3-[3-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethylamino]phenyl]benzoic acid

C24H26N2O4 — CID 21191138

IUPAC3-[3-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethylamino]phenyl]benzoic acid
SMILESO=C(O)c1cccc(-c2cccc(NCCNCC(O)COc3ccccc3)c2)c1
InChIInChI=1S/C24H26N2O4/c27-22(17-30-23-10-2-1-3-11-23)16-25-12-13-26-21-9-5-7-19(15-21)18-6-4-8-20(14-18)24(28)29/h1-11,14-15,22,25-27H,12-13,16-17H2,(H,28,29)
InChIKeyQFEKWXGSGYIVDR-UHFFFAOYSA-N
MW406.48 g/mol
LogP3.49
Rot. Bonds11

About 3-[3-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethylamino]phenyl]benzoic acid

3-[3-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethylamino]phenyl]benzoic acid (PubChem CID 21191138) has the molecular formula C24H26N2O4 and a molecular weight of 406.48 g/mol. Its IUPAC name is 3-[3-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethylamino]phenyl]benzoic acid.

Molecular Properties

Compound Name3-[3-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethylamino]phenyl]benzoic acid
PubChem CID21191138
Molecular FormulaC24H26N2O4
Molecular Weight406.48 g/mol
Exact Mass406.19
IUPAC Name3-[3-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethylamino]phenyl]benzoic acid
SMILESO=C(O)c1cccc(-c2cccc(NCCNCC(O)COc3ccccc3)c2)c1
InChIInChI=1S/C24H26N2O4/c27-22(17-30-23-10-2-1-3-11-23)16-25-12-13-26-21-9-5-7-19(15-21)18-6-4-8-20(14-18)24(28)29/h1-11,14-15,22,25-27H,12-13,16-17H2,(H,28,29)
InChIKeyQFEKWXGSGYIVDR-UHFFFAOYSA-N
XLogP3.49
TPSA90.82 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 53.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-[(2-hydroxy-3-phenoxypropyl)amino]ethylamino]phenyl]benzoic acid?
The IUPAC name of 3-[3-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethylamino]phenyl]benzoic acid (CID 21191138) is 3-[3-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethylamino]phenyl]benzoic acid.
What is the SMILES notation for 3-[3-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethylamino]phenyl]benzoic acid?
The canonical SMILES for 3-[3-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethylamino]phenyl]benzoic acid is O=C(O)c1cccc(-c2cccc(NCCNCC(O)COc3ccccc3)c2)c1.
What is the InChIKey of 3-[3-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethylamino]phenyl]benzoic acid?
The InChIKey is QFEKWXGSGYIVDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O4/c27-22(17-30-23-10-2-1-3-11-23)16-25-12-13-26-21-9-5-7-19(15-21)18-6-4-8-20(14-18)24(28)29/h1-11,14-15,22,25-27H,12-13,16-17H2,(H,28,29).
What are the key properties of 3-[3-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethylamino]phenyl]benzoic acid?
3-[3-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethylamino]phenyl]benzoic acid has a molecular weight of 406.48 g/mol, XLogP of 3.49, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethylamino]phenyl]benzoic acid is sourced from PubChem (CID 21191138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).