4-[5-(2,6-dichloro-4-methylphenoxy)-2-hydroxyphenyl]benzamide;4-[5-[2,6-dichloro-4-(propanoylamino)phenoxy]-2-hydroxyphenyl]-2-fluorobenzamide

C42H32Cl4FN3O7 — CID 164986871

IUPAC4-[5-(2,6-dichloro-4-methylphenoxy)-2-hydroxyphenyl]benzamide;4-[5-[2,6-dichloro-4-(propanoylamino)phenoxy]-2-hydroxyphenyl]-2-fluorobenzamide
SMILESCCC(=O)Nc1cc(Cl)c(Oc2ccc(O)c(-c3ccc(C(N)=O)c(F)c3)c2)c(Cl)c1.Cc1cc(Cl)c(Oc2ccc(O)c(-c3ccc(C(N)=O)cc3)c2)c(Cl)c1
InChIInChI=1S/C22H17Cl2FN2O4.C20H15Cl2NO3/c1-2-20(29)27-12-8-16(23)21(17(24)9-12)31-13-4-6-19(28)15(10-13)11-3-5-14(22(26)30)18(25)7-11;1-11-8-16(21)19(17(22)9-11)26-14-6-7-18(24)15(10-14)12-2-4-13(5-3-12)20(23)25/h3-10,28H,2H2,1H3,(H2,26,30)(H,27,29);2-10,24H,1H3,(H2,23,25)
InChIKeyGHEFUZVLCRRDBX-UHFFFAOYSA-N
MW851.54 g/mol
LogP11.31
Rot. Bonds10

About 4-[5-(2,6-dichloro-4-methylphenoxy)-2-hydroxyphenyl]benzamide;4-[5-[2,6-dichloro-4-(propanoylamino)phenoxy]-2-hydroxyphenyl]-2-fluorobenzamide

4-[5-(2,6-dichloro-4-methylphenoxy)-2-hydroxyphenyl]benzamide;4-[5-[2,6-dichloro-4-(propanoylamino)phenoxy]-2-hydroxyphenyl]-2-fluorobenzamide (PubChem CID 164986871) has the molecular formula C42H32Cl4FN3O7 and a molecular weight of 851.54 g/mol. Its IUPAC name is 4-[5-(2,6-dichloro-4-methylphenoxy)-2-hydroxyphenyl]benzamide;4-[5-[2,6-dichloro-4-(propanoylamino)phenoxy]-2-hydroxyphenyl]-2-fluorobenzamide.

Molecular Properties

Compound Name4-[5-(2,6-dichloro-4-methylphenoxy)-2-hydroxyphenyl]benzamide;4-[5-[2,6-dichloro-4-(propanoylamino)phenoxy]-2-hydroxyphenyl]-2-fluorobenzamide
PubChem CID164986871
Molecular FormulaC42H32Cl4FN3O7
Molecular Weight851.54 g/mol
Exact Mass849.10
IUPAC Name4-[5-(2,6-dichloro-4-methylphenoxy)-2-hydroxyphenyl]benzamide;4-[5-[2,6-dichloro-4-(propanoylamino)phenoxy]-2-hydroxyphenyl]-2-fluorobenzamide
SMILESCCC(=O)Nc1cc(Cl)c(Oc2ccc(O)c(-c3ccc(C(N)=O)c(F)c3)c2)c(Cl)c1.Cc1cc(Cl)c(Oc2ccc(O)c(-c3ccc(C(N)=O)cc3)c2)c(Cl)c1
InChIInChI=1S/C22H17Cl2FN2O4.C20H15Cl2NO3/c1-2-20(29)27-12-8-16(23)21(17(24)9-12)31-13-4-6-19(28)15(10-13)11-3-5-14(22(26)30)18(25)7-11;1-11-8-16(21)19(17(22)9-11)26-14-6-7-18(24)15(10-14)12-2-4-13(5-3-12)20(23)25/h3-10,28H,2H2,1H3,(H2,26,30)(H,27,29);2-10,24H,1H3,(H2,23,25)
InChIKeyGHEFUZVLCRRDBX-UHFFFAOYSA-N
XLogP11.31
TPSA174.20 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.54
LogP ≤ 511.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(2,6-dichloro-4-methylphenoxy)-2-hydroxyphenyl]benzamide;4-[5-[2,6-dichloro-4-(propanoylamino)phenoxy]-2-hydroxyphenyl]-2-fluorobenzamide?
The IUPAC name of 4-[5-(2,6-dichloro-4-methylphenoxy)-2-hydroxyphenyl]benzamide;4-[5-[2,6-dichloro-4-(propanoylamino)phenoxy]-2-hydroxyphenyl]-2-fluorobenzamide (CID 164986871) is 4-[5-(2,6-dichloro-4-methylphenoxy)-2-hydroxyphenyl]benzamide;4-[5-[2,6-dichloro-4-(propanoylamino)phenoxy]-2-hydroxyphenyl]-2-fluorobenzamide.
What is the SMILES notation for 4-[5-(2,6-dichloro-4-methylphenoxy)-2-hydroxyphenyl]benzamide;4-[5-[2,6-dichloro-4-(propanoylamino)phenoxy]-2-hydroxyphenyl]-2-fluorobenzamide?
The canonical SMILES for 4-[5-(2,6-dichloro-4-methylphenoxy)-2-hydroxyphenyl]benzamide;4-[5-[2,6-dichloro-4-(propanoylamino)phenoxy]-2-hydroxyphenyl]-2-fluorobenzamide is CCC(=O)Nc1cc(Cl)c(Oc2ccc(O)c(-c3ccc(C(N)=O)c(F)c3)c2)c(Cl)c1.Cc1cc(Cl)c(Oc2ccc(O)c(-c3ccc(C(N)=O)cc3)c2)c(Cl)c1.
What is the InChIKey of 4-[5-(2,6-dichloro-4-methylphenoxy)-2-hydroxyphenyl]benzamide;4-[5-[2,6-dichloro-4-(propanoylamino)phenoxy]-2-hydroxyphenyl]-2-fluorobenzamide?
The InChIKey is GHEFUZVLCRRDBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2FN2O4.C20H15Cl2NO3/c1-2-20(29)27-12-8-16(23)21(17(24)9-12)31-13-4-6-19(28)15(10-13)11-3-5-14(22(26)30)18(25)7-11;1-11-8-16(21)19(17(22)9-11)26-14-6-7-18(24)15(10-14)12-2-4-13(5-3-12)20(23)25/h3-10,28H,2H2,1H3,(H2,26,30)(H,27,29);2-10,24H,1H3,(H2,23,25).
What are the key properties of 4-[5-(2,6-dichloro-4-methylphenoxy)-2-hydroxyphenyl]benzamide;4-[5-[2,6-dichloro-4-(propanoylamino)phenoxy]-2-hydroxyphenyl]-2-fluorobenzamide?
4-[5-(2,6-dichloro-4-methylphenoxy)-2-hydroxyphenyl]benzamide;4-[5-[2,6-dichloro-4-(propanoylamino)phenoxy]-2-hydroxyphenyl]-2-fluorobenzamide has a molecular weight of 851.54 g/mol, XLogP of 11.31, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2,6-dichloro-4-methylphenoxy)-2-hydroxyphenyl]benzamide;4-[5-[2,6-dichloro-4-(propanoylamino)phenoxy]-2-hydroxyphenyl]-2-fluorobenzamide is sourced from PubChem (CID 164986871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).