4-[2-chloro-4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]benzoic acid;hydrochloride

C23H22Cl3NO3 — CID 24823934

IUPAC4-[2-chloro-4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]benzoic acid;hydrochloride
SMILESCl.O=C(O)c1ccc(-c2ccc(CCNC[C@H](O)c3cccc(Cl)c3)cc2Cl)cc1
InChIInChI=1S/C23H21Cl2NO3.ClH/c24-19-3-1-2-18(13-19)22(27)14-26-11-10-15-4-9-20(21(25)12-15)16-5-7-17(8-6-16)23(28)29;/h1-9,12-13,22,26-27H,10-11,14H2,(H,28,29);1H/t22-;/m0./s1
InChIKeyFZFVQADVDVVGND-FTBISJDPSA-N
MW466.79 g/mol
LogP5.65
Rot. Bonds8

About 4-[2-chloro-4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]benzoic acid;hydrochloride

4-[2-chloro-4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]benzoic acid;hydrochloride (PubChem CID 24823934) has the molecular formula C23H22Cl3NO3 and a molecular weight of 466.79 g/mol. Its IUPAC name is 4-[2-chloro-4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]benzoic acid;hydrochloride.

Molecular Properties

Compound Name4-[2-chloro-4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]benzoic acid;hydrochloride
PubChem CID24823934
Molecular FormulaC23H22Cl3NO3
Molecular Weight466.79 g/mol
Exact Mass465.07
IUPAC Name4-[2-chloro-4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]benzoic acid;hydrochloride
SMILESCl.O=C(O)c1ccc(-c2ccc(CCNC[C@H](O)c3cccc(Cl)c3)cc2Cl)cc1
InChIInChI=1S/C23H21Cl2NO3.ClH/c24-19-3-1-2-18(13-19)22(27)14-26-11-10-15-4-9-20(21(25)12-15)16-5-7-17(8-6-16)23(28)29;/h1-9,12-13,22,26-27H,10-11,14H2,(H,28,29);1H/t22-;/m0./s1
InChIKeyFZFVQADVDVVGND-FTBISJDPSA-N
XLogP5.65
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.79
LogP ≤ 55.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[2-chloro-4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]benzoic acid;hydrochloride with MolForge

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Related Compounds

4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]-2-methoxyphenyl]benzoic acid
CID 24822972
4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenoxy]benzoic acid
CID 24824228
3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]-6H-benzo[c]chromene-8-carboxylic acid;hydrochloride
CID 69054927
4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-(trifluoromethyl)benzoic acid;hydrochloride
CID 69102599
4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-fluorobenzoic acid
CID 24823130
4-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]phenol
CID 14368658
4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenol;hydrochloride
CID 67873161
1-(3-chlorophenyl)-2-[2-(4-methylphenyl)ethylamino]ethanol
CID 23322163
2-[2-(4-benzylphenyl)ethylamino]-1-(3-chlorophenyl)ethanol
CID 14368692
2-chloro-4-[4-[3-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]benzoic acid
CID 69056294
2-[2-(4-aminophenyl)ethylamino]-1-(3-chlorophenyl)ethanol
CID 18521685
4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-3-(2-methylpropyl)benzoic acid;hydrochloride
CID 69102858

Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]benzoic acid;hydrochloride?
The IUPAC name of 4-[2-chloro-4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]benzoic acid;hydrochloride (CID 24823934) is 4-[2-chloro-4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]benzoic acid;hydrochloride.
What is the SMILES notation for 4-[2-chloro-4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]benzoic acid;hydrochloride?
The canonical SMILES for 4-[2-chloro-4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]benzoic acid;hydrochloride is Cl.O=C(O)c1ccc(-c2ccc(CCNC[C@H](O)c3cccc(Cl)c3)cc2Cl)cc1.
What is the InChIKey of 4-[2-chloro-4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]benzoic acid;hydrochloride?
The InChIKey is FZFVQADVDVVGND-FTBISJDPSA-N. The full InChI is InChI=1S/C23H21Cl2NO3.ClH/c24-19-3-1-2-18(13-19)22(27)14-26-11-10-15-4-9-20(21(25)12-15)16-5-7-17(8-6-16)23(28)29;/h1-9,12-13,22,26-27H,10-11,14H2,(H,28,29);1H/t22-;/m0./s1.
What are the key properties of 4-[2-chloro-4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]benzoic acid;hydrochloride?
4-[2-chloro-4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]benzoic acid;hydrochloride has a molecular weight of 466.79 g/mol, XLogP of 5.65, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]benzoic acid;hydrochloride is sourced from PubChem (CID 24823934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).