2-[4-[3-[2-(benzotriazol-2-yl)-4-chlorophenoxy]propoxy]phenyl]acetic acid

C23H20ClN3O4 — CID 11662088

IUPAC2-[4-[3-[2-(benzotriazol-2-yl)-4-chlorophenoxy]propoxy]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(OCCCOc2ccc(Cl)cc2-n2nc3ccccc3n2)cc1
InChIInChI=1S/C23H20ClN3O4/c24-17-8-11-22(21(15-17)27-25-19-4-1-2-5-20(19)26-27)31-13-3-12-30-18-9-6-16(7-10-18)14-23(28)29/h1-2,4-11,15H,3,12-14H2,(H,28,29)
InChIKeyFHHFSTGSJVQULZ-UHFFFAOYSA-N
MW437.88 g/mol
LogP4.55
Rot. Bonds9

About 2-[4-[3-[2-(benzotriazol-2-yl)-4-chlorophenoxy]propoxy]phenyl]acetic acid

2-[4-[3-[2-(benzotriazol-2-yl)-4-chlorophenoxy]propoxy]phenyl]acetic acid (PubChem CID 11662088) has the molecular formula C23H20ClN3O4 and a molecular weight of 437.88 g/mol. Its IUPAC name is 2-[4-[3-[2-(benzotriazol-2-yl)-4-chlorophenoxy]propoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-[2-(benzotriazol-2-yl)-4-chlorophenoxy]propoxy]phenyl]acetic acid
PubChem CID11662088
Molecular FormulaC23H20ClN3O4
Molecular Weight437.88 g/mol
Exact Mass437.11
IUPAC Name2-[4-[3-[2-(benzotriazol-2-yl)-4-chlorophenoxy]propoxy]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(OCCCOc2ccc(Cl)cc2-n2nc3ccccc3n2)cc1
InChIInChI=1S/C23H20ClN3O4/c24-17-8-11-22(21(15-17)27-25-19-4-1-2-5-20(19)26-27)31-13-3-12-30-18-9-6-16(7-10-18)14-23(28)29/h1-2,4-11,15H,3,12-14H2,(H,28,29)
InChIKeyFHHFSTGSJVQULZ-UHFFFAOYSA-N
XLogP4.55
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.88
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[2-(benzotriazol-2-yl)-4-chlorophenoxy]propoxy]phenyl]acetic acid?
The IUPAC name of 2-[4-[3-[2-(benzotriazol-2-yl)-4-chlorophenoxy]propoxy]phenyl]acetic acid (CID 11662088) is 2-[4-[3-[2-(benzotriazol-2-yl)-4-chlorophenoxy]propoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[3-[2-(benzotriazol-2-yl)-4-chlorophenoxy]propoxy]phenyl]acetic acid?
The canonical SMILES for 2-[4-[3-[2-(benzotriazol-2-yl)-4-chlorophenoxy]propoxy]phenyl]acetic acid is O=C(O)Cc1ccc(OCCCOc2ccc(Cl)cc2-n2nc3ccccc3n2)cc1.
What is the InChIKey of 2-[4-[3-[2-(benzotriazol-2-yl)-4-chlorophenoxy]propoxy]phenyl]acetic acid?
The InChIKey is FHHFSTGSJVQULZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O4/c24-17-8-11-22(21(15-17)27-25-19-4-1-2-5-20(19)26-27)31-13-3-12-30-18-9-6-16(7-10-18)14-23(28)29/h1-2,4-11,15H,3,12-14H2,(H,28,29).
What are the key properties of 2-[4-[3-[2-(benzotriazol-2-yl)-4-chlorophenoxy]propoxy]phenyl]acetic acid?
2-[4-[3-[2-(benzotriazol-2-yl)-4-chlorophenoxy]propoxy]phenyl]acetic acid has a molecular weight of 437.88 g/mol, XLogP of 4.55, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[2-(benzotriazol-2-yl)-4-chlorophenoxy]propoxy]phenyl]acetic acid is sourced from PubChem (CID 11662088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).