4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid

C26H28ClNO4 — CID 24823127

IUPAC4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid
SMILESCC(C)Oc1cc(-c2ccc(CCNC[C@H](O)c3cccc(Cl)c3)cc2)ccc1C(=O)O
InChIInChI=1S/C26H28ClNO4/c1-17(2)32-25-15-20(10-11-23(25)26(30)31)19-8-6-18(7-9-19)12-13-28-16-24(29)21-4-3-5-22(27)14-21/h3-11,14-15,17,24,28-29H,12-13,16H2,1-2H3,(H,30,31)/t24-/m0/s1
InChIKeyFILCWTJCNLYKQZ-DEOSSOPVSA-N
MW453.97 g/mol
LogP5.36
Rot. Bonds10

About 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid

4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid (PubChem CID 24823127) has the molecular formula C26H28ClNO4 and a molecular weight of 453.97 g/mol. Its IUPAC name is 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid.

Molecular Properties

Compound Name4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid
PubChem CID24823127
Molecular FormulaC26H28ClNO4
Molecular Weight453.97 g/mol
Exact Mass453.17
IUPAC Name4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid
SMILESCC(C)Oc1cc(-c2ccc(CCNC[C@H](O)c3cccc(Cl)c3)cc2)ccc1C(=O)O
InChIInChI=1S/C26H28ClNO4/c1-17(2)32-25-15-20(10-11-23(25)26(30)31)19-8-6-18(7-9-19)12-13-28-16-24(29)21-4-3-5-22(27)14-21/h3-11,14-15,17,24,28-29H,12-13,16H2,1-2H3,(H,30,31)/t24-/m0/s1
InChIKeyFILCWTJCNLYKQZ-DEOSSOPVSA-N
XLogP5.36
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.97
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic 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

CJ-042794
CID 11524454
4-(2-{[(1S,2R)-2-Hydroxy-2-(4-hydroxyphenyl)-1-methylethyl]-amino}ethyl)-3-isopropoxy-4-biphenylcarboxylic acid
CID 10003858
4-(2-{[(1S,2R)-2-Hydroxy-1-methyl-2-phenylethyl]amino}ethyl)-3-propoxy-4-biphenylcarboxylic acid
CID 11224275
4-(2-{[(1S,2R)-2-Hydroxy-1-methyl-2-phenylethyl]amino}ethyl)-3-isopropoxy-4-biphenylcarboxylic acid
CID 11476004
4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-3-methoxybenzoic acid
CID 24822648
4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-(2-methylpropoxy)benzoic acid
CID 24823292
(R)-3-(cyclohexyloxy)-4''-(2-(2-hydroxy-2-phenylethylamino)ethyl)biphenyl-4-carboxylic acid
CID 24823294
(R)-4''-(2-(2-hydroxy-2-phenylethylamino)ethyl)-3-phenoxybiphenyl-4-carboxylic acid
CID 24823296
4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]-2-(2-methylpropoxy)benzoic acid
CID 24893966
2-cyclohexyloxy-4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]benzoic acid
CID 24894202
4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethoxy]phenyl]-2-propan-2-yloxybenzoic acid
CID 24894315
4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethoxy]phenyl]-2-(2-methylpropyl)benzoic acid
CID 24894317

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid?
The IUPAC name of 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid (CID 24823127) is 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid.
What is the SMILES notation for 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid?
The canonical SMILES for 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid is CC(C)Oc1cc(-c2ccc(CCNC[C@H](O)c3cccc(Cl)c3)cc2)ccc1C(=O)O.
What is the InChIKey of 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid?
The InChIKey is FILCWTJCNLYKQZ-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H28ClNO4/c1-17(2)32-25-15-20(10-11-23(25)26(30)31)19-8-6-18(7-9-19)12-13-28-16-24(29)21-4-3-5-22(27)14-21/h3-11,14-15,17,24,28-29H,12-13,16H2,1-2H3,(H,30,31)/t24-/m0/s1.
What are the key properties of 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid?
4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid has a molecular weight of 453.97 g/mol, XLogP of 5.36, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid is sourced from PubChem (CID 24823127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).