(3-tert-butyl-4-hydroxyphenyl) 4-amino-2-chlorobenzoate

C17H18ClNO3 — CID 122188985

IUPAC(3-tert-butyl-4-hydroxyphenyl) 4-amino-2-chlorobenzoate
SMILESCC(C)(C)c1cc(OC(=O)c2ccc(N)cc2Cl)ccc1O
InChIInChI=1S/C17H18ClNO3/c1-17(2,3)13-9-11(5-7-15(13)20)22-16(21)12-6-4-10(19)8-14(12)18/h4-9,20H,19H2,1-3H3
InChIKeyZKFZBGICADEOGD-UHFFFAOYSA-N
MW319.79 g/mol
LogP4.14
Rot. Bonds2

About (3-tert-butyl-4-hydroxyphenyl) 4-amino-2-chlorobenzoate

(3-tert-butyl-4-hydroxyphenyl) 4-amino-2-chlorobenzoate (PubChem CID 122188985) has the molecular formula C17H18ClNO3 and a molecular weight of 319.79 g/mol. Its IUPAC name is (3-tert-butyl-4-hydroxyphenyl) 4-amino-2-chlorobenzoate.

Molecular Properties

Compound Name(3-tert-butyl-4-hydroxyphenyl) 4-amino-2-chlorobenzoate
PubChem CID122188985
Molecular FormulaC17H18ClNO3
Molecular Weight319.79 g/mol
Exact Mass319.10
IUPAC Name(3-tert-butyl-4-hydroxyphenyl) 4-amino-2-chlorobenzoate
SMILESCC(C)(C)c1cc(OC(=O)c2ccc(N)cc2Cl)ccc1O
InChIInChI=1S/C17H18ClNO3/c1-17(2,3)13-9-11(5-7-15(13)20)22-16(21)12-6-4-10(19)8-14(12)18/h4-9,20H,19H2,1-3H3
InChIKeyZKFZBGICADEOGD-UHFFFAOYSA-N
XLogP4.14
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.79
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-aminophenoxy)-2-tert-butylphenol
CID 59364702
4-(4-amino-2-hydroxybenzoyl)oxy-2-hydroxybenzoic acid
CID 57080181
2-tert-butyl-4-(3-tert-butyl-4-hydroxyphenoxy)phenol
CID 18178010
(4-amino-2-chlorophenyl)-[4-(trifluoromethoxy)phenyl]methanone
CID 116629442
cyanomethyl 4-amino-2-chlorobenzoate
CID 61237944
(4-tert-butyl-3-hydroxyphenyl) hydrogen carbonate
CID 87705935
2-hydroxyethyl 4-amino-2-chlorobenzoate
CID 61322216
(3,4-dichlorophenyl) 2,4-dichlorobenzoate
CID 2805035
2-tert-butyl-4-methoxyphenol;ethane
CID 91123159
2-(4-amino-2-chlorobenzoyl)oxybutanoic acid
CID 64662601
(2,6-dimethylphenyl)methyl 4-amino-2-chlorobenzoate
CID 78998446
[4-(3,5-ditert-butyl-4-hydroxybenzoyl)-3-hydroxyphenyl] 3,5-ditert-butyl-4-hydroxybenzoate
CID 19733940

Frequently Asked Questions

What is the IUPAC name of (3-tert-butyl-4-hydroxyphenyl) 4-amino-2-chlorobenzoate?
The IUPAC name of (3-tert-butyl-4-hydroxyphenyl) 4-amino-2-chlorobenzoate (CID 122188985) is (3-tert-butyl-4-hydroxyphenyl) 4-amino-2-chlorobenzoate.
What is the SMILES notation for (3-tert-butyl-4-hydroxyphenyl) 4-amino-2-chlorobenzoate?
The canonical SMILES for (3-tert-butyl-4-hydroxyphenyl) 4-amino-2-chlorobenzoate is CC(C)(C)c1cc(OC(=O)c2ccc(N)cc2Cl)ccc1O.
What is the InChIKey of (3-tert-butyl-4-hydroxyphenyl) 4-amino-2-chlorobenzoate?
The InChIKey is ZKFZBGICADEOGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO3/c1-17(2,3)13-9-11(5-7-15(13)20)22-16(21)12-6-4-10(19)8-14(12)18/h4-9,20H,19H2,1-3H3.
What are the key properties of (3-tert-butyl-4-hydroxyphenyl) 4-amino-2-chlorobenzoate?
(3-tert-butyl-4-hydroxyphenyl) 4-amino-2-chlorobenzoate has a molecular weight of 319.79 g/mol, XLogP of 4.14, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-tert-butyl-4-hydroxyphenyl) 4-amino-2-chlorobenzoate is sourced from PubChem (CID 122188985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).