2-[4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]benzoyl]phenoxy]acetic acid

C25H24ClNO5 — CID 24824227

IUPAC2-[4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]benzoyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(C(=O)c2ccc(CCNC[C@H](O)c3cccc(Cl)c3)cc2)cc1
InChIInChI=1S/C25H24ClNO5/c26-21-3-1-2-20(14-21)23(28)15-27-13-12-17-4-6-18(7-5-17)25(31)19-8-10-22(11-9-19)32-16-24(29)30/h1-11,14,23,27-28H,12-13,15-16H2,(H,29,30)/t23-/m0/s1
InChIKeyDWACOCWRGJMZMP-QHCPKHFHSA-N
MW453.92 g/mol
LogP3.90
Rot. Bonds11

About 2-[4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]benzoyl]phenoxy]acetic acid

2-[4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]benzoyl]phenoxy]acetic acid (PubChem CID 24824227) has the molecular formula C25H24ClNO5 and a molecular weight of 453.92 g/mol. Its IUPAC name is 2-[4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]benzoyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]benzoyl]phenoxy]acetic acid
PubChem CID24824227
Molecular FormulaC25H24ClNO5
Molecular Weight453.92 g/mol
Exact Mass453.13
IUPAC Name2-[4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]benzoyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(C(=O)c2ccc(CCNC[C@H](O)c3cccc(Cl)c3)cc2)cc1
InChIInChI=1S/C25H24ClNO5/c26-21-3-1-2-20(14-21)23(28)15-27-13-12-17-4-6-18(7-5-17)25(31)19-8-10-22(11-9-19)32-16-24(29)30/h1-11,14,23,27-28H,12-13,15-16H2,(H,29,30)/t23-/m0/s1
InChIKeyDWACOCWRGJMZMP-QHCPKHFHSA-N
XLogP3.90
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.92
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]benzoyl]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

Related Compounds

2-[4-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfanylphenoxy]acetic acid;hydrochloride
CID 69057588
2-[4-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]-N-methylanilino]phenoxy]acetic acid;hydrochloride
CID 69055300
4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenoxy]benzoic acid
CID 24824228
methyl 2-[4-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonylphenoxy]acetate
CID 90768243
tert-butyl 2-[4-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonylphenoxy]acetate
CID 90693156
2-[2-(4-benzylphenyl)ethylamino]-1-(3-chlorophenyl)ethanol
CID 14368692
4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenol;hydrochloride
CID 67873161
2-[2-(4-aminophenyl)ethylamino]-1-(3-chlorophenyl)ethanol
CID 18521685
1-(3-chlorophenyl)-2-[2-(4-methylphenyl)ethylamino]ethanol
CID 23322163
4-[2-chloro-4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]benzoic acid;hydrochloride
CID 24823934
4-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]phenol
CID 14368658
2-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethoxy]phenyl]acetamide;hydrochloride
CID 67791193

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]benzoyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]benzoyl]phenoxy]acetic acid (CID 24824227) is 2-[4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]benzoyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]benzoyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]benzoyl]phenoxy]acetic acid is O=C(O)COc1ccc(C(=O)c2ccc(CCNC[C@H](O)c3cccc(Cl)c3)cc2)cc1.
What is the InChIKey of 2-[4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]benzoyl]phenoxy]acetic acid?
The InChIKey is DWACOCWRGJMZMP-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H24ClNO5/c26-21-3-1-2-20(14-21)23(28)15-27-13-12-17-4-6-18(7-5-17)25(31)19-8-10-22(11-9-19)32-16-24(29)30/h1-11,14,23,27-28H,12-13,15-16H2,(H,29,30)/t23-/m0/s1.
What are the key properties of 2-[4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]benzoyl]phenoxy]acetic acid?
2-[4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]benzoyl]phenoxy]acetic acid has a molecular weight of 453.92 g/mol, XLogP of 3.90, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]benzoyl]phenoxy]acetic acid is sourced from PubChem (CID 24824227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).