N-(5-tert-butyl-2-hydroxyphenyl)-3-chloro-4-hydroxybenzamide

C17H18ClNO3 — CID 29265235

IUPACN-(5-tert-butyl-2-hydroxyphenyl)-3-chloro-4-hydroxybenzamide
SMILESCC(C)(C)c1ccc(O)c(NC(=O)c2ccc(O)c(Cl)c2)c1
InChIInChI=1S/C17H18ClNO3/c1-17(2,3)11-5-7-15(21)13(9-11)19-16(22)10-4-6-14(20)12(18)8-10/h4-9,20-21H,1-3H3,(H,19,22)
InChIKeyOXGXPPWEIHWCBW-UHFFFAOYSA-N
MW319.79 g/mol
LogP4.30
Rot. Bonds2

About N-(5-tert-butyl-2-hydroxyphenyl)-3-chloro-4-hydroxybenzamide

N-(5-tert-butyl-2-hydroxyphenyl)-3-chloro-4-hydroxybenzamide (PubChem CID 29265235) has the molecular formula C17H18ClNO3 and a molecular weight of 319.79 g/mol. Its IUPAC name is N-(5-tert-butyl-2-hydroxyphenyl)-3-chloro-4-hydroxybenzamide.

Molecular Properties

Compound NameN-(5-tert-butyl-2-hydroxyphenyl)-3-chloro-4-hydroxybenzamide
PubChem CID29265235
Molecular FormulaC17H18ClNO3
Molecular Weight319.79 g/mol
Exact Mass319.10
IUPAC NameN-(5-tert-butyl-2-hydroxyphenyl)-3-chloro-4-hydroxybenzamide
SMILESCC(C)(C)c1ccc(O)c(NC(=O)c2ccc(O)c(Cl)c2)c1
InChIInChI=1S/C17H18ClNO3/c1-17(2,3)11-5-7-15(21)13(9-11)19-16(22)10-4-6-14(20)12(18)8-10/h4-9,20-21H,1-3H3,(H,19,22)
InChIKeyOXGXPPWEIHWCBW-UHFFFAOYSA-N
XLogP4.30
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.79
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-2-hydroxyphenyl)-3-chloro-4-hydroxybenzamide?
The IUPAC name of N-(5-tert-butyl-2-hydroxyphenyl)-3-chloro-4-hydroxybenzamide (CID 29265235) is N-(5-tert-butyl-2-hydroxyphenyl)-3-chloro-4-hydroxybenzamide.
What is the SMILES notation for N-(5-tert-butyl-2-hydroxyphenyl)-3-chloro-4-hydroxybenzamide?
The canonical SMILES for N-(5-tert-butyl-2-hydroxyphenyl)-3-chloro-4-hydroxybenzamide is CC(C)(C)c1ccc(O)c(NC(=O)c2ccc(O)c(Cl)c2)c1.
What is the InChIKey of N-(5-tert-butyl-2-hydroxyphenyl)-3-chloro-4-hydroxybenzamide?
The InChIKey is OXGXPPWEIHWCBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO3/c1-17(2,3)11-5-7-15(21)13(9-11)19-16(22)10-4-6-14(20)12(18)8-10/h4-9,20-21H,1-3H3,(H,19,22).
What are the key properties of N-(5-tert-butyl-2-hydroxyphenyl)-3-chloro-4-hydroxybenzamide?
N-(5-tert-butyl-2-hydroxyphenyl)-3-chloro-4-hydroxybenzamide has a molecular weight of 319.79 g/mol, XLogP of 4.30, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-tert-butyl-2-hydroxyphenyl)-3-chloro-4-hydroxybenzamide is sourced from PubChem (CID 29265235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).