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

C25H20ClN3O4 — CID 162647474

IUPAC5-chloro-3-[2-[3-(3-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
SMILESCOc1cccc(C2CC(c3ccccc3)=NN2C(=O)Cn2c(=O)oc3ccc(Cl)cc32)c1
InChIInChI=1S/C25H20ClN3O4/c1-32-19-9-5-8-17(12-19)21-14-20(16-6-3-2-4-7-16)27-29(21)24(30)15-28-22-13-18(26)10-11-23(22)33-25(28)31/h2-13,21H,14-15H2,1H3
InChIKeyXFQLNTFSFMCCLG-UHFFFAOYSA-N
MW461.91 g/mol
LogP4.63
Rot. Bonds5

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

5-chloro-3-[2-[3-(3-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-benzoxazol-2-one (PubChem CID 162647474) has the molecular formula C25H20ClN3O4 and a molecular weight of 461.91 g/mol. Its IUPAC name is 5-chloro-3-[2-[3-(3-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-chloro-3-[2-[3-(3-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
PubChem CID162647474
Molecular FormulaC25H20ClN3O4
Molecular Weight461.91 g/mol
Exact Mass461.11
IUPAC Name5-chloro-3-[2-[3-(3-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
SMILESCOc1cccc(C2CC(c3ccccc3)=NN2C(=O)Cn2c(=O)oc3ccc(Cl)cc32)c1
InChIInChI=1S/C25H20ClN3O4/c1-32-19-9-5-8-17(12-19)21-14-20(16-6-3-2-4-7-16)27-29(21)24(30)15-28-22-13-18(26)10-11-23(22)33-25(28)31/h2-13,21H,14-15H2,1H3
InChIKeyXFQLNTFSFMCCLG-UHFFFAOYSA-N
XLogP4.63
TPSA77.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.91
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-chlorophenyl)-N-methyl-2-(2-oxo-5-phenyl-1,3-benzoxazol-3-yl)acetamide
CID 70697416
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-chlorophenyl)-1-(2-methoxyphenyl)prop-2-enylidene]amino]acetamide
CID 162659289
2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(E)-[(E)-3-(2-methoxyphenyl)-1-phenylprop-2-enylidene]amino]acetamide
CID 162667149
5-Chloro-3-[2-oxo-2-[3-phenyl-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]-1,3-benzoxazol-2-one
CID 44448947
5-Chloro-3-[2-[3-(2-chlorophenyl)-5-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
CID 162644577
3-[2-[3-(3-Methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
CID 162644951
3-[2-[3-(2,3-Dimethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
CID 162645395
3-[2-[5-(4-Methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
CID 162646764
3-[2-[3-(3-Methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-methyl-1,3-benzoxazol-2-one
CID 162646992

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[2-[3-(3-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-benzoxazol-2-one?
The IUPAC name of 5-chloro-3-[2-[3-(3-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-benzoxazol-2-one (CID 162647474) is 5-chloro-3-[2-[3-(3-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-chloro-3-[2-[3-(3-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 5-chloro-3-[2-[3-(3-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-benzoxazol-2-one is COc1cccc(C2CC(c3ccccc3)=NN2C(=O)Cn2c(=O)oc3ccc(Cl)cc32)c1.
What is the InChIKey of 5-chloro-3-[2-[3-(3-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-benzoxazol-2-one?
The InChIKey is XFQLNTFSFMCCLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN3O4/c1-32-19-9-5-8-17(12-19)21-14-20(16-6-3-2-4-7-16)27-29(21)24(30)15-28-22-13-18(26)10-11-23(22)33-25(28)31/h2-13,21H,14-15H2,1H3.
What are the key properties of 5-chloro-3-[2-[3-(3-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-benzoxazol-2-one?
5-chloro-3-[2-[3-(3-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-benzoxazol-2-one has a molecular weight of 461.91 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[2-[3-(3-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 162647474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).