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

C26H28ClN4O5P — CID 86760440

IUPAC3-[4-(4-chlorophenyl)-2-imidazol-1-yl-1,3-oxazol-5-yl]-N-[4-(diethoxyphosphorylmethyl)phenyl]propanamide
SMILESCCOP(=O)(Cc1ccc(NC(=O)CCc2oc(-n3ccnc3)nc2-c2ccc(Cl)cc2)cc1)OCC
InChIInChI=1S/C26H28ClN4O5P/c1-3-34-37(33,35-4-2)17-19-5-11-22(12-6-19)29-24(32)14-13-23-25(20-7-9-21(27)10-8-20)30-26(36-23)31-16-15-28-18-31/h5-12,15-16,18H,3-4,13-14,17H2,1-2H3,(H,29,32)
InChIKeyFWQUVBUTEZBHEQ-UHFFFAOYSA-N
MW542.96 g/mol
LogP6.52
Rot. Bonds12

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

3-[4-(4-chlorophenyl)-2-imidazol-1-yl-1,3-oxazol-5-yl]-N-[4-(diethoxyphosphorylmethyl)phenyl]propanamide (PubChem CID 86760440) has the molecular formula C26H28ClN4O5P and a molecular weight of 542.96 g/mol. Its IUPAC name is 3-[4-(4-chlorophenyl)-2-imidazol-1-yl-1,3-oxazol-5-yl]-N-[4-(diethoxyphosphorylmethyl)phenyl]propanamide.

Molecular Properties

Compound Name3-[4-(4-chlorophenyl)-2-imidazol-1-yl-1,3-oxazol-5-yl]-N-[4-(diethoxyphosphorylmethyl)phenyl]propanamide
PubChem CID86760440
Molecular FormulaC26H28ClN4O5P
Molecular Weight542.96 g/mol
Exact Mass542.15
IUPAC Name3-[4-(4-chlorophenyl)-2-imidazol-1-yl-1,3-oxazol-5-yl]-N-[4-(diethoxyphosphorylmethyl)phenyl]propanamide
SMILESCCOP(=O)(Cc1ccc(NC(=O)CCc2oc(-n3ccnc3)nc2-c2ccc(Cl)cc2)cc1)OCC
InChIInChI=1S/C26H28ClN4O5P/c1-3-34-37(33,35-4-2)17-19-5-11-22(12-6-19)29-24(32)14-13-23-25(20-7-9-21(27)10-8-20)30-26(36-23)31-16-15-28-18-31/h5-12,15-16,18H,3-4,13-14,17H2,1-2H3,(H,29,32)
InChIKeyFWQUVBUTEZBHEQ-UHFFFAOYSA-N
XLogP6.52
TPSA108.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.96
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(benzylamino)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[4-(diethoxyphosphorylmethyl)phenyl]propanamide
CID 87796915
3-[2-(benzimidazol-1-yl)-4-(3-chlorophenyl)-1,3-oxazol-5-yl]-N-[4-(diethoxyphosphorylmethyl)phenyl]propanamide
CID 87796761
2-[4-(4-chlorophenyl)-2-imidazol-1-yl-1,3-oxazol-5-yl]propanoic acid
CID 18376458
methyl 4-[3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]propanoylamino]benzoate
CID 21088528
3-[5-(4-chloro-3-fluorophenyl)-1,2-oxazol-4-yl]-N-[4-(diethoxyphosphorylmethyl)phenyl]propanamide
CID 87889750
N-[4-(diethoxyphosphorylmethyl)phenyl]-3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]propanamide
CID 10276319
3-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]-N-[4-(dimethoxyphosphorylmethyl)phenyl]propanamide
CID 139968628
N-[4-(diethoxyphosphorylmethyl)phenyl]-3-(3-methyl-5-phenyl-1,2-oxazol-4-yl)propanamide
CID 86591382
N-[4-(diethoxyphosphorylmethyl)phenyl]-3-[5-(4-methylsulfonylphenyl)-1,2-oxazol-4-yl]propanamide
CID 87890022
2-amino-N-[4-(diethoxyphosphorylmethyl)phenyl]acetamide;hydrochloride
CID 87467855
3-[4-(4-chlorophenyl)-2-(2-methylimidazol-1-yl)-1,3-oxazol-5-yl]-N-(2-methoxyphenyl)propanamide
CID 21088609
N-[4-(diethoxyphosphorylmethyl)phenyl]-3-[5-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]propanamide
CID 87890103

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-chlorophenyl)-2-imidazol-1-yl-1,3-oxazol-5-yl]-N-[4-(diethoxyphosphorylmethyl)phenyl]propanamide?
The IUPAC name of 3-[4-(4-chlorophenyl)-2-imidazol-1-yl-1,3-oxazol-5-yl]-N-[4-(diethoxyphosphorylmethyl)phenyl]propanamide (CID 86760440) is 3-[4-(4-chlorophenyl)-2-imidazol-1-yl-1,3-oxazol-5-yl]-N-[4-(diethoxyphosphorylmethyl)phenyl]propanamide.
What is the SMILES notation for 3-[4-(4-chlorophenyl)-2-imidazol-1-yl-1,3-oxazol-5-yl]-N-[4-(diethoxyphosphorylmethyl)phenyl]propanamide?
The canonical SMILES for 3-[4-(4-chlorophenyl)-2-imidazol-1-yl-1,3-oxazol-5-yl]-N-[4-(diethoxyphosphorylmethyl)phenyl]propanamide is CCOP(=O)(Cc1ccc(NC(=O)CCc2oc(-n3ccnc3)nc2-c2ccc(Cl)cc2)cc1)OCC.
What is the InChIKey of 3-[4-(4-chlorophenyl)-2-imidazol-1-yl-1,3-oxazol-5-yl]-N-[4-(diethoxyphosphorylmethyl)phenyl]propanamide?
The InChIKey is FWQUVBUTEZBHEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN4O5P/c1-3-34-37(33,35-4-2)17-19-5-11-22(12-6-19)29-24(32)14-13-23-25(20-7-9-21(27)10-8-20)30-26(36-23)31-16-15-28-18-31/h5-12,15-16,18H,3-4,13-14,17H2,1-2H3,(H,29,32).
What are the key properties of 3-[4-(4-chlorophenyl)-2-imidazol-1-yl-1,3-oxazol-5-yl]-N-[4-(diethoxyphosphorylmethyl)phenyl]propanamide?
3-[4-(4-chlorophenyl)-2-imidazol-1-yl-1,3-oxazol-5-yl]-N-[4-(diethoxyphosphorylmethyl)phenyl]propanamide has a molecular weight of 542.96 g/mol, XLogP of 6.52, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-chlorophenyl)-2-imidazol-1-yl-1,3-oxazol-5-yl]-N-[4-(diethoxyphosphorylmethyl)phenyl]propanamide is sourced from PubChem (CID 86760440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).