[2-[3-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl] 2-phenoxyacetate

C25H26ClNO4 — CID 67709653

IUPAC[2-[3-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl] 2-phenoxyacetate
SMILESO=C(COc1ccccc1)Oc1ccccc1CCCNCC(O)c1cccc(Cl)c1
InChIInChI=1S/C25H26ClNO4/c26-21-11-6-9-20(16-21)23(28)17-27-15-7-10-19-8-4-5-14-24(19)31-25(29)18-30-22-12-2-1-3-13-22/h1-6,8-9,11-14,16,23,27-28H,7,10,15,17-18H2
InChIKeyBDVYNORLMGRCGU-UHFFFAOYSA-N
MW439.94 g/mol
LogP4.58
Rot. Bonds11

About [2-[3-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl] 2-phenoxyacetate

[2-[3-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl] 2-phenoxyacetate (PubChem CID 67709653) has the molecular formula C25H26ClNO4 and a molecular weight of 439.94 g/mol. Its IUPAC name is [2-[3-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl] 2-phenoxyacetate.

Molecular Properties

Compound Name[2-[3-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl] 2-phenoxyacetate
PubChem CID67709653
Molecular FormulaC25H26ClNO4
Molecular Weight439.94 g/mol
Exact Mass439.16
IUPAC Name[2-[3-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl] 2-phenoxyacetate
SMILESO=C(COc1ccccc1)Oc1ccccc1CCCNCC(O)c1cccc(Cl)c1
InChIInChI=1S/C25H26ClNO4/c26-21-11-6-9-20(16-21)23(28)17-27-15-7-10-19-8-4-5-14-24(19)31-25(29)18-30-22-12-2-1-3-13-22/h1-6,8-9,11-14,16,23,27-28H,7,10,15,17-18H2
InChIKeyBDVYNORLMGRCGU-UHFFFAOYSA-N
XLogP4.58
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.94
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]benzoyl]phenoxy]acetic acid
CID 24824227
methyl 2-[4-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonylphenoxy]acetate
CID 90768243
2-[4-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfanylphenoxy]acetic acid;hydrochloride
CID 69057588
2-[4-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]-N-methylanilino]phenoxy]acetic acid;hydrochloride
CID 69055300
tert-butyl 2-[4-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonylphenoxy]acetate
CID 90693156
N-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]-2-phenoxyacetamide
CID 21426688
2-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethoxy]phenyl]acetamide;hydrochloride
CID 67791193
2-[4-[3-[[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]methyl]cyclopentyl]phenoxy]acetic acid
CID 18784166
phenyl 2-(3-chlorophenoxy)acetate
CID 19179107
4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenoxy]benzoic acid
CID 24824228
2-butoxy-4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethoxy]phenyl]benzoic acid;hydrochloride
CID 69102577
2-chloro-4-[4-[3-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]benzoic acid
CID 69056294

Frequently Asked Questions

What is the IUPAC name of [2-[3-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl] 2-phenoxyacetate?
The IUPAC name of [2-[3-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl] 2-phenoxyacetate (CID 67709653) is [2-[3-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl] 2-phenoxyacetate.
What is the SMILES notation for [2-[3-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl] 2-phenoxyacetate?
The canonical SMILES for [2-[3-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl] 2-phenoxyacetate is O=C(COc1ccccc1)Oc1ccccc1CCCNCC(O)c1cccc(Cl)c1.
What is the InChIKey of [2-[3-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl] 2-phenoxyacetate?
The InChIKey is BDVYNORLMGRCGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClNO4/c26-21-11-6-9-20(16-21)23(28)17-27-15-7-10-19-8-4-5-14-24(19)31-25(29)18-30-22-12-2-1-3-13-22/h1-6,8-9,11-14,16,23,27-28H,7,10,15,17-18H2.
What are the key properties of [2-[3-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl] 2-phenoxyacetate?
[2-[3-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl] 2-phenoxyacetate has a molecular weight of 439.94 g/mol, XLogP of 4.58, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl] 2-phenoxyacetate is sourced from PubChem (CID 67709653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).