2-(4-bromophenoxy)-N-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]-2-methylpropanamide

C23H20BrClN4O3 — CID 17220291

IUPAC2-(4-bromophenoxy)-N-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]-2-methylpropanamide
SMILESCOc1ccc(-n2nc3ccc(NC(=O)C(C)(C)Oc4ccc(Br)cc4)cc3n2)cc1Cl
InChIInChI=1S/C23H20BrClN4O3/c1-23(2,32-17-8-4-14(24)5-9-17)22(30)26-15-6-10-19-20(12-15)28-29(27-19)16-7-11-21(31-3)18(25)13-16/h4-13H,1-3H3,(H,26,30)
InChIKeyPXJILOLUFPSXCK-UHFFFAOYSA-N
MW515.80 g/mol
LogP5.64
Rot. Bonds6

About 2-(4-bromophenoxy)-N-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]-2-methylpropanamide

2-(4-bromophenoxy)-N-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]-2-methylpropanamide (PubChem CID 17220291) has the molecular formula C23H20BrClN4O3 and a molecular weight of 515.80 g/mol. Its IUPAC name is 2-(4-bromophenoxy)-N-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]-2-methylpropanamide.

Molecular Properties

Compound Name2-(4-bromophenoxy)-N-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]-2-methylpropanamide
PubChem CID17220291
Molecular FormulaC23H20BrClN4O3
Molecular Weight515.80 g/mol
Exact Mass514.04
IUPAC Name2-(4-bromophenoxy)-N-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]-2-methylpropanamide
SMILESCOc1ccc(-n2nc3ccc(NC(=O)C(C)(C)Oc4ccc(Br)cc4)cc3n2)cc1Cl
InChIInChI=1S/C23H20BrClN4O3/c1-23(2,32-17-8-4-14(24)5-9-17)22(30)26-15-6-10-19-20(12-15)28-29(27-19)16-7-11-21(31-3)18(25)13-16/h4-13H,1-3H3,(H,26,30)
InChIKeyPXJILOLUFPSXCK-UHFFFAOYSA-N
XLogP5.64
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.80
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)-N-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]-2-methylpropanamide?
The IUPAC name of 2-(4-bromophenoxy)-N-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]-2-methylpropanamide (CID 17220291) is 2-(4-bromophenoxy)-N-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]-2-methylpropanamide.
What is the SMILES notation for 2-(4-bromophenoxy)-N-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]-2-methylpropanamide?
The canonical SMILES for 2-(4-bromophenoxy)-N-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]-2-methylpropanamide is COc1ccc(-n2nc3ccc(NC(=O)C(C)(C)Oc4ccc(Br)cc4)cc3n2)cc1Cl.
What is the InChIKey of 2-(4-bromophenoxy)-N-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]-2-methylpropanamide?
The InChIKey is PXJILOLUFPSXCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrClN4O3/c1-23(2,32-17-8-4-14(24)5-9-17)22(30)26-15-6-10-19-20(12-15)28-29(27-19)16-7-11-21(31-3)18(25)13-16/h4-13H,1-3H3,(H,26,30).
What are the key properties of 2-(4-bromophenoxy)-N-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]-2-methylpropanamide?
2-(4-bromophenoxy)-N-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]-2-methylpropanamide has a molecular weight of 515.80 g/mol, XLogP of 5.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)-N-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]-2-methylpropanamide is sourced from PubChem (CID 17220291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).