2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-(4-bromophenyl)propanoic acid

C21H15BrClN3O3 — CID 23540582

IUPAC2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-(4-bromophenyl)propanoic acid
SMILESCC(Oc1ccc(Cl)cc1-n1nc2ccccc2n1)(C(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C21H15BrClN3O3/c1-21(20(27)28,13-6-8-14(22)9-7-13)29-19-11-10-15(23)12-18(19)26-24-16-4-2-3-5-17(16)25-26/h2-12H,1H3,(H,27,28)
InChIKeyMOHJDYMKVIZFJC-UHFFFAOYSA-N
MW472.73 g/mol
LogP5.22
Rot. Bonds5

About 2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-(4-bromophenyl)propanoic acid

2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-(4-bromophenyl)propanoic acid (PubChem CID 23540582) has the molecular formula C21H15BrClN3O3 and a molecular weight of 472.73 g/mol. Its IUPAC name is 2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-(4-bromophenyl)propanoic acid.

Molecular Properties

Compound Name2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-(4-bromophenyl)propanoic acid
PubChem CID23540582
Molecular FormulaC21H15BrClN3O3
Molecular Weight472.73 g/mol
Exact Mass471.00
IUPAC Name2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-(4-bromophenyl)propanoic acid
SMILESCC(Oc1ccc(Cl)cc1-n1nc2ccccc2n1)(C(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C21H15BrClN3O3/c1-21(20(27)28,13-6-8-14(22)9-7-13)29-19-11-10-15(23)12-18(19)26-24-16-4-2-3-5-17(16)25-26/h2-12H,1H3,(H,27,28)
InChIKeyMOHJDYMKVIZFJC-UHFFFAOYSA-N
XLogP5.22
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.73
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-(4-bromophenyl)propanoic acid?
The IUPAC name of 2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-(4-bromophenyl)propanoic acid (CID 23540582) is 2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-(4-bromophenyl)propanoic acid.
What is the SMILES notation for 2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-(4-bromophenyl)propanoic acid?
The canonical SMILES for 2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-(4-bromophenyl)propanoic acid is CC(Oc1ccc(Cl)cc1-n1nc2ccccc2n1)(C(=O)O)c1ccc(Br)cc1.
What is the InChIKey of 2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-(4-bromophenyl)propanoic acid?
The InChIKey is MOHJDYMKVIZFJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrClN3O3/c1-21(20(27)28,13-6-8-14(22)9-7-13)29-19-11-10-15(23)12-18(19)26-24-16-4-2-3-5-17(16)25-26/h2-12H,1H3,(H,27,28).
What are the key properties of 2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-(4-bromophenyl)propanoic acid?
2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-(4-bromophenyl)propanoic acid has a molecular weight of 472.73 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-(4-bromophenyl)propanoic acid is sourced from PubChem (CID 23540582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).