2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-(4-chlorophenyl)acetic acid

C20H13Cl2N3O3 — CID 23540583

IUPAC2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-(4-chlorophenyl)acetic acid
SMILESO=C(O)C(Oc1ccc(Cl)cc1-n1nc2ccccc2n1)c1ccc(Cl)cc1
InChIInChI=1S/C20H13Cl2N3O3/c21-13-7-5-12(6-8-13)19(20(26)27)28-18-10-9-14(22)11-17(18)25-23-15-3-1-2-4-16(15)24-25/h1-11,19H,(H,26,27)
InChIKeyJVHSNMLZZXFUIW-UHFFFAOYSA-N
MW414.25 g/mol
LogP4.93
Rot. Bonds5

About 2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-(4-chlorophenyl)acetic acid

2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-(4-chlorophenyl)acetic acid (PubChem CID 23540583) has the molecular formula C20H13Cl2N3O3 and a molecular weight of 414.25 g/mol. Its IUPAC name is 2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-(4-chlorophenyl)acetic acid.

Molecular Properties

Compound Name2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-(4-chlorophenyl)acetic acid
PubChem CID23540583
Molecular FormulaC20H13Cl2N3O3
Molecular Weight414.25 g/mol
Exact Mass413.03
IUPAC Name2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-(4-chlorophenyl)acetic acid
SMILESO=C(O)C(Oc1ccc(Cl)cc1-n1nc2ccccc2n1)c1ccc(Cl)cc1
InChIInChI=1S/C20H13Cl2N3O3/c21-13-7-5-12(6-8-13)19(20(26)27)28-18-10-9-14(22)11-17(18)25-23-15-3-1-2-4-16(15)24-25/h1-11,19H,(H,26,27)
InChIKeyJVHSNMLZZXFUIW-UHFFFAOYSA-N
XLogP4.93
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.25
LogP ≤ 54.93
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-chlorophenyl)acetic acid?
The IUPAC name of 2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-(4-chlorophenyl)acetic acid (CID 23540583) is 2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-(4-chlorophenyl)acetic acid.
What is the SMILES notation for 2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-(4-chlorophenyl)acetic acid?
The canonical SMILES for 2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-(4-chlorophenyl)acetic acid is O=C(O)C(Oc1ccc(Cl)cc1-n1nc2ccccc2n1)c1ccc(Cl)cc1.
What is the InChIKey of 2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-(4-chlorophenyl)acetic acid?
The InChIKey is JVHSNMLZZXFUIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl2N3O3/c21-13-7-5-12(6-8-13)19(20(26)27)28-18-10-9-14(22)11-17(18)25-23-15-3-1-2-4-16(15)24-25/h1-11,19H,(H,26,27).
What are the key properties of 2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-(4-chlorophenyl)acetic acid?
2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-(4-chlorophenyl)acetic acid has a molecular weight of 414.25 g/mol, XLogP of 4.93, 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-chlorophenyl)acetic acid is sourced from PubChem (CID 23540583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).