5-[[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]methyl]-1,2-oxazol-3-one

C21H23ClN2O4 — CID 19874477

IUPAC5-[[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]methyl]-1,2-oxazol-3-one
SMILESCC(Cc1ccc(OCc2cc(=O)[nH]o2)cc1)NCC(O)c1cccc(Cl)c1
InChIInChI=1S/C21H23ClN2O4/c1-14(23-12-20(25)16-3-2-4-17(22)10-16)9-15-5-7-18(8-6-15)27-13-19-11-21(26)24-28-19/h2-8,10-11,14,20,23,25H,9,12-13H2,1H3,(H,24,26)
InChIKeyWAYPDKCCZKKYJZ-UHFFFAOYSA-N
MW402.88 g/mol
LogP3.45
Rot. Bonds9

About 5-[[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]methyl]-1,2-oxazol-3-one

5-[[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]methyl]-1,2-oxazol-3-one (PubChem CID 19874477) has the molecular formula C21H23ClN2O4 and a molecular weight of 402.88 g/mol. Its IUPAC name is 5-[[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]methyl]-1,2-oxazol-3-one.

Molecular Properties

Compound Name5-[[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]methyl]-1,2-oxazol-3-one
PubChem CID19874477
Molecular FormulaC21H23ClN2O4
Molecular Weight402.88 g/mol
Exact Mass402.13
IUPAC Name5-[[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]methyl]-1,2-oxazol-3-one
SMILESCC(Cc1ccc(OCc2cc(=O)[nH]o2)cc1)NCC(O)c1cccc(Cl)c1
InChIInChI=1S/C21H23ClN2O4/c1-14(23-12-20(25)16-3-2-4-17(22)10-16)9-15-5-7-18(8-6-15)27-13-19-11-21(26)24-28-19/h2-8,10-11,14,20,23,25H,9,12-13H2,1H3,(H,24,26)
InChIKeyWAYPDKCCZKKYJZ-UHFFFAOYSA-N
XLogP3.45
TPSA87.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-[[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]methyl]furan-2-carboxylate
CID 19874519
(1R)-1-(3-chlorophenyl)-2-[[(2R)-1-[4-[3-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]propoxy]phenyl]propan-2-yl]amino]ethanol;hydrochloride
CID 44522840
(1R)-1-(3-chlorophenyl)-2-[1-(4-methoxyphenyl)propan-2-ylamino]ethanol
CID 70005129
methyl 2-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]acetate;hydrobromide
CID 6918146
sodium;[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]methylphosphonic acid;hydride
CID 173322441
1-(3-chlorophenyl)-2-[1-[4-[(4-chlorophenyl)methyl]phenyl]propan-2-ylamino]ethanol
CID 14368686
(1R)-1-(3-chlorophenyl)-2-[[(2R)-1-[4-[2-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]ethyl]phenyl]propan-2-yl]amino]ethanol
CID 44522818
1-(3-chlorophenyl)-2-[1-[4-[2-(2-sulfanylphenoxy)ethoxy]phenyl]propan-2-ylamino]ethanol
CID 70500681
4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]benzamide
CID 18628146
(1R)-1-(3-chlorophenyl)-2-[2-[4-[(2R)-2-[[(2R)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]ethylamino]ethanol;hydrate
CID 44522810
1-(3-chlorophenyl)-2-[1-(3-methoxyphenyl)propan-2-ylamino]ethanol
CID 18628071
methyl 2-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]pentanoate
CID 139655941

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]methyl]-1,2-oxazol-3-one?
The IUPAC name of 5-[[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]methyl]-1,2-oxazol-3-one (CID 19874477) is 5-[[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]methyl]-1,2-oxazol-3-one.
What is the SMILES notation for 5-[[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]methyl]-1,2-oxazol-3-one?
The canonical SMILES for 5-[[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]methyl]-1,2-oxazol-3-one is CC(Cc1ccc(OCc2cc(=O)[nH]o2)cc1)NCC(O)c1cccc(Cl)c1.
What is the InChIKey of 5-[[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]methyl]-1,2-oxazol-3-one?
The InChIKey is WAYPDKCCZKKYJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O4/c1-14(23-12-20(25)16-3-2-4-17(22)10-16)9-15-5-7-18(8-6-15)27-13-19-11-21(26)24-28-19/h2-8,10-11,14,20,23,25H,9,12-13H2,1H3,(H,24,26).
What are the key properties of 5-[[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]methyl]-1,2-oxazol-3-one?
5-[[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]methyl]-1,2-oxazol-3-one has a molecular weight of 402.88 g/mol, XLogP of 3.45, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]methyl]-1,2-oxazol-3-one is sourced from PubChem (CID 19874477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).