3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(6-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-one

C20H18ClN3O4 — CID 122143073

IUPAC3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(6-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-one
SMILESCOc1ccc2c(c1)N(C(=O)CCc1nc(-c3ccc(Cl)cc3)no1)CCO2
InChIInChI=1S/C20H18ClN3O4/c1-26-15-6-7-17-16(12-15)24(10-11-27-17)19(25)9-8-18-22-20(23-28-18)13-2-4-14(21)5-3-13/h2-7,12H,8-11H2,1H3
InChIKeyBBXQQKSCHRBREF-UHFFFAOYSA-N
MW399.83 g/mol
LogP3.76
Rot. Bonds5

About 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(6-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-one

3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(6-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-one (PubChem CID 122143073) has the molecular formula C20H18ClN3O4 and a molecular weight of 399.83 g/mol. Its IUPAC name is 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(6-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-one.

Molecular Properties

Compound Name3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(6-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-one
PubChem CID122143073
Molecular FormulaC20H18ClN3O4
Molecular Weight399.83 g/mol
Exact Mass399.10
IUPAC Name3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(6-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-one
SMILESCOc1ccc2c(c1)N(C(=O)CCc1nc(-c3ccc(Cl)cc3)no1)CCO2
InChIInChI=1S/C20H18ClN3O4/c1-26-15-6-7-17-16(12-15)24(10-11-27-17)19(25)9-8-18-22-20(23-28-18)13-2-4-14(21)5-3-13/h2-7,12H,8-11H2,1H3
InChIKeyBBXQQKSCHRBREF-UHFFFAOYSA-N
XLogP3.76
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.83
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4-chlorophenyl) 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 24592474
1-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 55660608
1-(6-acetyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-(4-methoxyphenyl)propan-1-one
CID 110737770
N-(4-chlorophenyl)-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 3422358
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]propanamide
CID 33081665
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 3239217
1-(azepan-1-yl)-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 9036823
3-[1-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]piperidin-4-yl]-1,3-oxazolidin-2-one
CID 5154956
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(3,5-dimethylpiperidin-1-yl)propan-1-one
CID 51218802
N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 16597590
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(3-methylpiperidin-1-yl)propan-1-one
CID 3593646
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one
CID 78835844

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(6-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-one?
The IUPAC name of 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(6-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-one (CID 122143073) is 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(6-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-one.
What is the SMILES notation for 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(6-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-one?
The canonical SMILES for 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(6-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-one is COc1ccc2c(c1)N(C(=O)CCc1nc(-c3ccc(Cl)cc3)no1)CCO2.
What is the InChIKey of 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(6-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-one?
The InChIKey is BBXQQKSCHRBREF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O4/c1-26-15-6-7-17-16(12-15)24(10-11-27-17)19(25)9-8-18-22-20(23-28-18)13-2-4-14(21)5-3-13/h2-7,12H,8-11H2,1H3.
What are the key properties of 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(6-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-one?
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(6-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-one has a molecular weight of 399.83 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(6-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-one is sourced from PubChem (CID 122143073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).