4-[[(2S)-2-[[4-(2,3-dichlorophenyl)phenoxy]methyl]-2,5-dihydro-1,3-oxazol-5-yl]methyl]morpholine

C21H22Cl2N2O3 — CID 123686936

IUPAC4-[[(2S)-2-[[4-(2,3-dichlorophenyl)phenoxy]methyl]-2,5-dihydro-1,3-oxazol-5-yl]methyl]morpholine
SMILESClc1cccc(-c2ccc(OC[C@H]3N=CC(CN4CCOCC4)O3)cc2)c1Cl
InChIInChI=1S/C21H22Cl2N2O3/c22-19-3-1-2-18(21(19)23)15-4-6-16(7-5-15)27-14-20-24-12-17(28-20)13-25-8-10-26-11-9-25/h1-7,12,17,20H,8-11,13-14H2/t17?,20-/m0/s1
InChIKeyYAHNNPKVGNYAGV-OZBJMMHXSA-N
MW421.32 g/mol
LogP4.17
Rot. Bonds6

About 4-[[(2S)-2-[[4-(2,3-dichlorophenyl)phenoxy]methyl]-2,5-dihydro-1,3-oxazol-5-yl]methyl]morpholine

4-[[(2S)-2-[[4-(2,3-dichlorophenyl)phenoxy]methyl]-2,5-dihydro-1,3-oxazol-5-yl]methyl]morpholine (PubChem CID 123686936) has the molecular formula C21H22Cl2N2O3 and a molecular weight of 421.32 g/mol. Its IUPAC name is 4-[[(2S)-2-[[4-(2,3-dichlorophenyl)phenoxy]methyl]-2,5-dihydro-1,3-oxazol-5-yl]methyl]morpholine.

Molecular Properties

Compound Name4-[[(2S)-2-[[4-(2,3-dichlorophenyl)phenoxy]methyl]-2,5-dihydro-1,3-oxazol-5-yl]methyl]morpholine
PubChem CID123686936
Molecular FormulaC21H22Cl2N2O3
Molecular Weight421.32 g/mol
Exact Mass420.10
IUPAC Name4-[[(2S)-2-[[4-(2,3-dichlorophenyl)phenoxy]methyl]-2,5-dihydro-1,3-oxazol-5-yl]methyl]morpholine
SMILESClc1cccc(-c2ccc(OC[C@H]3N=CC(CN4CCOCC4)O3)cc2)c1Cl
InChIInChI=1S/C21H22Cl2N2O3/c22-19-3-1-2-18(21(19)23)15-4-6-16(7-5-15)27-14-20-24-12-17(28-20)13-25-8-10-26-11-9-25/h1-7,12,17,20H,8-11,13-14H2/t17?,20-/m0/s1
InChIKeyYAHNNPKVGNYAGV-OZBJMMHXSA-N
XLogP4.17
TPSA43.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.32
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-[[4-(2,3-dichlorophenyl)phenoxy]methyl]-2,5-dihydro-1,3-oxazol-5-yl]methyl]morpholine?
The IUPAC name of 4-[[(2S)-2-[[4-(2,3-dichlorophenyl)phenoxy]methyl]-2,5-dihydro-1,3-oxazol-5-yl]methyl]morpholine (CID 123686936) is 4-[[(2S)-2-[[4-(2,3-dichlorophenyl)phenoxy]methyl]-2,5-dihydro-1,3-oxazol-5-yl]methyl]morpholine.
What is the SMILES notation for 4-[[(2S)-2-[[4-(2,3-dichlorophenyl)phenoxy]methyl]-2,5-dihydro-1,3-oxazol-5-yl]methyl]morpholine?
The canonical SMILES for 4-[[(2S)-2-[[4-(2,3-dichlorophenyl)phenoxy]methyl]-2,5-dihydro-1,3-oxazol-5-yl]methyl]morpholine is Clc1cccc(-c2ccc(OC[C@H]3N=CC(CN4CCOCC4)O3)cc2)c1Cl.
What is the InChIKey of 4-[[(2S)-2-[[4-(2,3-dichlorophenyl)phenoxy]methyl]-2,5-dihydro-1,3-oxazol-5-yl]methyl]morpholine?
The InChIKey is YAHNNPKVGNYAGV-OZBJMMHXSA-N. The full InChI is InChI=1S/C21H22Cl2N2O3/c22-19-3-1-2-18(21(19)23)15-4-6-16(7-5-15)27-14-20-24-12-17(28-20)13-25-8-10-26-11-9-25/h1-7,12,17,20H,8-11,13-14H2/t17?,20-/m0/s1.
What are the key properties of 4-[[(2S)-2-[[4-(2,3-dichlorophenyl)phenoxy]methyl]-2,5-dihydro-1,3-oxazol-5-yl]methyl]morpholine?
4-[[(2S)-2-[[4-(2,3-dichlorophenyl)phenoxy]methyl]-2,5-dihydro-1,3-oxazol-5-yl]methyl]morpholine has a molecular weight of 421.32 g/mol, XLogP of 4.17, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-[[4-(2,3-dichlorophenyl)phenoxy]methyl]-2,5-dihydro-1,3-oxazol-5-yl]methyl]morpholine is sourced from PubChem (CID 123686936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).