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

C23H21ClN4O4 — CID 89135065

IUPAC2-[3-amino-4-[3-[2-(benzotriazol-2-yl)-4-chlorophenoxy]propoxy]phenyl]acetic acid
SMILESNc1cc(CC(=O)O)ccc1OCCCOc1ccc(Cl)cc1-n1nc2ccccc2n1
InChIInChI=1S/C23H21ClN4O4/c24-16-7-9-22(20(14-16)28-26-18-4-1-2-5-19(18)27-28)32-11-3-10-31-21-8-6-15(12-17(21)25)13-23(29)30/h1-2,4-9,12,14H,3,10-11,13,25H2,(H,29,30)
InChIKeyULTBLHVLUNJZCW-UHFFFAOYSA-N
MW452.90 g/mol
LogP4.13
Rot. Bonds9

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

2-[3-amino-4-[3-[2-(benzotriazol-2-yl)-4-chlorophenoxy]propoxy]phenyl]acetic acid (PubChem CID 89135065) has the molecular formula C23H21ClN4O4 and a molecular weight of 452.90 g/mol. Its IUPAC name is 2-[3-amino-4-[3-[2-(benzotriazol-2-yl)-4-chlorophenoxy]propoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-amino-4-[3-[2-(benzotriazol-2-yl)-4-chlorophenoxy]propoxy]phenyl]acetic acid
PubChem CID89135065
Molecular FormulaC23H21ClN4O4
Molecular Weight452.90 g/mol
Exact Mass452.13
IUPAC Name2-[3-amino-4-[3-[2-(benzotriazol-2-yl)-4-chlorophenoxy]propoxy]phenyl]acetic acid
SMILESNc1cc(CC(=O)O)ccc1OCCCOc1ccc(Cl)cc1-n1nc2ccccc2n1
InChIInChI=1S/C23H21ClN4O4/c24-16-7-9-22(20(14-16)28-26-18-4-1-2-5-19(18)27-28)32-11-3-10-31-21-8-6-15(12-17(21)25)13-23(29)30/h1-2,4-9,12,14H,3,10-11,13,25H2,(H,29,30)
InChIKeyULTBLHVLUNJZCW-UHFFFAOYSA-N
XLogP4.13
TPSA112.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.90
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-amino-4-[3-[2-(benzotriazol-2-yl)-4-chlorophenoxy]propoxy]phenyl]acetic acid?
The IUPAC name of 2-[3-amino-4-[3-[2-(benzotriazol-2-yl)-4-chlorophenoxy]propoxy]phenyl]acetic acid (CID 89135065) is 2-[3-amino-4-[3-[2-(benzotriazol-2-yl)-4-chlorophenoxy]propoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[3-amino-4-[3-[2-(benzotriazol-2-yl)-4-chlorophenoxy]propoxy]phenyl]acetic acid?
The canonical SMILES for 2-[3-amino-4-[3-[2-(benzotriazol-2-yl)-4-chlorophenoxy]propoxy]phenyl]acetic acid is Nc1cc(CC(=O)O)ccc1OCCCOc1ccc(Cl)cc1-n1nc2ccccc2n1.
What is the InChIKey of 2-[3-amino-4-[3-[2-(benzotriazol-2-yl)-4-chlorophenoxy]propoxy]phenyl]acetic acid?
The InChIKey is ULTBLHVLUNJZCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O4/c24-16-7-9-22(20(14-16)28-26-18-4-1-2-5-19(18)27-28)32-11-3-10-31-21-8-6-15(12-17(21)25)13-23(29)30/h1-2,4-9,12,14H,3,10-11,13,25H2,(H,29,30).
What are the key properties of 2-[3-amino-4-[3-[2-(benzotriazol-2-yl)-4-chlorophenoxy]propoxy]phenyl]acetic acid?
2-[3-amino-4-[3-[2-(benzotriazol-2-yl)-4-chlorophenoxy]propoxy]phenyl]acetic acid has a molecular weight of 452.90 g/mol, XLogP of 4.13, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-amino-4-[3-[2-(benzotriazol-2-yl)-4-chlorophenoxy]propoxy]phenyl]acetic acid is sourced from PubChem (CID 89135065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).