4-tert-butyl-N-[4-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-2-hydroxyphenyl]benzamide

C26H27ClN2O4 — CID 17362970

IUPAC4-tert-butyl-N-[4-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-2-hydroxyphenyl]benzamide
SMILESCc1cc(Cl)ccc1OCC(=O)Nc1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)c(O)c1
InChIInChI=1S/C26H27ClN2O4/c1-16-13-19(27)9-12-23(16)33-15-24(31)28-20-10-11-21(22(30)14-20)29-25(32)17-5-7-18(8-6-17)26(2,3)4/h5-14,30H,15H2,1-4H3,(H,28,31)(H,29,32)
InChIKeyBMUWZDPZRFEIPK-UHFFFAOYSA-N
MW466.97 g/mol
LogP5.92
Rot. Bonds6

About 4-tert-butyl-N-[4-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-2-hydroxyphenyl]benzamide

4-tert-butyl-N-[4-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-2-hydroxyphenyl]benzamide (PubChem CID 17362970) has the molecular formula C26H27ClN2O4 and a molecular weight of 466.97 g/mol. Its IUPAC name is 4-tert-butyl-N-[4-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-2-hydroxyphenyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[4-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-2-hydroxyphenyl]benzamide
PubChem CID17362970
Molecular FormulaC26H27ClN2O4
Molecular Weight466.97 g/mol
Exact Mass466.17
IUPAC Name4-tert-butyl-N-[4-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-2-hydroxyphenyl]benzamide
SMILESCc1cc(Cl)ccc1OCC(=O)Nc1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)c(O)c1
InChIInChI=1S/C26H27ClN2O4/c1-16-13-19(27)9-12-23(16)33-15-24(31)28-20-10-11-21(22(30)14-20)29-25(32)17-5-7-18(8-6-17)26(2,3)4/h5-14,30H,15H2,1-4H3,(H,28,31)(H,29,32)
InChIKeyBMUWZDPZRFEIPK-UHFFFAOYSA-N
XLogP5.92
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.97
LogP ≤ 55.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-N-(2-methoxyethyl)benzamide
CID 17218208
N-(4-chloro-2-methylphenyl)-3-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]benzamide
CID 16548736
2-(4-chloro-2-methylphenoxy)-N-(3,5-dibromo-4-hydroxyphenyl)acetamide
CID 5119772
N-[4-[[2-(2,4-dimethylphenoxy)acetyl]amino]-2-hydroxyphenyl]-2-methylbenzamide
CID 9322656
N-(4-aminophenyl)-2-(4-chloro-2-methylphenoxy)acetamide
CID 16789348
4-chloro-N'-[2-(4-chloro-2-methylphenoxy)acetyl]benzohydrazide
CID 5182764
2-(4-chloro-2-methylphenoxy)-N-(2,4-dichlorophenyl)acetamide
CID 923084
N-[4-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-2,5-dimethoxyphenyl]benzamide
CID 19180531
4-tert-butyl-N-[4-[[2-(2-chlorophenoxy)acetyl]amino]phenyl]benzamide
CID 1221634
N-[4-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamoyl]phenyl]-4-tert-butylbenzamide
CID 5120298
N-(2-amino-4-chlorophenyl)-2-(4-chloro-2-methylphenoxy)acetamide
CID 29045302
4-tert-butyl-N-[4-[[2-(2,5-dimethylphenoxy)acetyl]amino]phenyl]benzamide
CID 17235006

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[4-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-2-hydroxyphenyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[4-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-2-hydroxyphenyl]benzamide (CID 17362970) is 4-tert-butyl-N-[4-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-2-hydroxyphenyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[4-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-2-hydroxyphenyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[4-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-2-hydroxyphenyl]benzamide is Cc1cc(Cl)ccc1OCC(=O)Nc1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)c(O)c1.
What is the InChIKey of 4-tert-butyl-N-[4-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-2-hydroxyphenyl]benzamide?
The InChIKey is BMUWZDPZRFEIPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN2O4/c1-16-13-19(27)9-12-23(16)33-15-24(31)28-20-10-11-21(22(30)14-20)29-25(32)17-5-7-18(8-6-17)26(2,3)4/h5-14,30H,15H2,1-4H3,(H,28,31)(H,29,32).
What are the key properties of 4-tert-butyl-N-[4-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-2-hydroxyphenyl]benzamide?
4-tert-butyl-N-[4-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-2-hydroxyphenyl]benzamide has a molecular weight of 466.97 g/mol, XLogP of 5.92, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[4-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-2-hydroxyphenyl]benzamide is sourced from PubChem (CID 17362970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).