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

C21H16BrNO3 — CID 1182597

IUPACmethyl 5-bromo-2-[(4-phenylbenzoyl)amino]benzoate
SMILESCOC(=O)c1cc(Br)ccc1NC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C21H16BrNO3/c1-26-21(25)18-13-17(22)11-12-19(18)23-20(24)16-9-7-15(8-10-16)14-5-3-2-4-6-14/h2-13H,1H3,(H,23,24)
InChIKeyNWTQYYPBUXWHOO-UHFFFAOYSA-N
MW410.27 g/mol
LogP5.16
Rot. Bonds4

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

methyl 5-bromo-2-[(4-phenylbenzoyl)amino]benzoate (PubChem CID 1182597) has the molecular formula C21H16BrNO3 and a molecular weight of 410.27 g/mol. Its IUPAC name is methyl 5-bromo-2-[(4-phenylbenzoyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 5-bromo-2-[(4-phenylbenzoyl)amino]benzoate
PubChem CID1182597
Molecular FormulaC21H16BrNO3
Molecular Weight410.27 g/mol
Exact Mass409.03
IUPAC Namemethyl 5-bromo-2-[(4-phenylbenzoyl)amino]benzoate
SMILESCOC(=O)c1cc(Br)ccc1NC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C21H16BrNO3/c1-26-21(25)18-13-17(22)11-12-19(18)23-20(24)16-9-7-15(8-10-16)14-5-3-2-4-6-14/h2-13H,1H3,(H,23,24)
InChIKeyNWTQYYPBUXWHOO-UHFFFAOYSA-N
XLogP5.16
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.27
LogP ≤ 55.16
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-phenylbenzoyl)amino]benzoate?
The IUPAC name of methyl 5-bromo-2-[(4-phenylbenzoyl)amino]benzoate (CID 1182597) is methyl 5-bromo-2-[(4-phenylbenzoyl)amino]benzoate.
What is the SMILES notation for methyl 5-bromo-2-[(4-phenylbenzoyl)amino]benzoate?
The canonical SMILES for methyl 5-bromo-2-[(4-phenylbenzoyl)amino]benzoate is COC(=O)c1cc(Br)ccc1NC(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of methyl 5-bromo-2-[(4-phenylbenzoyl)amino]benzoate?
The InChIKey is NWTQYYPBUXWHOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrNO3/c1-26-21(25)18-13-17(22)11-12-19(18)23-20(24)16-9-7-15(8-10-16)14-5-3-2-4-6-14/h2-13H,1H3,(H,23,24).
What are the key properties of methyl 5-bromo-2-[(4-phenylbenzoyl)amino]benzoate?
methyl 5-bromo-2-[(4-phenylbenzoyl)amino]benzoate has a molecular weight of 410.27 g/mol, XLogP of 5.16, 4 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-phenylbenzoyl)amino]benzoate is sourced from PubChem (CID 1182597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).