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

C23H25ClFN2O5P — CID 87889750

IUPAC3-[5-(4-chloro-3-fluorophenyl)-1,2-oxazol-4-yl]-N-[4-(diethoxyphosphorylmethyl)phenyl]propanamide
SMILESCCOP(=O)(Cc1ccc(NC(=O)CCc2cnoc2-c2ccc(Cl)c(F)c2)cc1)OCC
InChIInChI=1S/C23H25ClFN2O5P/c1-3-30-33(29,31-4-2)15-16-5-9-19(10-6-16)27-22(28)12-8-18-14-26-32-23(18)17-7-11-20(24)21(25)13-17/h5-7,9-11,13-14H,3-4,8,12,15H2,1-2H3,(H,27,28)
InChIKeyFVYKUNQSNFAURB-UHFFFAOYSA-N
MW494.89 g/mol
LogP6.47
Rot. Bonds11

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

3-[5-(4-chloro-3-fluorophenyl)-1,2-oxazol-4-yl]-N-[4-(diethoxyphosphorylmethyl)phenyl]propanamide (PubChem CID 87889750) has the molecular formula C23H25ClFN2O5P and a molecular weight of 494.89 g/mol. Its IUPAC name is 3-[5-(4-chloro-3-fluorophenyl)-1,2-oxazol-4-yl]-N-[4-(diethoxyphosphorylmethyl)phenyl]propanamide.

Molecular Properties

Compound Name3-[5-(4-chloro-3-fluorophenyl)-1,2-oxazol-4-yl]-N-[4-(diethoxyphosphorylmethyl)phenyl]propanamide
PubChem CID87889750
Molecular FormulaC23H25ClFN2O5P
Molecular Weight494.89 g/mol
Exact Mass494.12
IUPAC Name3-[5-(4-chloro-3-fluorophenyl)-1,2-oxazol-4-yl]-N-[4-(diethoxyphosphorylmethyl)phenyl]propanamide
SMILESCCOP(=O)(Cc1ccc(NC(=O)CCc2cnoc2-c2ccc(Cl)c(F)c2)cc1)OCC
InChIInChI=1S/C23H25ClFN2O5P/c1-3-30-33(29,31-4-2)15-16-5-9-19(10-6-16)27-22(28)12-8-18-14-26-32-23(18)17-7-11-20(24)21(25)13-17/h5-7,9-11,13-14H,3-4,8,12,15H2,1-2H3,(H,27,28)
InChIKeyFVYKUNQSNFAURB-UHFFFAOYSA-N
XLogP6.47
TPSA90.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.89
LogP ≤ 56.47
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

N-[4-(diethoxyphosphorylmethyl)phenyl]-3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]propanamide
CID 10276319
N-[4-(diethoxyphosphorylmethyl)phenyl]-3-[5-(2,4-difluorophenyl)-1,2-oxazol-4-yl]propanamide
CID 87889597
N-[4-(diethoxyphosphorylmethyl)phenyl]-3-[5-(4-methylsulfonylphenyl)-1,2-oxazol-4-yl]propanamide
CID 87890022
N-[4-(diethoxyphosphorylmethyl)phenyl]-3-[5-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]propanamide
CID 87890103
N-[4-(2-diethoxyphosphorylethyl)phenyl]-3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]propanamide
CID 22221166
N-[4-(diethoxyphosphorylmethyl)phenyl]-4-(5-phenyl-1,2-oxazol-4-yl)butanamide
CID 22221010
N-[4-(dimethoxyphosphorylmethyl)phenyl]-3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]propanamide
CID 87889547
N-[4-(dimethoxyphosphorylmethyl)phenyl]-3-[5-(4-methylphenyl)-1,2-oxazol-4-yl]propanamide
CID 87889954
N-[4-(dimethoxyphosphorylmethyl)phenyl]-4-(5-phenyl-1,2-oxazol-4-yl)butanamide
CID 87889786
N-[4-(diethoxyphosphorylmethyl)phenyl]-3-(3-methyl-5-phenyl-1,2-oxazol-4-yl)propanamide
CID 86591382
3-[4-(4-chlorophenyl)-2-imidazol-1-yl-1,3-oxazol-5-yl]-N-[4-(diethoxyphosphorylmethyl)phenyl]propanamide
CID 86760440
3-[2-(benzylamino)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[4-(diethoxyphosphorylmethyl)phenyl]propanamide
CID 87796915

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-chloro-3-fluorophenyl)-1,2-oxazol-4-yl]-N-[4-(diethoxyphosphorylmethyl)phenyl]propanamide?
The IUPAC name of 3-[5-(4-chloro-3-fluorophenyl)-1,2-oxazol-4-yl]-N-[4-(diethoxyphosphorylmethyl)phenyl]propanamide (CID 87889750) is 3-[5-(4-chloro-3-fluorophenyl)-1,2-oxazol-4-yl]-N-[4-(diethoxyphosphorylmethyl)phenyl]propanamide.
What is the SMILES notation for 3-[5-(4-chloro-3-fluorophenyl)-1,2-oxazol-4-yl]-N-[4-(diethoxyphosphorylmethyl)phenyl]propanamide?
The canonical SMILES for 3-[5-(4-chloro-3-fluorophenyl)-1,2-oxazol-4-yl]-N-[4-(diethoxyphosphorylmethyl)phenyl]propanamide is CCOP(=O)(Cc1ccc(NC(=O)CCc2cnoc2-c2ccc(Cl)c(F)c2)cc1)OCC.
What is the InChIKey of 3-[5-(4-chloro-3-fluorophenyl)-1,2-oxazol-4-yl]-N-[4-(diethoxyphosphorylmethyl)phenyl]propanamide?
The InChIKey is FVYKUNQSNFAURB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClFN2O5P/c1-3-30-33(29,31-4-2)15-16-5-9-19(10-6-16)27-22(28)12-8-18-14-26-32-23(18)17-7-11-20(24)21(25)13-17/h5-7,9-11,13-14H,3-4,8,12,15H2,1-2H3,(H,27,28).
What are the key properties of 3-[5-(4-chloro-3-fluorophenyl)-1,2-oxazol-4-yl]-N-[4-(diethoxyphosphorylmethyl)phenyl]propanamide?
3-[5-(4-chloro-3-fluorophenyl)-1,2-oxazol-4-yl]-N-[4-(diethoxyphosphorylmethyl)phenyl]propanamide has a molecular weight of 494.89 g/mol, XLogP of 6.47, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-chloro-3-fluorophenyl)-1,2-oxazol-4-yl]-N-[4-(diethoxyphosphorylmethyl)phenyl]propanamide is sourced from PubChem (CID 87889750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).