2-chloro-N-[3-chloro-4-[2-(2-chloro-4-methylphenoxy)octanoylamino]-5-fluoro-2-hydroxyphenyl]benzamide

C28H28Cl3FN2O4 — CID 54557694

IUPAC2-chloro-N-[3-chloro-4-[2-(2-chloro-4-methylphenoxy)octanoylamino]-5-fluoro-2-hydroxyphenyl]benzamide
SMILESCCCCCCC(Oc1ccc(C)cc1Cl)C(=O)Nc1c(F)cc(NC(=O)c2ccccc2Cl)c(O)c1Cl
InChIInChI=1S/C28H28Cl3FN2O4/c1-3-4-5-6-11-23(38-22-13-12-16(2)14-19(22)30)28(37)34-25-20(32)15-21(26(35)24(25)31)33-27(36)17-9-7-8-10-18(17)29/h7-10,12-15,23,35H,3-6,11H2,1-2H3,(H,33,36)(H,34,37)
InChIKeyZOHVXHRHXPTLHZ-UHFFFAOYSA-N
MW581.90 g/mol
LogP8.41
Rot. Bonds11

About 2-chloro-N-[3-chloro-4-[2-(2-chloro-4-methylphenoxy)octanoylamino]-5-fluoro-2-hydroxyphenyl]benzamide

2-chloro-N-[3-chloro-4-[2-(2-chloro-4-methylphenoxy)octanoylamino]-5-fluoro-2-hydroxyphenyl]benzamide (PubChem CID 54557694) has the molecular formula C28H28Cl3FN2O4 and a molecular weight of 581.90 g/mol. Its IUPAC name is 2-chloro-N-[3-chloro-4-[2-(2-chloro-4-methylphenoxy)octanoylamino]-5-fluoro-2-hydroxyphenyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[3-chloro-4-[2-(2-chloro-4-methylphenoxy)octanoylamino]-5-fluoro-2-hydroxyphenyl]benzamide
PubChem CID54557694
Molecular FormulaC28H28Cl3FN2O4
Molecular Weight581.90 g/mol
Exact Mass580.11
IUPAC Name2-chloro-N-[3-chloro-4-[2-(2-chloro-4-methylphenoxy)octanoylamino]-5-fluoro-2-hydroxyphenyl]benzamide
SMILESCCCCCCC(Oc1ccc(C)cc1Cl)C(=O)Nc1c(F)cc(NC(=O)c2ccccc2Cl)c(O)c1Cl
InChIInChI=1S/C28H28Cl3FN2O4/c1-3-4-5-6-11-23(38-22-13-12-16(2)14-19(22)30)28(37)34-25-20(32)15-21(26(35)24(25)31)33-27(36)17-9-7-8-10-18(17)29/h7-10,12-15,23,35H,3-6,11H2,1-2H3,(H,33,36)(H,34,37)
InChIKeyZOHVXHRHXPTLHZ-UHFFFAOYSA-N
XLogP8.41
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.90
LogP ≤ 58.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3,5-dichloro-4-ethyl-2-hydroxyphenyl)-2-[4-methyl-2-(2-methylbutan-2-yl)phenoxy]dodecanamide
CID 59961227
N-(3,5-dichloro-2-hydroxy-4-methylphenyl)-2-octadecoxybenzamide
CID 5236290
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
N-(3,5-dichloro-2-hydroxy-4-methylphenyl)-2-(2-ethyl-4-methylphenoxy)butanamide
CID 18716695
(2R)-2-(2-chlorophenoxy)-N-(2,6-difluorophenyl)butanamide
CID 38002090
(2R)-2-(2-chlorophenoxy)-N-(2,4-dimethylphenyl)butanamide
CID 30396975
N-(2-chlorophenyl)-2-(2,5-dimethylphenoxy)butanamide
CID 132760463
N-(2-chloro-4-methylphenyl)-2,3-difluorobenzamide
CID 62650999
N-[4-[2-(4-aminophenoxy)tetradecanoylamino]-5-chloro-2-hydroxyphenyl]benzamide
CID 14122422
2-(2,4-dimethylphenoxy)-N-(2-methylpropyl)octanamide
CID 54249044
N-butyl-2-[[(2R)-2-(2-chlorophenoxy)butanoyl]amino]benzamide
CID 38008825
2-(2,4-dimethylphenoxy)-N-(4-methylphenyl)hexanamide
CID 20665661

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-chloro-4-[2-(2-chloro-4-methylphenoxy)octanoylamino]-5-fluoro-2-hydroxyphenyl]benzamide?
The IUPAC name of 2-chloro-N-[3-chloro-4-[2-(2-chloro-4-methylphenoxy)octanoylamino]-5-fluoro-2-hydroxyphenyl]benzamide (CID 54557694) is 2-chloro-N-[3-chloro-4-[2-(2-chloro-4-methylphenoxy)octanoylamino]-5-fluoro-2-hydroxyphenyl]benzamide.
What is the SMILES notation for 2-chloro-N-[3-chloro-4-[2-(2-chloro-4-methylphenoxy)octanoylamino]-5-fluoro-2-hydroxyphenyl]benzamide?
The canonical SMILES for 2-chloro-N-[3-chloro-4-[2-(2-chloro-4-methylphenoxy)octanoylamino]-5-fluoro-2-hydroxyphenyl]benzamide is CCCCCCC(Oc1ccc(C)cc1Cl)C(=O)Nc1c(F)cc(NC(=O)c2ccccc2Cl)c(O)c1Cl.
What is the InChIKey of 2-chloro-N-[3-chloro-4-[2-(2-chloro-4-methylphenoxy)octanoylamino]-5-fluoro-2-hydroxyphenyl]benzamide?
The InChIKey is ZOHVXHRHXPTLHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28Cl3FN2O4/c1-3-4-5-6-11-23(38-22-13-12-16(2)14-19(22)30)28(37)34-25-20(32)15-21(26(35)24(25)31)33-27(36)17-9-7-8-10-18(17)29/h7-10,12-15,23,35H,3-6,11H2,1-2H3,(H,33,36)(H,34,37).
What are the key properties of 2-chloro-N-[3-chloro-4-[2-(2-chloro-4-methylphenoxy)octanoylamino]-5-fluoro-2-hydroxyphenyl]benzamide?
2-chloro-N-[3-chloro-4-[2-(2-chloro-4-methylphenoxy)octanoylamino]-5-fluoro-2-hydroxyphenyl]benzamide has a molecular weight of 581.90 g/mol, XLogP of 8.41, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-chloro-4-[2-(2-chloro-4-methylphenoxy)octanoylamino]-5-fluoro-2-hydroxyphenyl]benzamide is sourced from PubChem (CID 54557694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).