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

C23H22ClNO3 — CID 24822313

IUPAC3-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]benzoic acid
SMILESO=C(O)c1cccc(-c2ccc(CCNC[C@H](O)c3cccc(Cl)c3)cc2)c1
InChIInChI=1S/C23H22ClNO3/c24-21-6-2-4-19(14-21)22(26)15-25-12-11-16-7-9-17(10-8-16)18-3-1-5-20(13-18)23(27)28/h1-10,13-14,22,25-26H,11-12,15H2,(H,27,28)/t22-/m0/s1
InChIKeyRHIYTZJWYZYGSK-QFIPXVFZSA-N
MW395.89 g/mol
LogP4.57
Rot. Bonds8

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

3-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]benzoic acid (PubChem CID 24822313) has the molecular formula C23H22ClNO3 and a molecular weight of 395.89 g/mol. Its IUPAC name is 3-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]benzoic acid.

Molecular Properties

Compound Name3-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]benzoic acid
PubChem CID24822313
Molecular FormulaC23H22ClNO3
Molecular Weight395.89 g/mol
Exact Mass395.13
IUPAC Name3-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]benzoic acid
SMILESO=C(O)c1cccc(-c2ccc(CCNC[C@H](O)c3cccc(Cl)c3)cc2)c1
InChIInChI=1S/C23H22ClNO3/c24-21-6-2-4-19(14-21)22(26)15-25-12-11-16-7-9-17(10-8-16)18-3-1-5-20(13-18)23(27)28/h1-10,13-14,22,25-26H,11-12,15H2,(H,27,28)/t22-/m0/s1
InChIKeyRHIYTZJWYZYGSK-QFIPXVFZSA-N
XLogP4.57
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.89
LogP ≤ 54.57
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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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]benzoic acid?
The IUPAC name of 3-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]benzoic acid (CID 24822313) is 3-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]benzoic acid.
What is the SMILES notation for 3-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]benzoic acid?
The canonical SMILES for 3-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]benzoic acid is O=C(O)c1cccc(-c2ccc(CCNC[C@H](O)c3cccc(Cl)c3)cc2)c1.
What is the InChIKey of 3-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]benzoic acid?
The InChIKey is RHIYTZJWYZYGSK-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H22ClNO3/c24-21-6-2-4-19(14-21)22(26)15-25-12-11-16-7-9-17(10-8-16)18-3-1-5-20(13-18)23(27)28/h1-10,13-14,22,25-26H,11-12,15H2,(H,27,28)/t22-/m0/s1.
What are the key properties of 3-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]benzoic acid?
3-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]benzoic acid has a molecular weight of 395.89 g/mol, XLogP of 4.57, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]benzoic acid is sourced from PubChem (CID 24822313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).