6-chloro-3H-1,3-benzoxazol-2-one;2-chloro-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;6-chloro-3-[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one

C40H39Cl5N6O8 — CID 158080542

IUPAC6-chloro-3H-1,3-benzoxazol-2-one;2-chloro-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;6-chloro-3-[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
SMILESCOc1cc(N2CCN(C(=O)CCl)CC2)ccc1Cl.COc1cc(N2CCN(C(=O)Cn3c(=O)oc4cc(Cl)ccc43)CC2)ccc1Cl.O=c1[nH]c2ccc(Cl)cc2o1
InChIInChI=1S/C20H19Cl2N3O4.C13H16Cl2N2O2.C7H4ClNO2/c1-28-17-11-14(3-4-15(17)22)23-6-8-24(9-7-23)19(26)12-25-16-5-2-13(21)10-18(16)29-20(25)27;1-19-12-8-10(2-3-11(12)15)16-4-6-17(7-5-16)13(18)9-14;8-4-1-2-5-6(3-4)11-7(10)9-5/h2-5,10-11H,6-9,12H2,1H3;2-3,8H,4-7,9H2,1H3;1-3H,(H,9,10)
InChIKeyFMXAXEPHGYFQIH-UHFFFAOYSA-N
MW909.05 g/mol
LogP7.27
Rot. Bonds7

About 6-chloro-3H-1,3-benzoxazol-2-one;2-chloro-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;6-chloro-3-[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one

6-chloro-3H-1,3-benzoxazol-2-one;2-chloro-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;6-chloro-3-[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one (PubChem CID 158080542) has the molecular formula C40H39Cl5N6O8 and a molecular weight of 909.05 g/mol. Its IUPAC name is 6-chloro-3H-1,3-benzoxazol-2-one;2-chloro-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;6-chloro-3-[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-chloro-3H-1,3-benzoxazol-2-one;2-chloro-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;6-chloro-3-[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
PubChem CID158080542
Molecular FormulaC40H39Cl5N6O8
Molecular Weight909.05 g/mol
Exact Mass906.13
IUPAC Name6-chloro-3H-1,3-benzoxazol-2-one;2-chloro-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;6-chloro-3-[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
SMILESCOc1cc(N2CCN(C(=O)CCl)CC2)ccc1Cl.COc1cc(N2CCN(C(=O)Cn3c(=O)oc4cc(Cl)ccc43)CC2)ccc1Cl.O=c1[nH]c2ccc(Cl)cc2o1
InChIInChI=1S/C20H19Cl2N3O4.C13H16Cl2N2O2.C7H4ClNO2/c1-28-17-11-14(3-4-15(17)22)23-6-8-24(9-7-23)19(26)12-25-16-5-2-13(21)10-18(16)29-20(25)27;1-19-12-8-10(2-3-11(12)15)16-4-6-17(7-5-16)13(18)9-14;8-4-1-2-5-6(3-4)11-7(10)9-5/h2-5,10-11H,6-9,12H2,1H3;2-3,8H,4-7,9H2,1H3;1-3H,(H,9,10)
InChIKeyFMXAXEPHGYFQIH-UHFFFAOYSA-N
XLogP7.27
TPSA146.70 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500909.05
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 6-chloro-3H-1,3-benzoxazol-2-one;2-chloro-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;6-chloro-3-[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one with MolForge

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Related Compounds

3-[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-6-hydroxy-1,3-benzoxazol-2-one
CID 58834349
2-chloro-1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]ethanone;6-chloro-3-[2-[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;6-chloro-3H-[1,3]oxazolo[4,5-b]pyridin-2-one;methane;3H-[1,3]oxazolo[4,5-b]pyridin-2-one
CID 158879336
2-chloro-1-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]ethanone
CID 134069379
2-chloro-1-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]ethanone
CID 4740944
2-amino-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone
CID 143061887
1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(6-methylpyrazolo[4,5-b]pyridin-1-yl)ethanone
CID 142790163
6-[4-[2-(4-methylphenoxy)acetyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one
CID 110361367
5-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one
CID 110361243
2-chloro-1-[4-(4-chloro-3-ethylphenyl)piperazin-1-yl]ethanone
CID 91465258
N-(3-chlorophenyl)-4-(2-oxo-3H-1,3-benzoxazol-6-yl)piperazine-1-carboxamide
CID 110361358
2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[3-(2-methoxyphenyl)propyl]acetamide
CID 46963246
2-chloro-1-[4-(3,4,5-trimethoxyphenyl)piperazin-1-yl]ethanone
CID 4670659

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3H-1,3-benzoxazol-2-one;2-chloro-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;6-chloro-3-[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one?
The IUPAC name of 6-chloro-3H-1,3-benzoxazol-2-one;2-chloro-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;6-chloro-3-[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one (CID 158080542) is 6-chloro-3H-1,3-benzoxazol-2-one;2-chloro-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;6-chloro-3-[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-chloro-3H-1,3-benzoxazol-2-one;2-chloro-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;6-chloro-3-[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 6-chloro-3H-1,3-benzoxazol-2-one;2-chloro-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;6-chloro-3-[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one is COc1cc(N2CCN(C(=O)CCl)CC2)ccc1Cl.COc1cc(N2CCN(C(=O)Cn3c(=O)oc4cc(Cl)ccc43)CC2)ccc1Cl.O=c1[nH]c2ccc(Cl)cc2o1.
What is the InChIKey of 6-chloro-3H-1,3-benzoxazol-2-one;2-chloro-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;6-chloro-3-[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one?
The InChIKey is FMXAXEPHGYFQIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N3O4.C13H16Cl2N2O2.C7H4ClNO2/c1-28-17-11-14(3-4-15(17)22)23-6-8-24(9-7-23)19(26)12-25-16-5-2-13(21)10-18(16)29-20(25)27;1-19-12-8-10(2-3-11(12)15)16-4-6-17(7-5-16)13(18)9-14;8-4-1-2-5-6(3-4)11-7(10)9-5/h2-5,10-11H,6-9,12H2,1H3;2-3,8H,4-7,9H2,1H3;1-3H,(H,9,10).
What are the key properties of 6-chloro-3H-1,3-benzoxazol-2-one;2-chloro-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;6-chloro-3-[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one?
6-chloro-3H-1,3-benzoxazol-2-one;2-chloro-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;6-chloro-3-[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one has a molecular weight of 909.05 g/mol, XLogP of 7.27, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3H-1,3-benzoxazol-2-one;2-chloro-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;6-chloro-3-[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 158080542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).