2-chloro-N-[5-chloro-4-[2-(2-chloro-4-methylphenoxy)propanoylamino]-2-hydroxyphenyl]benzamide;N-[5-chloro-4-[2-(2,4-dimethylphenoxy)butanoylamino]-2-hydroxyphenyl]benzamide

C48H44Cl4N4O8 — CID 54083407

IUPAC2-chloro-N-[5-chloro-4-[2-(2-chloro-4-methylphenoxy)propanoylamino]-2-hydroxyphenyl]benzamide;N-[5-chloro-4-[2-(2,4-dimethylphenoxy)butanoylamino]-2-hydroxyphenyl]benzamide
SMILESCCC(Oc1ccc(C)cc1C)C(=O)Nc1cc(O)c(NC(=O)c2ccccc2)cc1Cl.Cc1ccc(OC(C)C(=O)Nc2cc(O)c(NC(=O)c3ccccc3Cl)cc2Cl)c(Cl)c1
InChIInChI=1S/C25H25ClN2O4.C23H19Cl3N2O4/c1-4-22(32-23-11-10-15(2)12-16(23)3)25(31)27-19-14-21(29)20(13-18(19)26)28-24(30)17-8-6-5-7-9-17;1-12-7-8-21(17(26)9-12)32-13(2)22(30)27-18-11-20(29)19(10-16(18)25)28-23(31)14-5-3-4-6-15(14)24/h5-14,22,29H,4H2,1-3H3,(H,27,31)(H,28,30);3-11,13,29H,1-2H3,(H,27,30)(H,28,31)
InChIKeyMOSRHUKSXGWHJQ-UHFFFAOYSA-N
MW946.71 g/mol
LogP12.03
Rot. Bonds13

About 2-chloro-N-[5-chloro-4-[2-(2-chloro-4-methylphenoxy)propanoylamino]-2-hydroxyphenyl]benzamide;N-[5-chloro-4-[2-(2,4-dimethylphenoxy)butanoylamino]-2-hydroxyphenyl]benzamide

2-chloro-N-[5-chloro-4-[2-(2-chloro-4-methylphenoxy)propanoylamino]-2-hydroxyphenyl]benzamide;N-[5-chloro-4-[2-(2,4-dimethylphenoxy)butanoylamino]-2-hydroxyphenyl]benzamide (PubChem CID 54083407) has the molecular formula C48H44Cl4N4O8 and a molecular weight of 946.71 g/mol. Its IUPAC name is 2-chloro-N-[5-chloro-4-[2-(2-chloro-4-methylphenoxy)propanoylamino]-2-hydroxyphenyl]benzamide;N-[5-chloro-4-[2-(2,4-dimethylphenoxy)butanoylamino]-2-hydroxyphenyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[5-chloro-4-[2-(2-chloro-4-methylphenoxy)propanoylamino]-2-hydroxyphenyl]benzamide;N-[5-chloro-4-[2-(2,4-dimethylphenoxy)butanoylamino]-2-hydroxyphenyl]benzamide
PubChem CID54083407
Molecular FormulaC48H44Cl4N4O8
Molecular Weight946.71 g/mol
Exact Mass944.19
IUPAC Name2-chloro-N-[5-chloro-4-[2-(2-chloro-4-methylphenoxy)propanoylamino]-2-hydroxyphenyl]benzamide;N-[5-chloro-4-[2-(2,4-dimethylphenoxy)butanoylamino]-2-hydroxyphenyl]benzamide
SMILESCCC(Oc1ccc(C)cc1C)C(=O)Nc1cc(O)c(NC(=O)c2ccccc2)cc1Cl.Cc1ccc(OC(C)C(=O)Nc2cc(O)c(NC(=O)c3ccccc3Cl)cc2Cl)c(Cl)c1
InChIInChI=1S/C25H25ClN2O4.C23H19Cl3N2O4/c1-4-22(32-23-11-10-15(2)12-16(23)3)25(31)27-19-14-21(29)20(13-18(19)26)28-24(30)17-8-6-5-7-9-17;1-12-7-8-21(17(26)9-12)32-13(2)22(30)27-18-11-20(29)19(10-16(18)25)28-23(31)14-5-3-4-6-15(14)24/h5-14,22,29H,4H2,1-3H3,(H,27,31)(H,28,30);3-11,13,29H,1-2H3,(H,27,30)(H,28,31)
InChIKeyMOSRHUKSXGWHJQ-UHFFFAOYSA-N
XLogP12.03
TPSA175.32 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500946.71
LogP ≤ 512.03
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 2-chloro-N-[5-chloro-4-[2-(2-chloro-4-methylphenoxy)propanoylamino]-2-hydroxyphenyl]benzamide;N-[5-chloro-4-[2-(2,4-dimethylphenoxy)butanoylamino]-2-hydroxyphenyl]benzamide with MolForge

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Related Compounds

N-[4-[2-(2,4-dimethylphenoxy)propanoylamino]-5-fluoro-2-hydroxyphenyl]benzamide
CID 20576475
(2R)-2-(2-chlorophenoxy)-N-(2,4-dimethylphenyl)butanamide
CID 30396975
N-[4-[2-(benzenesulfonyl)butanoylamino]-5-chloro-2-hydroxyphenyl]-2-chloro-4-methylbenzamide
CID 59950451
N-(2-chlorophenyl)-2-(2,5-dimethylphenoxy)butanamide
CID 132760463
N-[(2S)-butan-2-yl]-2-[[(2R)-2-(2,4-dimethylphenoxy)propanoyl]amino]benzamide
CID 9173023
(2S)-2-(2-chlorophenoxy)-N-(2,4,5-trichlorophenyl)butanamide
CID 28573436
(2R)-2-(2-chlorophenoxy)-N-(2,4,5-trichlorophenyl)butanamide
CID 28573433
(2R)-2-(2,4-dimethylphenoxy)-N-(2,4-dimethylphenyl)butanamide
CID 99133066
N-[4-[2-(4-aminophenoxy)tetradecanoylamino]-5-chloro-2-hydroxyphenyl]benzamide
CID 14122422
N-[5-chloro-2-hydroxy-4-[2-(3-methylphenyl)sulfonylbutanoylamino]phenyl]-2-phenoxybutanamide
CID 20665617
2-(2,4-dimethylphenoxy)-N-(2-methoxy-5-methylphenyl)butanamide
CID 132651179
2-(2-chlorophenoxy)-N-(2,5-dimethylphenyl)propanamide
CID 4931956

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[5-chloro-4-[2-(2-chloro-4-methylphenoxy)propanoylamino]-2-hydroxyphenyl]benzamide;N-[5-chloro-4-[2-(2,4-dimethylphenoxy)butanoylamino]-2-hydroxyphenyl]benzamide?
The IUPAC name of 2-chloro-N-[5-chloro-4-[2-(2-chloro-4-methylphenoxy)propanoylamino]-2-hydroxyphenyl]benzamide;N-[5-chloro-4-[2-(2,4-dimethylphenoxy)butanoylamino]-2-hydroxyphenyl]benzamide (CID 54083407) is 2-chloro-N-[5-chloro-4-[2-(2-chloro-4-methylphenoxy)propanoylamino]-2-hydroxyphenyl]benzamide;N-[5-chloro-4-[2-(2,4-dimethylphenoxy)butanoylamino]-2-hydroxyphenyl]benzamide.
What is the SMILES notation for 2-chloro-N-[5-chloro-4-[2-(2-chloro-4-methylphenoxy)propanoylamino]-2-hydroxyphenyl]benzamide;N-[5-chloro-4-[2-(2,4-dimethylphenoxy)butanoylamino]-2-hydroxyphenyl]benzamide?
The canonical SMILES for 2-chloro-N-[5-chloro-4-[2-(2-chloro-4-methylphenoxy)propanoylamino]-2-hydroxyphenyl]benzamide;N-[5-chloro-4-[2-(2,4-dimethylphenoxy)butanoylamino]-2-hydroxyphenyl]benzamide is CCC(Oc1ccc(C)cc1C)C(=O)Nc1cc(O)c(NC(=O)c2ccccc2)cc1Cl.Cc1ccc(OC(C)C(=O)Nc2cc(O)c(NC(=O)c3ccccc3Cl)cc2Cl)c(Cl)c1.
What is the InChIKey of 2-chloro-N-[5-chloro-4-[2-(2-chloro-4-methylphenoxy)propanoylamino]-2-hydroxyphenyl]benzamide;N-[5-chloro-4-[2-(2,4-dimethylphenoxy)butanoylamino]-2-hydroxyphenyl]benzamide?
The InChIKey is MOSRHUKSXGWHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN2O4.C23H19Cl3N2O4/c1-4-22(32-23-11-10-15(2)12-16(23)3)25(31)27-19-14-21(29)20(13-18(19)26)28-24(30)17-8-6-5-7-9-17;1-12-7-8-21(17(26)9-12)32-13(2)22(30)27-18-11-20(29)19(10-16(18)25)28-23(31)14-5-3-4-6-15(14)24/h5-14,22,29H,4H2,1-3H3,(H,27,31)(H,28,30);3-11,13,29H,1-2H3,(H,27,30)(H,28,31).
What are the key properties of 2-chloro-N-[5-chloro-4-[2-(2-chloro-4-methylphenoxy)propanoylamino]-2-hydroxyphenyl]benzamide;N-[5-chloro-4-[2-(2,4-dimethylphenoxy)butanoylamino]-2-hydroxyphenyl]benzamide?
2-chloro-N-[5-chloro-4-[2-(2-chloro-4-methylphenoxy)propanoylamino]-2-hydroxyphenyl]benzamide;N-[5-chloro-4-[2-(2,4-dimethylphenoxy)butanoylamino]-2-hydroxyphenyl]benzamide has a molecular weight of 946.71 g/mol, XLogP of 12.03, 13 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[5-chloro-4-[2-(2-chloro-4-methylphenoxy)propanoylamino]-2-hydroxyphenyl]benzamide;N-[5-chloro-4-[2-(2,4-dimethylphenoxy)butanoylamino]-2-hydroxyphenyl]benzamide is sourced from PubChem (CID 54083407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).