3-[5-[2,6-dichloro-4-(propanoylamino)phenoxy]-2-hydroxyphenyl]benzamide

C22H18Cl2N2O4 — CID 127051934

IUPAC3-[5-[2,6-dichloro-4-(propanoylamino)phenoxy]-2-hydroxyphenyl]benzamide
SMILESCCC(=O)Nc1cc(Cl)c(Oc2ccc(O)c(-c3cccc(C(N)=O)c3)c2)c(Cl)c1
InChIInChI=1S/C22H18Cl2N2O4/c1-2-20(28)26-14-9-17(23)21(18(24)10-14)30-15-6-7-19(27)16(11-15)12-4-3-5-13(8-12)22(25)29/h3-11,27H,2H2,1H3,(H2,25,29)(H,26,28)
InChIKeyHOVXGCGAAGTKQF-UHFFFAOYSA-N
MW445.30 g/mol
LogP5.61
Rot. Bonds6

About 3-[5-[2,6-dichloro-4-(propanoylamino)phenoxy]-2-hydroxyphenyl]benzamide

3-[5-[2,6-dichloro-4-(propanoylamino)phenoxy]-2-hydroxyphenyl]benzamide (PubChem CID 127051934) has the molecular formula C22H18Cl2N2O4 and a molecular weight of 445.30 g/mol. Its IUPAC name is 3-[5-[2,6-dichloro-4-(propanoylamino)phenoxy]-2-hydroxyphenyl]benzamide.

Molecular Properties

Compound Name3-[5-[2,6-dichloro-4-(propanoylamino)phenoxy]-2-hydroxyphenyl]benzamide
PubChem CID127051934
Molecular FormulaC22H18Cl2N2O4
Molecular Weight445.30 g/mol
Exact Mass444.06
IUPAC Name3-[5-[2,6-dichloro-4-(propanoylamino)phenoxy]-2-hydroxyphenyl]benzamide
SMILESCCC(=O)Nc1cc(Cl)c(Oc2ccc(O)c(-c3cccc(C(N)=O)c3)c2)c(Cl)c1
InChIInChI=1S/C22H18Cl2N2O4/c1-2-20(28)26-14-9-17(23)21(18(24)10-14)30-15-6-7-19(27)16(11-15)12-4-3-5-13(8-12)22(25)29/h3-11,27H,2H2,1H3,(H2,25,29)(H,26,28)
InChIKeyHOVXGCGAAGTKQF-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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Related Compounds

N-[4-[3-[4-(carbamoylamino)phenyl]-4-hydroxyphenoxy]-3,5-dichlorophenyl]acetamide
CID 154601791
2-[3,5-dichloro-4-[3-(3-ethoxyphenyl)-4-hydroxyphenoxy]phenyl]acetic acid
CID 69038710
methyl 3-[4-[3-(butylsulfamoyl)-4-hydroxyphenoxy]-3,5-dichloroanilino]-3-oxopropanoate
CID 142657581
methyl 3-[4-[4-hydroxy-3-(4-methylphenyl)phenoxy]-3,5-dimethylanilino]-3-oxopropanoate
CID 69260442
N-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]propanamide
CID 127050521
N-[3-(6-chloropyridazin-3-yl)phenyl]propanamide
CID 14280296
N-(3-acetylphenyl)propanamide
CID 903063
N-[(4-methoxyphenyl)-phenylmethyl]-3-(propanoylamino)benzamide
CID 55824777
N-[3-(5-chloro-2-hydroxyphenyl)phenyl]acetamide
CID 134858754
N-(3-chloro-4,5-diethoxyphenyl)propanamide
CID 13343225
2-[[3,5-dichloro-4-[3-(3-chlorophenyl)-4-hydroxyphenoxy]-2-pyridinyl]amino]acetic acid
CID 20732338
3-[(propanoylamino)methyl]benzamide
CID 32636451

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2,6-dichloro-4-(propanoylamino)phenoxy]-2-hydroxyphenyl]benzamide?
The IUPAC name of 3-[5-[2,6-dichloro-4-(propanoylamino)phenoxy]-2-hydroxyphenyl]benzamide (CID 127051934) is 3-[5-[2,6-dichloro-4-(propanoylamino)phenoxy]-2-hydroxyphenyl]benzamide.
What is the SMILES notation for 3-[5-[2,6-dichloro-4-(propanoylamino)phenoxy]-2-hydroxyphenyl]benzamide?
The canonical SMILES for 3-[5-[2,6-dichloro-4-(propanoylamino)phenoxy]-2-hydroxyphenyl]benzamide is CCC(=O)Nc1cc(Cl)c(Oc2ccc(O)c(-c3cccc(C(N)=O)c3)c2)c(Cl)c1.
What is the InChIKey of 3-[5-[2,6-dichloro-4-(propanoylamino)phenoxy]-2-hydroxyphenyl]benzamide?
The InChIKey is HOVXGCGAAGTKQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2N2O4/c1-2-20(28)26-14-9-17(23)21(18(24)10-14)30-15-6-7-19(27)16(11-15)12-4-3-5-13(8-12)22(25)29/h3-11,27H,2H2,1H3,(H2,25,29)(H,26,28).
What are the key properties of 3-[5-[2,6-dichloro-4-(propanoylamino)phenoxy]-2-hydroxyphenyl]benzamide?
3-[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 3-[5-[2,6-dichloro-4-(propanoylamino)phenoxy]-2-hydroxyphenyl]benzamide is sourced from PubChem (CID 127051934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).