4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]anilino]benzoic acid

C23H23ClN2O3 — CID 24823624

IUPAC4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]anilino]benzoic acid
SMILESO=C(O)c1ccc(Nc2ccc(CCNC[C@H](O)c3cccc(Cl)c3)cc2)cc1
InChIInChI=1S/C23H23ClN2O3/c24-19-3-1-2-18(14-19)22(27)15-25-13-12-16-4-8-20(9-5-16)26-21-10-6-17(7-11-21)23(28)29/h1-11,14,22,25-27H,12-13,15H2,(H,28,29)/t22-/m0/s1
InChIKeyJORZYQDONOCUPN-QFIPXVFZSA-N
MW410.90 g/mol
LogP4.65
Rot. Bonds9

About 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]anilino]benzoic acid

4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]anilino]benzoic acid (PubChem CID 24823624) has the molecular formula C23H23ClN2O3 and a molecular weight of 410.90 g/mol. Its IUPAC name is 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]anilino]benzoic acid.

Molecular Properties

Compound Name4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]anilino]benzoic acid
PubChem CID24823624
Molecular FormulaC23H23ClN2O3
Molecular Weight410.90 g/mol
Exact Mass410.14
IUPAC Name4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]anilino]benzoic acid
SMILESO=C(O)c1ccc(Nc2ccc(CCNC[C@H](O)c3cccc(Cl)c3)cc2)cc1
InChIInChI=1S/C23H23ClN2O3/c24-19-3-1-2-18(14-19)22(27)15-25-13-12-16-4-8-20(9-5-16)26-21-10-6-17(7-11-21)23(28)29/h1-11,14,22,25-27H,12-13,15H2,(H,28,29)/t22-/m0/s1
InChIKeyJORZYQDONOCUPN-QFIPXVFZSA-N
XLogP4.65
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 ≤ 54.65
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 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]anilino]benzoic acid?
The IUPAC name of 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]anilino]benzoic acid (CID 24823624) is 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]anilino]benzoic acid.
What is the SMILES notation for 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]anilino]benzoic acid?
The canonical SMILES for 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]anilino]benzoic acid is O=C(O)c1ccc(Nc2ccc(CCNC[C@H](O)c3cccc(Cl)c3)cc2)cc1.
What is the InChIKey of 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]anilino]benzoic acid?
The InChIKey is JORZYQDONOCUPN-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H23ClN2O3/c24-19-3-1-2-18(14-19)22(27)15-25-13-12-16-4-8-20(9-5-16)26-21-10-6-17(7-11-21)23(28)29/h1-11,14,22,25-27H,12-13,15H2,(H,28,29)/t22-/m0/s1.
What are the key properties of 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]anilino]benzoic acid?
4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]anilino]benzoic acid has a molecular weight of 410.90 g/mol, XLogP of 4.65, 9 rotatable bonds, 4 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]anilino]benzoic acid is sourced from PubChem (CID 24823624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).