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

C24H23Cl2NO3 — CID 69056294

IUPAC2-chloro-4-[4-[3-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(CCCNC[C@H](O)c3cccc(Cl)c3)cc2)cc1Cl
InChIInChI=1S/C24H23Cl2NO3/c25-20-5-1-4-19(13-20)23(28)15-27-12-2-3-16-6-8-17(9-7-16)18-10-11-21(24(29)30)22(26)14-18/h1,4-11,13-14,23,27-28H,2-3,12,15H2,(H,29,30)/t23-/m0/s1
InChIKeyCCASQBSXKDEGQG-QHCPKHFHSA-N
MW444.36 g/mol
LogP5.61
Rot. Bonds9

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

2-chloro-4-[4-[3-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]benzoic acid (PubChem CID 69056294) has the molecular formula C24H23Cl2NO3 and a molecular weight of 444.36 g/mol. Its IUPAC name is 2-chloro-4-[4-[3-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[4-[3-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]benzoic acid
PubChem CID69056294
Molecular FormulaC24H23Cl2NO3
Molecular Weight444.36 g/mol
Exact Mass443.11
IUPAC Name2-chloro-4-[4-[3-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(CCCNC[C@H](O)c3cccc(Cl)c3)cc2)cc1Cl
InChIInChI=1S/C24H23Cl2NO3/c25-20-5-1-4-19(13-20)23(28)15-27-12-2-3-16-6-8-17(9-7-16)18-10-11-21(24(29)30)22(26)14-18/h1,4-11,13-14,23,27-28H,2-3,12,15H2,(H,29,30)/t23-/m0/s1
InChIKeyCCASQBSXKDEGQG-QHCPKHFHSA-N
XLogP5.61
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.36
LogP ≤ 55.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-fluorobenzoic acid
CID 24823130
4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-(trifluoromethyl)benzoic acid;hydrochloride
CID 69102599
4-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]phenol
CID 14368658
sodium;5-[4-[3-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]sulfonyl-2-methoxybenzoic acid;hydride
CID 173221475
4-[2-chloro-4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]benzoic acid;hydrochloride
CID 24823934
2-butoxy-4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethoxy]phenyl]benzoic acid;hydrochloride
CID 69102577
1-(3-chlorophenyl)-2-[2-(4-methylphenyl)ethylamino]ethanol
CID 23322163
2-[2-(4-benzylphenyl)ethylamino]-1-(3-chlorophenyl)ethanol
CID 14368692
4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenoxy]benzoic acid
CID 24824228
4-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethoxy]phenyl]-2-propan-2-yloxybenzoic acid
CID 69103207
4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]-2-methoxyphenyl]benzoic acid
CID 24822972
4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenol;hydrochloride
CID 67873161

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[4-[3-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]benzoic acid?
The IUPAC name of 2-chloro-4-[4-[3-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]benzoic acid (CID 69056294) is 2-chloro-4-[4-[3-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]benzoic acid.
What is the SMILES notation for 2-chloro-4-[4-[3-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]benzoic acid?
The canonical SMILES for 2-chloro-4-[4-[3-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]benzoic acid is O=C(O)c1ccc(-c2ccc(CCCNC[C@H](O)c3cccc(Cl)c3)cc2)cc1Cl.
What is the InChIKey of 2-chloro-4-[4-[3-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]benzoic acid?
The InChIKey is CCASQBSXKDEGQG-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H23Cl2NO3/c25-20-5-1-4-19(13-20)23(28)15-27-12-2-3-16-6-8-17(9-7-16)18-10-11-21(24(29)30)22(26)14-18/h1,4-11,13-14,23,27-28H,2-3,12,15H2,(H,29,30)/t23-/m0/s1.
What are the key properties of 2-chloro-4-[4-[3-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]benzoic acid?
2-chloro-4-[4-[3-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]benzoic acid has a molecular weight of 444.36 g/mol, XLogP of 5.61, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[4-[3-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]benzoic acid is sourced from PubChem (CID 69056294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).