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

C22H18Cl2N2O4 — CID 119025614

IUPAC4-[5-[2,6-dichloro-4-(propanoylamino)phenoxy]-2-hydroxyphenyl]benzamide
SMILESCCC(=O)Nc1cc(Cl)c(Oc2ccc(O)c(-c3ccc(C(N)=O)cc3)c2)c(Cl)c1
InChIInChI=1S/C22H18Cl2N2O4/c1-2-20(28)26-14-9-17(23)21(18(24)10-14)30-15-7-8-19(27)16(11-15)12-3-5-13(6-4-12)22(25)29/h3-11,27H,2H2,1H3,(H2,25,29)(H,26,28)
InChIKeyPKFMISFXTVJIPA-UHFFFAOYSA-N
MW445.30 g/mol
LogP5.61
Rot. Bonds6

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

4-[5-[2,6-dichloro-4-(propanoylamino)phenoxy]-2-hydroxyphenyl]benzamide (PubChem CID 119025614) has the molecular formula C22H18Cl2N2O4 and a molecular weight of 445.30 g/mol. Its IUPAC name is 4-[5-[2,6-dichloro-4-(propanoylamino)phenoxy]-2-hydroxyphenyl]benzamide.

Molecular Properties

Compound Name4-[5-[2,6-dichloro-4-(propanoylamino)phenoxy]-2-hydroxyphenyl]benzamide
PubChem CID119025614
Molecular FormulaC22H18Cl2N2O4
Molecular Weight445.30 g/mol
Exact Mass444.06
IUPAC Name4-[5-[2,6-dichloro-4-(propanoylamino)phenoxy]-2-hydroxyphenyl]benzamide
SMILESCCC(=O)Nc1cc(Cl)c(Oc2ccc(O)c(-c3ccc(C(N)=O)cc3)c2)c(Cl)c1
InChIInChI=1S/C22H18Cl2N2O4/c1-2-20(28)26-14-9-17(23)21(18(24)10-14)30-15-7-8-19(27)16(11-15)12-3-5-13(6-4-12)22(25)29/h3-11,27H,2H2,1H3,(H2,25,29)(H,26,28)
InChIKeyPKFMISFXTVJIPA-UHFFFAOYSA-N
XLogP5.61
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.30
LogP ≤ 55.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[2,6-dichloro-4-(propanoylamino)phenoxy]-2-hydroxyphenyl]benzamide?
The IUPAC name of 4-[5-[2,6-dichloro-4-(propanoylamino)phenoxy]-2-hydroxyphenyl]benzamide (CID 119025614) is 4-[5-[2,6-dichloro-4-(propanoylamino)phenoxy]-2-hydroxyphenyl]benzamide.
What is the SMILES notation for 4-[5-[2,6-dichloro-4-(propanoylamino)phenoxy]-2-hydroxyphenyl]benzamide?
The canonical SMILES for 4-[5-[2,6-dichloro-4-(propanoylamino)phenoxy]-2-hydroxyphenyl]benzamide is CCC(=O)Nc1cc(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-(propanoylamino)phenoxy]-2-hydroxyphenyl]benzamide?
The InChIKey is PKFMISFXTVJIPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2N2O4/c1-2-20(28)26-14-9-17(23)21(18(24)10-14)30-15-7-8-19(27)16(11-15)12-3-5-13(6-4-12)22(25)29/h3-11,27H,2H2,1H3,(H2,25,29)(H,26,28).
What are the key properties of 4-[5-[2,6-dichloro-4-(propanoylamino)phenoxy]-2-hydroxyphenyl]benzamide?
4-[5-[2,6-dichloro-4-(propanoylamino)phenoxy]-2-hydroxyphenyl]benzamide has a molecular weight of 445.30 g/mol, XLogP of 5.61, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2,6-dichloro-4-(propanoylamino)phenoxy]-2-hydroxyphenyl]benzamide is sourced from PubChem (CID 119025614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).