3-[3-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]benzoic acid

C23H23ClN2O3 — CID 67469417

IUPAC3-[3-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]benzoic acid
SMILESO=C(O)c1cccc(-c2cccc(NCCNC[C@@H](O)c3cccc(Cl)c3)c2)c1
InChIInChI=1S/C23H23ClN2O3/c24-20-8-2-6-18(13-20)22(27)15-25-10-11-26-21-9-3-5-17(14-21)16-4-1-7-19(12-16)23(28)29/h1-9,12-14,22,25-27H,10-11,15H2,(H,28,29)/t22-/m1/s1
InChIKeyLLDXOPKUNJTIRF-JOCHJYFZSA-N
MW410.90 g/mol
LogP4.44
Rot. Bonds9

About 3-[3-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]benzoic acid

3-[3-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]benzoic acid (PubChem CID 67469417) has the molecular formula C23H23ClN2O3 and a molecular weight of 410.90 g/mol. Its IUPAC name is 3-[3-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]benzoic acid.

Molecular Properties

Compound Name3-[3-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]benzoic acid
PubChem CID67469417
Molecular FormulaC23H23ClN2O3
Molecular Weight410.90 g/mol
Exact Mass410.14
IUPAC Name3-[3-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]benzoic acid
SMILESO=C(O)c1cccc(-c2cccc(NCCNC[C@@H](O)c3cccc(Cl)c3)c2)c1
InChIInChI=1S/C23H23ClN2O3/c24-20-8-2-6-18(13-20)22(27)15-25-10-11-26-21-9-3-5-17(14-21)16-4-1-7-19(12-16)23(28)29/h1-9,12-14,22,25-27H,10-11,15H2,(H,28,29)/t22-/m1/s1
InChIKeyLLDXOPKUNJTIRF-JOCHJYFZSA-N
XLogP4.44
TPSA81.59 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.90
LogP ≤ 54.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]benzoic acid?
The IUPAC name of 3-[3-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]benzoic acid (CID 67469417) is 3-[3-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]benzoic acid.
What is the SMILES notation for 3-[3-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]benzoic acid?
The canonical SMILES for 3-[3-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]benzoic acid is O=C(O)c1cccc(-c2cccc(NCCNC[C@@H](O)c3cccc(Cl)c3)c2)c1.
What is the InChIKey of 3-[3-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]benzoic acid?
The InChIKey is LLDXOPKUNJTIRF-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H23ClN2O3/c24-20-8-2-6-18(13-20)22(27)15-25-10-11-26-21-9-3-5-17(14-21)16-4-1-7-19(12-16)23(28)29/h1-9,12-14,22,25-27H,10-11,15H2,(H,28,29)/t22-/m1/s1.
What are the key properties of 3-[3-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]benzoic acid?
3-[3-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]benzoic acid has a molecular weight of 410.90 g/mol, XLogP of 4.44, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]benzoic acid is sourced from PubChem (CID 67469417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).