3-[2-[5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-methyl-1,3-benzoxazol-2-one

C26H23N3O4 — CID 162648340

IUPAC3-[2-[5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-methyl-1,3-benzoxazol-2-one
SMILESCOc1ccc(C2=NN(C(=O)Cn3c(=O)oc4ccc(C)cc43)C(c3ccccc3)C2)cc1
InChIInChI=1S/C26H23N3O4/c1-17-8-13-24-23(14-17)28(26(31)33-24)16-25(30)29-22(19-6-4-3-5-7-19)15-21(27-29)18-9-11-20(32-2)12-10-18/h3-14,22H,15-16H2,1-2H3
InChIKeyQKARHTGLEKKNGB-UHFFFAOYSA-N
MW441.49 g/mol
LogP4.29
Rot. Bonds5

About 3-[2-[5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-methyl-1,3-benzoxazol-2-one

3-[2-[5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-methyl-1,3-benzoxazol-2-one (PubChem CID 162648340) has the molecular formula C26H23N3O4 and a molecular weight of 441.49 g/mol. Its IUPAC name is 3-[2-[5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[2-[5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-methyl-1,3-benzoxazol-2-one
PubChem CID162648340
Molecular FormulaC26H23N3O4
Molecular Weight441.49 g/mol
Exact Mass441.17
IUPAC Name3-[2-[5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-methyl-1,3-benzoxazol-2-one
SMILESCOc1ccc(C2=NN(C(=O)Cn3c(=O)oc4ccc(C)cc43)C(c3ccccc3)C2)cc1
InChIInChI=1S/C26H23N3O4/c1-17-8-13-24-23(14-17)28(26(31)33-24)16-25(30)29-22(19-6-4-3-5-7-19)15-21(27-29)18-9-11-20(32-2)12-10-18/h3-14,22H,15-16H2,1-2H3
InChIKeyQKARHTGLEKKNGB-UHFFFAOYSA-N
XLogP4.29
TPSA77.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-methyl-2-[2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-benzoxazol-3-yl]-N-phenylacetamide
CID 70682775
2-[5-(3-methoxyphenyl)-2-oxo-1,3-benzoxazol-3-yl]-N-methyl-N-phenylacetamide
CID 70689088
3-[2-(Methylphenylamino)-2-oxoethyl]-5-[4-(trifluoromethoxy)phenyl]benzoxazole-2(3H)-one
CID 70693298
N-(3-methoxyphenyl)-N-methyl-2-(2-oxo-5-phenyl-1,3-benzoxazol-3-yl)acetamide
CID 70695396
2-[5-(4-methoxyphenyl)-2-oxo-1,3-benzoxazol-3-yl]-N-methyl-N-phenylacetamide
CID 70695397
N-methyl-2-[2-oxo-5-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-3-yl]-N-phenylacetamide
CID 70697418
3-[2-[3-(2-Chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
CID 162649991
N-[(E)-[(E)-3-(2-chlorophenyl)-1-(4-methoxyphenyl)prop-2-enylidene]amino]-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 162657072
N-[(E)-[(E)-3-(3-methoxyphenyl)-1-phenylprop-2-enylidene]amino]-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 162659179
2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(E)-[(E)-3-(2-methoxyphenyl)-1-phenylprop-2-enylidene]amino]acetamide
CID 162667149
N-[(E)-[(E)-1,3-diphenylprop-2-enylidene]amino]-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 162668149
2-(2-oxo-5-phenyl-1,3-benzoxazol-3-yl)-N,N-dipropylacetamide
CID 11198965

Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 3-[2-[5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-methyl-1,3-benzoxazol-2-one (CID 162648340) is 3-[2-[5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[2-[5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[2-[5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-methyl-1,3-benzoxazol-2-one is COc1ccc(C2=NN(C(=O)Cn3c(=O)oc4ccc(C)cc43)C(c3ccccc3)C2)cc1.
What is the InChIKey of 3-[2-[5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-methyl-1,3-benzoxazol-2-one?
The InChIKey is QKARHTGLEKKNGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O4/c1-17-8-13-24-23(14-17)28(26(31)33-24)16-25(30)29-22(19-6-4-3-5-7-19)15-21(27-29)18-9-11-20(32-2)12-10-18/h3-14,22H,15-16H2,1-2H3.
What are the key properties of 3-[2-[5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-methyl-1,3-benzoxazol-2-one?
3-[2-[5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-methyl-1,3-benzoxazol-2-one has a molecular weight of 441.49 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 162648340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).