3-(4-phenoxyphenyl)-N-(2,4,6-trichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

C22H15Cl3N2O3 — CID 46218216

IUPAC3-(4-phenoxyphenyl)-N-(2,4,6-trichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESO=C(Nc1c(Cl)cc(Cl)cc1Cl)C1CC(c2ccc(Oc3ccccc3)cc2)=NO1
InChIInChI=1S/C22H15Cl3N2O3/c23-14-10-17(24)21(18(25)11-14)26-22(28)20-12-19(27-30-20)13-6-8-16(9-7-13)29-15-4-2-1-3-5-15/h1-11,20H,12H2,(H,26,28)
InChIKeyLUDSFTHKYKNMMY-UHFFFAOYSA-N
MW461.73 g/mol
LogP6.57
Rot. Bonds5

About 3-(4-phenoxyphenyl)-N-(2,4,6-trichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

3-(4-phenoxyphenyl)-N-(2,4,6-trichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 46218216) has the molecular formula C22H15Cl3N2O3 and a molecular weight of 461.73 g/mol. Its IUPAC name is 3-(4-phenoxyphenyl)-N-(2,4,6-trichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name3-(4-phenoxyphenyl)-N-(2,4,6-trichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID46218216
Molecular FormulaC22H15Cl3N2O3
Molecular Weight461.73 g/mol
Exact Mass460.01
IUPAC Name3-(4-phenoxyphenyl)-N-(2,4,6-trichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESO=C(Nc1c(Cl)cc(Cl)cc1Cl)C1CC(c2ccc(Oc3ccccc3)cc2)=NO1
InChIInChI=1S/C22H15Cl3N2O3/c23-14-10-17(24)21(18(25)11-14)26-22(28)20-12-19(27-30-20)13-6-8-16(9-7-13)29-15-4-2-1-3-5-15/h1-11,20H,12H2,(H,26,28)
InChIKeyLUDSFTHKYKNMMY-UHFFFAOYSA-N
XLogP6.57
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.73
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-chloro-4-fluorophenyl)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19491428
methyl 2-chloro-5-[(3-phenyl-4,5-dihydro-1,2-oxazole-5-carbonyl)amino]benzoate
CID 55670977
N-(2,3-dichlorophenyl)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19491456
3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazole-5-carbohydrazide
CID 14998678
N-[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19491701
(5R)-3-(4-chlorophenyl)-N-(5-methyl-1,2-oxazol-3-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 7260064
(5R)-3-(3,4-dichlorophenyl)-N-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 7085447
N-(5-chloro-2-pyridinyl)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19491412
(5R)-3-(4-fluorophenyl)-N-(4-phenylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 29095185
3-(4-chlorophenyl)-N-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 3158099
(5S)-3-(4-methoxyphenyl)-N-(4-methylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 40503549
N-[bis(4-methoxyphenyl)methyl]-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 55675627

Frequently Asked Questions

What is the IUPAC name of 3-(4-phenoxyphenyl)-N-(2,4,6-trichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of 3-(4-phenoxyphenyl)-N-(2,4,6-trichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 46218216) is 3-(4-phenoxyphenyl)-N-(2,4,6-trichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for 3-(4-phenoxyphenyl)-N-(2,4,6-trichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for 3-(4-phenoxyphenyl)-N-(2,4,6-trichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is O=C(Nc1c(Cl)cc(Cl)cc1Cl)C1CC(c2ccc(Oc3ccccc3)cc2)=NO1.
What is the InChIKey of 3-(4-phenoxyphenyl)-N-(2,4,6-trichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is LUDSFTHKYKNMMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl3N2O3/c23-14-10-17(24)21(18(25)11-14)26-22(28)20-12-19(27-30-20)13-6-8-16(9-7-13)29-15-4-2-1-3-5-15/h1-11,20H,12H2,(H,26,28).
What are the key properties of 3-(4-phenoxyphenyl)-N-(2,4,6-trichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
3-(4-phenoxyphenyl)-N-(2,4,6-trichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 461.73 g/mol, XLogP of 6.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-phenoxyphenyl)-N-(2,4,6-trichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 46218216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).