methyl 3-chloro-4-[(3,5-ditert-butyl-2-hydroxybenzoyl)amino]benzoate

C23H28ClNO4 — CID 86274849

IUPACmethyl 3-chloro-4-[(3,5-ditert-butyl-2-hydroxybenzoyl)amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(Cl)c1
InChIInChI=1S/C23H28ClNO4/c1-22(2,3)14-11-15(19(26)16(12-14)23(4,5)6)20(27)25-18-9-8-13(10-17(18)24)21(28)29-7/h8-12,26H,1-7H3,(H,25,27)
InChIKeyNSTSNEYKBYZICN-UHFFFAOYSA-N
MW417.93 g/mol
LogP5.68
Rot. Bonds3

About methyl 3-chloro-4-[(3,5-ditert-butyl-2-hydroxybenzoyl)amino]benzoate

methyl 3-chloro-4-[(3,5-ditert-butyl-2-hydroxybenzoyl)amino]benzoate (PubChem CID 86274849) has the molecular formula C23H28ClNO4 and a molecular weight of 417.93 g/mol. Its IUPAC name is methyl 3-chloro-4-[(3,5-ditert-butyl-2-hydroxybenzoyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 3-chloro-4-[(3,5-ditert-butyl-2-hydroxybenzoyl)amino]benzoate
PubChem CID86274849
Molecular FormulaC23H28ClNO4
Molecular Weight417.93 g/mol
Exact Mass417.17
IUPAC Namemethyl 3-chloro-4-[(3,5-ditert-butyl-2-hydroxybenzoyl)amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(Cl)c1
InChIInChI=1S/C23H28ClNO4/c1-22(2,3)14-11-15(19(26)16(12-14)23(4,5)6)20(27)25-18-9-8-13(10-17(18)24)21(28)29-7/h8-12,26H,1-7H3,(H,25,27)
InChIKeyNSTSNEYKBYZICN-UHFFFAOYSA-N
XLogP5.68
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.93
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3,5-ditert-butyl-N-(2-chloro-4-tritylphenyl)-2-hydroxybenzamide
CID 175256591
3-tert-butyl-N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-5-methoxybenzamide
CID 11962550
methyl 4-[(4-tert-butylbenzoyl)amino]-3-hydroxybenzoate
CID 108744837
3-tert-butyl-N-[2-chloro-4-(trifluoromethylsulfinyl)phenyl]-2-hydroxy-5-methoxybenzamide
CID 143324956
methyl 3-chloro-4-[(2,2-dichloroacetyl)amino]benzoate
CID 152656748
4-tert-butyl-N-(2,4-dichlorophenyl)benzamide
CID 773784
methyl 4-[(4-bromo-2-chlorophenyl)carbamoyl]benzoate
CID 26239580
(4-tert-butylphenyl)-(3,5-ditert-butyl-2-hydroxyphenyl)methanone
CID 102497436
3,5-ditert-butyl-4-hydroxy-N-(2,4,5-trichlorophenyl)benzamide
CID 134094104
N-(4-acetyl-2-chlorophenyl)-2-hydroxy-5-(2-methylpropyl)benzamide;methane;methyl 3-chloro-4-[[2-hydroxy-5-(2-methylpropyl)benzoyl]amino]benzoate
CID 159526640
3-chloro-4-[(2,3-dihydroxybenzoyl)amino]benzoic acid
CID 114343365
methyl 3-chloro-4-[(2-cyanoacetyl)amino]benzoate
CID 83311952

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-4-[(3,5-ditert-butyl-2-hydroxybenzoyl)amino]benzoate?
The IUPAC name of methyl 3-chloro-4-[(3,5-ditert-butyl-2-hydroxybenzoyl)amino]benzoate (CID 86274849) is methyl 3-chloro-4-[(3,5-ditert-butyl-2-hydroxybenzoyl)amino]benzoate.
What is the SMILES notation for methyl 3-chloro-4-[(3,5-ditert-butyl-2-hydroxybenzoyl)amino]benzoate?
The canonical SMILES for methyl 3-chloro-4-[(3,5-ditert-butyl-2-hydroxybenzoyl)amino]benzoate is COC(=O)c1ccc(NC(=O)c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(Cl)c1.
What is the InChIKey of methyl 3-chloro-4-[(3,5-ditert-butyl-2-hydroxybenzoyl)amino]benzoate?
The InChIKey is NSTSNEYKBYZICN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClNO4/c1-22(2,3)14-11-15(19(26)16(12-14)23(4,5)6)20(27)25-18-9-8-13(10-17(18)24)21(28)29-7/h8-12,26H,1-7H3,(H,25,27).
What are the key properties of methyl 3-chloro-4-[(3,5-ditert-butyl-2-hydroxybenzoyl)amino]benzoate?
methyl 3-chloro-4-[(3,5-ditert-butyl-2-hydroxybenzoyl)amino]benzoate has a molecular weight of 417.93 g/mol, XLogP of 5.68, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-4-[(3,5-ditert-butyl-2-hydroxybenzoyl)amino]benzoate is sourced from PubChem (CID 86274849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).