3-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]-N-[4-(dimethoxyphosphorylmethyl)phenyl]propanamide

C21H22ClN2O5P — CID 139968628

IUPAC3-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]-N-[4-(dimethoxyphosphorylmethyl)phenyl]propanamide
SMILESCOP(=O)(Cc1ccc(NC(=O)CCc2cc(-c3ccc(Cl)cc3)on2)cc1)OC
InChIInChI=1S/C21H22ClN2O5P/c1-27-30(26,28-2)14-15-3-9-18(10-4-15)23-21(25)12-11-19-13-20(29-24-19)16-5-7-17(22)8-6-16/h3-10,13H,11-12,14H2,1-2H3,(H,23,25)
InChIKeyUCEGWRDHKGKSOZ-UHFFFAOYSA-N
MW448.84 g/mol
LogP5.55
Rot. Bonds9

About 3-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]-N-[4-(dimethoxyphosphorylmethyl)phenyl]propanamide

3-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]-N-[4-(dimethoxyphosphorylmethyl)phenyl]propanamide (PubChem CID 139968628) has the molecular formula C21H22ClN2O5P and a molecular weight of 448.84 g/mol. Its IUPAC name is 3-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]-N-[4-(dimethoxyphosphorylmethyl)phenyl]propanamide.

Molecular Properties

Compound Name3-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]-N-[4-(dimethoxyphosphorylmethyl)phenyl]propanamide
PubChem CID139968628
Molecular FormulaC21H22ClN2O5P
Molecular Weight448.84 g/mol
Exact Mass448.10
IUPAC Name3-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]-N-[4-(dimethoxyphosphorylmethyl)phenyl]propanamide
SMILESCOP(=O)(Cc1ccc(NC(=O)CCc2cc(-c3ccc(Cl)cc3)on2)cc1)OC
InChIInChI=1S/C21H22ClN2O5P/c1-27-30(26,28-2)14-15-3-9-18(10-4-15)23-21(25)12-11-19-13-20(29-24-19)16-5-7-17(22)8-6-16/h3-10,13H,11-12,14H2,1-2H3,(H,23,25)
InChIKeyUCEGWRDHKGKSOZ-UHFFFAOYSA-N
XLogP5.55
TPSA90.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.84
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]-N-[4-(dimethylamino)phenyl]acetamide
CID 16878662
N-[4-(dimethoxyphosphorylmethyl)phenyl]-3-[5-(4-methylphenyl)-1,2-oxazol-4-yl]propanamide
CID 87889954
2-(4-chlorophenyl)-N-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl]acetamide
CID 16866804
N-[4-(dimethoxyphosphorylmethyl)phenyl]-3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]propanamide
CID 87889547
2-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]-N-methoxyacetamide
CID 110619836
2-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]-N-(2-methoxyethyl)acetamide
CID 16878595
2-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]-N-(3-methylbutyl)acetamide
CID 16878594
N-[4-(butanoylamino)phenyl]-5-(4-chlorophenyl)furan-2-carboxamide
CID 5343907
N-(4-chlorophenyl)-2-[methyl-[(5-phenyl-1,2-oxazol-3-yl)methyl]amino]acetamide
CID 8815901
N-[2-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]ethyl]-4-methoxybenzamide
CID 110314743
N-(4-chlorophenyl)-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)propanamide
CID 110330056
3-[2-amino-4-(4-chlorophenyl)-1,3-thiazol-5-yl]-N-[4-(phosphonatomethyl)phenyl]propanamide
CID 21088706

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]-N-[4-(dimethoxyphosphorylmethyl)phenyl]propanamide?
The IUPAC name of 3-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]-N-[4-(dimethoxyphosphorylmethyl)phenyl]propanamide (CID 139968628) is 3-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]-N-[4-(dimethoxyphosphorylmethyl)phenyl]propanamide.
What is the SMILES notation for 3-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]-N-[4-(dimethoxyphosphorylmethyl)phenyl]propanamide?
The canonical SMILES for 3-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]-N-[4-(dimethoxyphosphorylmethyl)phenyl]propanamide is COP(=O)(Cc1ccc(NC(=O)CCc2cc(-c3ccc(Cl)cc3)on2)cc1)OC.
What is the InChIKey of 3-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]-N-[4-(dimethoxyphosphorylmethyl)phenyl]propanamide?
The InChIKey is UCEGWRDHKGKSOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN2O5P/c1-27-30(26,28-2)14-15-3-9-18(10-4-15)23-21(25)12-11-19-13-20(29-24-19)16-5-7-17(22)8-6-16/h3-10,13H,11-12,14H2,1-2H3,(H,23,25).
What are the key properties of 3-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]-N-[4-(dimethoxyphosphorylmethyl)phenyl]propanamide?
3-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]-N-[4-(dimethoxyphosphorylmethyl)phenyl]propanamide has a molecular weight of 448.84 g/mol, XLogP of 5.55, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]-N-[4-(dimethoxyphosphorylmethyl)phenyl]propanamide is sourced from PubChem (CID 139968628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).