(S(=O)(=O)c3ccc(OC(=O)CCc4ccc(OCOC(=O)C(=C)C)cc4F)cc3)cc2)c(F)c1
InChIInChI=1S/C40H36F2O12S/c1-25(2)39(45)51-23-49-31-9-5-27(35(41)21-31)7-19-37(43)53-29-11-15-33(16-12-29)55(47,48)34-17-13-30(14-18-34)54-38(44)20-8-28-6-10-32(22-36(28)42)50-24-52-40(46)26(3)4/h5-6,9-18,21-22H,1,3,7-8,19-20,23-24H2,2,4H3
InChIKeySBYBCPPQSLQHBL-UHFFFAOYSA-N
MW778.78 g/mol
LogP6.79
Rot. Bonds18

About [3-fluoro-4-[3-[4-[4-[3-[2-fluoro-4-(2-methylprop-2-enoyloxymethoxy)phenyl]propanoyloxy]phenyl]sulfonylphenoxy]-3-oxopropyl]phenoxy]methyl 2-methylprop-2-enoate

[3-fluoro-4-[3-[4-[4-[3-[2-fluoro-4-(2-methylprop-2-enoyloxymethoxy)phenyl]propanoyloxy]phenyl]sulfonylphenoxy]-3-oxopropyl]phenoxy]methyl 2-methylprop-2-enoate (PubChem CID 59221184) has the molecular formula C40H36F2O12S and a molecular weight of 778.78 g/mol. Its IUPAC name is [3-fluoro-4-[3-[4-[4-[3-[2-fluoro-4-(2-methylprop-2-enoyloxymethoxy)phenyl]propanoyloxy]phenyl]sulfonylphenoxy]-3-oxopropyl]phenoxy]methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-fluoro-4-[3-[4-[4-[3-[2-fluoro-4-(2-methylprop-2-enoyloxymethoxy)phenyl]propanoyloxy]phenyl]sulfonylphenoxy]-3-oxopropyl]phenoxy]methyl 2-methylprop-2-enoate
PubChem CID59221184
Molecular FormulaC40H36F2O12S
Molecular Weight778.78 g/mol
Exact Mass778.19
IUPAC Name[3-fluoro-4-[3-[4-[4-[3-[2-fluoro-4-(2-methylprop-2-enoyloxymethoxy)phenyl]propanoyloxy]phenyl]sulfonylphenoxy]-3-oxopropyl]phenoxy]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCOc1ccc(CCC(=O)Oc2ccc(S(=O)(=O)c3ccc(OC(=O)CCc4ccc(OCOC(=O)C(=C)C)cc4F)cc3)cc2)c(F)c1
InChIInChI=1S/C40H36F2O12S/c1-25(2)39(45)51-23-49-31-9-5-27(35(41)21-31)7-19-37(43)53-29-11-15-33(16-12-29)55(47,48)34-17-13-30(14-18-34)54-38(44)20-8-28-6-10-32(22-36(28)42)50-24-52-40(46)26(3)4/h5-6,9-18,21-22H,1,3,7-8,19-20,23-24H2,2,4H3
InChIKeySBYBCPPQSLQHBL-UHFFFAOYSA-N
XLogP6.79
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500778.78
LogP ≤ 56.79
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 [3-fluoro-4-[3-[4-[4-[3-[2-fluoro-4-(2-methylprop-2-enoyloxymethoxy)phenyl]propanoyloxy]phenyl]sulfonylphenoxy]-3-oxopropyl]phenoxy]methyl 2-methylprop-2-enoate?
The IUPAC name of [3-fluoro-4-[3-[4-[4-[3-[2-fluoro-4-(2-methylprop-2-enoyloxymethoxy)phenyl]propanoyloxy]phenyl]sulfonylphenoxy]-3-oxopropyl]phenoxy]methyl 2-methylprop-2-enoate (CID 59221184) is [3-fluoro-4-[3-[4-[4-[3-[2-fluoro-4-(2-methylprop-2-enoyloxymethoxy)phenyl]propanoyloxy]phenyl]sulfonylphenoxy]-3-oxopropyl]phenoxy]methyl 2-methylprop-2-enoate.
What is the SMILES notation for [3-fluoro-4-[3-[4-[4-[3-[2-fluoro-4-(2-methylprop-2-enoyloxymethoxy)phenyl]propanoyloxy]phenyl]sulfonylphenoxy]-3-oxopropyl]phenoxy]methyl 2-methylprop-2-enoate?
The canonical SMILES for [3-fluoro-4-[3-[4-[4-[3-[2-fluoro-4-(2-methylprop-2-enoyloxymethoxy)phenyl]propanoyloxy]phenyl]sulfonylphenoxy]-3-oxopropyl]phenoxy]methyl 2-methylprop-2-enoate is C=C(C)C(=O)OCOc1ccc(CCC(=O)Oc2ccc(S(=O)(=O)c3ccc(OC(=O)CCc4ccc(OCOC(=O)C(=C)C)cc4F)cc3)cc2)c(F)c1.
What is the InChIKey of [3-fluoro-4-[3-[4-[4-[3-[2-fluoro-4-(2-methylprop-2-enoyloxymethoxy)phenyl]propanoyloxy]phenyl]sulfonylphenoxy]-3-oxopropyl]phenoxy]methyl 2-methylprop-2-enoate?
The InChIKey is SBYBCPPQSLQHBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36F2O12S/c1-25(2)39(45)51-23-49-31-9-5-27(35(41)21-31)7-19-37(43)53-29-11-15-33(16-12-29)55(47,48)34-17-13-30(14-18-34)54-38(44)20-8-28-6-10-32(22-36(28)42)50-24-52-40(46)26(3)4/h5-6,9-18,21-22H,1,3,7-8,19-20,23-24H2,2,4H3.
What are the key properties of [3-fluoro-4-[3-[4-[4-[3-[2-fluoro-4-(2-methylprop-2-enoyloxymethoxy)phenyl]propanoyloxy]phenyl]sulfonylphenoxy]-3-oxopropyl]phenoxy]methyl 2-methylprop-2-enoate?
[3-fluoro-4-[3-[4-[4-[3-[2-fluoro-4-(2-methylprop-2-enoyloxymethoxy)phenyl]propanoyloxy]phenyl]sulfonylphenoxy]-3-oxopropyl]phenoxy]methyl 2-methylprop-2-enoate has a molecular weight of 778.78 g/mol, XLogP of 6.79, 18 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-[3-[4-[4-[3-[2-fluoro-4-(2-methylprop-2-enoyloxymethoxy)phenyl]propanoyloxy]phenyl]sulfonylphenoxy]-3-oxopropyl]phenoxy]methyl 2-methylprop-2-enoate is sourced from PubChem (CID 59221184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).