2-[4-[[4-(2-amino-5-chlorobenzoyl)phenoxy]methyl]phenoxy]acetic acid

C22H18ClNO5 — CID 172830442

IUPAC2-[4-[[4-(2-amino-5-chlorobenzoyl)phenoxy]methyl]phenoxy]acetic acid
SMILESNc1ccc(Cl)cc1C(=O)c1ccc(OCc2ccc(OCC(=O)O)cc2)cc1
InChIInChI=1S/C22H18ClNO5/c23-16-5-10-20(24)19(11-16)22(27)15-3-8-18(9-4-15)28-12-14-1-6-17(7-2-14)29-13-21(25)26/h1-11H,12-13,24H2,(H,25,26)
InChIKeyVLCWZRJJAGLKQN-UHFFFAOYSA-N
MW411.84 g/mol
LogP4.20
Rot. Bonds8

About 2-[4-[[4-(2-amino-5-chlorobenzoyl)phenoxy]methyl]phenoxy]acetic acid

2-[4-[[4-(2-amino-5-chlorobenzoyl)phenoxy]methyl]phenoxy]acetic acid (PubChem CID 172830442) has the molecular formula C22H18ClNO5 and a molecular weight of 411.84 g/mol. Its IUPAC name is 2-[4-[[4-(2-amino-5-chlorobenzoyl)phenoxy]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[4-(2-amino-5-chlorobenzoyl)phenoxy]methyl]phenoxy]acetic acid
PubChem CID172830442
Molecular FormulaC22H18ClNO5
Molecular Weight411.84 g/mol
Exact Mass411.09
IUPAC Name2-[4-[[4-(2-amino-5-chlorobenzoyl)phenoxy]methyl]phenoxy]acetic acid
SMILESNc1ccc(Cl)cc1C(=O)c1ccc(OCc2ccc(OCC(=O)O)cc2)cc1
InChIInChI=1S/C22H18ClNO5/c23-16-5-10-20(24)19(11-16)22(27)15-3-8-18(9-4-15)28-12-14-1-6-17(7-2-14)29-13-21(25)26/h1-11H,12-13,24H2,(H,25,26)
InChIKeyVLCWZRJJAGLKQN-UHFFFAOYSA-N
XLogP4.20
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.84
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-[4-[[4-(2-amino-5-chlorobenzoyl)phenoxy]methyl]phenoxy]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(2-amino-5-chlorobenzoyl)phenoxy]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[[4-(2-amino-5-chlorobenzoyl)phenoxy]methyl]phenoxy]acetic acid (CID 172830442) is 2-[4-[[4-(2-amino-5-chlorobenzoyl)phenoxy]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[4-(2-amino-5-chlorobenzoyl)phenoxy]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[[4-(2-amino-5-chlorobenzoyl)phenoxy]methyl]phenoxy]acetic acid is Nc1ccc(Cl)cc1C(=O)c1ccc(OCc2ccc(OCC(=O)O)cc2)cc1.
What is the InChIKey of 2-[4-[[4-(2-amino-5-chlorobenzoyl)phenoxy]methyl]phenoxy]acetic acid?
The InChIKey is VLCWZRJJAGLKQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClNO5/c23-16-5-10-20(24)19(11-16)22(27)15-3-8-18(9-4-15)28-12-14-1-6-17(7-2-14)29-13-21(25)26/h1-11H,12-13,24H2,(H,25,26).
What are the key properties of 2-[4-[[4-(2-amino-5-chlorobenzoyl)phenoxy]methyl]phenoxy]acetic acid?
2-[4-[[4-(2-amino-5-chlorobenzoyl)phenoxy]methyl]phenoxy]acetic acid has a molecular weight of 411.84 g/mol, XLogP of 4.20, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(2-amino-5-chlorobenzoyl)phenoxy]methyl]phenoxy]acetic acid is sourced from PubChem (CID 172830442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).