methyl 5-bromo-2-[(4-tert-butylbenzoyl)amino]benzoate

C19H20BrNO3 — CID 1182593

IUPACmethyl 5-bromo-2-[(4-tert-butylbenzoyl)amino]benzoate
SMILESCOC(=O)c1cc(Br)ccc1NC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C19H20BrNO3/c1-19(2,3)13-7-5-12(6-8-13)17(22)21-16-10-9-14(20)11-15(16)18(23)24-4/h5-11H,1-4H3,(H,21,22)
InChIKeyGOLKCFYTQPWEDJ-UHFFFAOYSA-N
MW390.28 g/mol
LogP4.79
Rot. Bonds3

About methyl 5-bromo-2-[(4-tert-butylbenzoyl)amino]benzoate

methyl 5-bromo-2-[(4-tert-butylbenzoyl)amino]benzoate (PubChem CID 1182593) has the molecular formula C19H20BrNO3 and a molecular weight of 390.28 g/mol. Its IUPAC name is methyl 5-bromo-2-[(4-tert-butylbenzoyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 5-bromo-2-[(4-tert-butylbenzoyl)amino]benzoate
PubChem CID1182593
Molecular FormulaC19H20BrNO3
Molecular Weight390.28 g/mol
Exact Mass389.06
IUPAC Namemethyl 5-bromo-2-[(4-tert-butylbenzoyl)amino]benzoate
SMILESCOC(=O)c1cc(Br)ccc1NC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C19H20BrNO3/c1-19(2,3)13-7-5-12(6-8-13)17(22)21-16-10-9-14(20)11-15(16)18(23)24-4/h5-11H,1-4H3,(H,21,22)
InChIKeyGOLKCFYTQPWEDJ-UHFFFAOYSA-N
XLogP4.79
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.28
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-2-[(4-tert-butylbenzoyl)amino]benzoate?
The IUPAC name of methyl 5-bromo-2-[(4-tert-butylbenzoyl)amino]benzoate (CID 1182593) is methyl 5-bromo-2-[(4-tert-butylbenzoyl)amino]benzoate.
What is the SMILES notation for methyl 5-bromo-2-[(4-tert-butylbenzoyl)amino]benzoate?
The canonical SMILES for methyl 5-bromo-2-[(4-tert-butylbenzoyl)amino]benzoate is COC(=O)c1cc(Br)ccc1NC(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of methyl 5-bromo-2-[(4-tert-butylbenzoyl)amino]benzoate?
The InChIKey is GOLKCFYTQPWEDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrNO3/c1-19(2,3)13-7-5-12(6-8-13)17(22)21-16-10-9-14(20)11-15(16)18(23)24-4/h5-11H,1-4H3,(H,21,22).
What are the key properties of methyl 5-bromo-2-[(4-tert-butylbenzoyl)amino]benzoate?
methyl 5-bromo-2-[(4-tert-butylbenzoyl)amino]benzoate has a molecular weight of 390.28 g/mol, XLogP of 4.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-2-[(4-tert-butylbenzoyl)amino]benzoate is sourced from PubChem (CID 1182593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).