3-acetamido-5-[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenoxy]benzoic acid

C25H25ClN2O5 — CID 44579940

IUPAC3-acetamido-5-[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenoxy]benzoic acid
SMILESCC(=O)Nc1cc(Oc2cccc(CCNC[C@H](O)c3cccc(Cl)c3)c2)cc(C(=O)O)c1
InChIInChI=1S/C25H25ClN2O5/c1-16(29)28-21-12-19(25(31)32)13-23(14-21)33-22-7-2-4-17(10-22)8-9-27-15-24(30)18-5-3-6-20(26)11-18/h2-7,10-14,24,27,30H,8-9,15H2,1H3,(H,28,29)(H,31,32)/t24-/m0/s1
InChIKeyBVJPEJMECZQPEE-DEOSSOPVSA-N
MW468.94 g/mol
LogP4.65
Rot. Bonds10

About 3-acetamido-5-[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenoxy]benzoic acid

3-acetamido-5-[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenoxy]benzoic acid (PubChem CID 44579940) has the molecular formula C25H25ClN2O5 and a molecular weight of 468.94 g/mol. Its IUPAC name is 3-acetamido-5-[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenoxy]benzoic acid.

Molecular Properties

Compound Name3-acetamido-5-[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenoxy]benzoic acid
PubChem CID44579940
Molecular FormulaC25H25ClN2O5
Molecular Weight468.94 g/mol
Exact Mass468.15
IUPAC Name3-acetamido-5-[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenoxy]benzoic acid
SMILESCC(=O)Nc1cc(Oc2cccc(CCNC[C@H](O)c3cccc(Cl)c3)c2)cc(C(=O)O)c1
InChIInChI=1S/C25H25ClN2O5/c1-16(29)28-21-12-19(25(31)32)13-23(14-21)33-22-7-2-4-17(10-22)8-9-27-15-24(30)18-5-3-6-20(26)11-18/h2-7,10-14,24,27,30H,8-9,15H2,1H3,(H,28,29)(H,31,32)/t24-/m0/s1
InChIKeyBVJPEJMECZQPEE-DEOSSOPVSA-N
XLogP4.65
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.94
LogP ≤ 54.65
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-acetamido-5-[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenoxy]benzoic acid?
The IUPAC name of 3-acetamido-5-[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenoxy]benzoic acid (CID 44579940) is 3-acetamido-5-[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenoxy]benzoic acid.
What is the SMILES notation for 3-acetamido-5-[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenoxy]benzoic acid?
The canonical SMILES for 3-acetamido-5-[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenoxy]benzoic acid is CC(=O)Nc1cc(Oc2cccc(CCNC[C@H](O)c3cccc(Cl)c3)c2)cc(C(=O)O)c1.
What is the InChIKey of 3-acetamido-5-[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenoxy]benzoic acid?
The InChIKey is BVJPEJMECZQPEE-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H25ClN2O5/c1-16(29)28-21-12-19(25(31)32)13-23(14-21)33-22-7-2-4-17(10-22)8-9-27-15-24(30)18-5-3-6-20(26)11-18/h2-7,10-14,24,27,30H,8-9,15H2,1H3,(H,28,29)(H,31,32)/t24-/m0/s1.
What are the key properties of 3-acetamido-5-[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenoxy]benzoic acid?
3-acetamido-5-[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenoxy]benzoic acid has a molecular weight of 468.94 g/mol, XLogP of 4.65, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-5-[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenoxy]benzoic acid is sourced from PubChem (CID 44579940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).