6-(6-chloro-2-ethyl-1,3-benzoxazol-4-yl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3,3-dimethyl-6-oxohexanamide;6-(5-chloro-2-methoxyphenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-hydroxy-3,3-dimethyl-6-oxohexanamide;4,4-dimethyl-3-phenylmethoxypyrrolidin-2-one;ethyl 6-(5-chloro-2-methoxyphenyl)-2-hydroxy-3,3-dimethyl-6-oxohexanoate

C84H101Cl3N8O16 — CID 158935941

IUPAC6-(6-chloro-2-ethyl-1,3-benzoxazol-4-yl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3,3-dimethyl-6-oxohexanamide;6-(5-chloro-2-methoxyphenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-hydroxy-3,3-dimethyl-6-oxohexanamide;4,4-dimethyl-3-phenylmethoxypyrrolidin-2-one;ethyl 6-(5-chloro-2-methoxyphenyl)-2-hydroxy-3,3-dimethyl-6-oxohexanoate
SMILESCC1(C)CNC(=O)C1OCc1ccccc1.CCOC(=O)C(O)C(C)(C)CCC(=O)c1cc(Cl)ccc1OC.CCc1nc2c(C(=O)CCC(C)(C)CC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc(Cl)cc2o1.COc1ccc(Cl)cc1C(=O)CCC(C)(C)C(O)C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C28H31ClN4O4.C26H30ClN3O5.C17H23ClO5.C13H17NO2/c1-6-24-31-26-20(14-18(29)15-22(26)37-24)21(34)12-13-28(3,4)16-23(35)30-25-17(2)32(5)33(27(25)36)19-10-8-7-9-11-19;1-16-22(25(34)30(29(16)4)18-9-7-6-8-10-18)28-24(33)23(32)26(2,3)14-13-20(31)19-15-17(27)11-12-21(19)35-5;1-5-23-16(21)15(20)17(2,3)9-8-13(19)12-10-11(18)6-7-14(12)22-4;1-13(2)9-14-12(15)11(13)16-8-10-6-4-3-5-7-10/h7-11,14-15H,6,12-13,16H2,1-5H3,(H,30,35);6-12,15,23,32H,13-14H2,1-5H3,(H,28,33);6-7,10,15,20H,5,8-9H2,1-4H3;3-7,11H,8-9H2,1-2H3,(H,14,15)
InChIKeyJJQMONOXTPMQFR-UHFFFAOYSA-N
MW1585.13 g/mol
LogP14.98
Rot. Bonds29

About 6-(6-chloro-2-ethyl-1,3-benzoxazol-4-yl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3,3-dimethyl-6-oxohexanamide;6-(5-chloro-2-methoxyphenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-hydroxy-3,3-dimethyl-6-oxohexanamide;4,4-dimethyl-3-phenylmethoxypyrrolidin-2-one;ethyl 6-(5-chloro-2-methoxyphenyl)-2-hydroxy-3,3-dimethyl-6-oxohexanoate

6-(6-chloro-2-ethyl-1,3-benzoxazol-4-yl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3,3-dimethyl-6-oxohexanamide;6-(5-chloro-2-methoxyphenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-hydroxy-3,3-dimethyl-6-oxohexanamide;4,4-dimethyl-3-phenylmethoxypyrrolidin-2-one;ethyl 6-(5-chloro-2-methoxyphenyl)-2-hydroxy-3,3-dimethyl-6-oxohexanoate (PubChem CID 158935941) has the molecular formula C84H101Cl3N8O16 and a molecular weight of 1585.13 g/mol. Its IUPAC name is 6-(6-chloro-2-ethyl-1,3-benzoxazol-4-yl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3,3-dimethyl-6-oxohexanamide;6-(5-chloro-2-methoxyphenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-hydroxy-3,3-dimethyl-6-oxohexanamide;4,4-dimethyl-3-phenylmethoxypyrrolidin-2-one;ethyl 6-(5-chloro-2-methoxyphenyl)-2-hydroxy-3,3-dimethyl-6-oxohexanoate.

Molecular Properties

Compound Name6-(6-chloro-2-ethyl-1,3-benzoxazol-4-yl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3,3-dimethyl-6-oxohexanamide;6-(5-chloro-2-methoxyphenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-hydroxy-3,3-dimethyl-6-oxohexanamide;4,4-dimethyl-3-phenylmethoxypyrrolidin-2-one;ethyl 6-(5-chloro-2-methoxyphenyl)-2-hydroxy-3,3-dimethyl-6-oxohexanoate
PubChem CID158935941
Molecular FormulaC84H101Cl3N8O16
Molecular Weight1585.13 g/mol
Exact Mass1582.64
IUPAC Name6-(6-chloro-2-ethyl-1,3-benzoxazol-4-yl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3,3-dimethyl-6-oxohexanamide;6-(5-chloro-2-methoxyphenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-hydroxy-3,3-dimethyl-6-oxohexanamide;4,4-dimethyl-3-phenylmethoxypyrrolidin-2-one;ethyl 6-(5-chloro-2-methoxyphenyl)-2-hydroxy-3,3-dimethyl-6-oxohexanoate
SMILESCC1(C)CNC(=O)C1OCc1ccccc1.CCOC(=O)C(O)C(C)(C)CCC(=O)c1cc(Cl)ccc1OC.CCc1nc2c(C(=O)CCC(C)(C)CC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc(Cl)cc2o1.COc1ccc(Cl)cc1C(=O)CCC(C)(C)C(O)C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C28H31ClN4O4.C26H30ClN3O5.C17H23ClO5.C13H17NO2/c1-6-24-31-26-20(14-18(29)15-22(26)37-24)21(34)12-13-28(3,4)16-23(35)30-25-17(2)32(5)33(27(25)36)19-10-8-7-9-11-19;1-16-22(25(34)30(29(16)4)18-9-7-6-8-10-18)28-24(33)23(32)26(2,3)14-13-20(31)19-15-17(27)11-12-21(19)35-5;1-5-23-16(21)15(20)17(2,3)9-8-13(19)12-10-11(18)6-7-14(12)22-4;1-13(2)9-14-12(15)11(13)16-8-10-6-4-3-5-7-10/h7-11,14-15H,6,12-13,16H2,1-5H3,(H,30,35);6-12,15,23,32H,13-14H2,1-5H3,(H,28,33);6-7,10,15,20H,5,8-9H2,1-4H3;3-7,11H,8-9H2,1-2H3,(H,14,15)
InChIKeyJJQMONOXTPMQFR-UHFFFAOYSA-N
XLogP14.98
TPSA312.85 Ų
H-Bond Donors5
H-Bond Acceptors21
Rotatable Bonds29
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001585.13
LogP ≤ 514.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1021

Analyze 6-(6-chloro-2-ethyl-1,3-benzoxazol-4-yl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3,3-dimethyl-6-oxohexanamide;6-(5-chloro-2-methoxyphenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-hydroxy-3,3-dimethyl-6-oxohexanamide;4,4-dimethyl-3-phenylmethoxypyrrolidin-2-one;ethyl 6-(5-chloro-2-methoxyphenyl)-2-hydroxy-3,3-dimethyl-6-oxohexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(6-chloro-2-ethyl-1,3-benzoxazol-4-yl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3,3-dimethyl-6-oxohexanamide;6-(5-chloro-2-methoxyphenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-hydroxy-3,3-dimethyl-6-oxohexanamide;4,4-dimethyl-3-phenylmethoxypyrrolidin-2-one;ethyl 6-(5-chloro-2-methoxyphenyl)-2-hydroxy-3,3-dimethyl-6-oxohexanoate?
The IUPAC name of 6-(6-chloro-2-ethyl-1,3-benzoxazol-4-yl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3,3-dimethyl-6-oxohexanamide;6-(5-chloro-2-methoxyphenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-hydroxy-3,3-dimethyl-6-oxohexanamide;4,4-dimethyl-3-phenylmethoxypyrrolidin-2-one;ethyl 6-(5-chloro-2-methoxyphenyl)-2-hydroxy-3,3-dimethyl-6-oxohexanoate (CID 158935941) is 6-(6-chloro-2-ethyl-1,3-benzoxazol-4-yl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3,3-dimethyl-6-oxohexanamide;6-(5-chloro-2-methoxyphenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-hydroxy-3,3-dimethyl-6-oxohexanamide;4,4-dimethyl-3-phenylmethoxypyrrolidin-2-one;ethyl 6-(5-chloro-2-methoxyphenyl)-2-hydroxy-3,3-dimethyl-6-oxohexanoate.
What is the SMILES notation for 6-(6-chloro-2-ethyl-1,3-benzoxazol-4-yl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3,3-dimethyl-6-oxohexanamide;6-(5-chloro-2-methoxyphenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-hydroxy-3,3-dimethyl-6-oxohexanamide;4,4-dimethyl-3-phenylmethoxypyrrolidin-2-one;ethyl 6-(5-chloro-2-methoxyphenyl)-2-hydroxy-3,3-dimethyl-6-oxohexanoate?
The canonical SMILES for 6-(6-chloro-2-ethyl-1,3-benzoxazol-4-yl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3,3-dimethyl-6-oxohexanamide;6-(5-chloro-2-methoxyphenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-hydroxy-3,3-dimethyl-6-oxohexanamide;4,4-dimethyl-3-phenylmethoxypyrrolidin-2-one;ethyl 6-(5-chloro-2-methoxyphenyl)-2-hydroxy-3,3-dimethyl-6-oxohexanoate is CC1(C)CNC(=O)C1OCc1ccccc1.CCOC(=O)C(O)C(C)(C)CCC(=O)c1cc(Cl)ccc1OC.CCc1nc2c(C(=O)CCC(C)(C)CC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc(Cl)cc2o1.COc1ccc(Cl)cc1C(=O)CCC(C)(C)C(O)C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O.
What is the InChIKey of 6-(6-chloro-2-ethyl-1,3-benzoxazol-4-yl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3,3-dimethyl-6-oxohexanamide;6-(5-chloro-2-methoxyphenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-hydroxy-3,3-dimethyl-6-oxohexanamide;4,4-dimethyl-3-phenylmethoxypyrrolidin-2-one;ethyl 6-(5-chloro-2-methoxyphenyl)-2-hydroxy-3,3-dimethyl-6-oxohexanoate?
The InChIKey is JJQMONOXTPMQFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN4O4.C26H30ClN3O5.C17H23ClO5.C13H17NO2/c1-6-24-31-26-20(14-18(29)15-22(26)37-24)21(34)12-13-28(3,4)16-23(35)30-25-17(2)32(5)33(27(25)36)19-10-8-7-9-11-19;1-16-22(25(34)30(29(16)4)18-9-7-6-8-10-18)28-24(33)23(32)26(2,3)14-13-20(31)19-15-17(27)11-12-21(19)35-5;1-5-23-16(21)15(20)17(2,3)9-8-13(19)12-10-11(18)6-7-14(12)22-4;1-13(2)9-14-12(15)11(13)16-8-10-6-4-3-5-7-10/h7-11,14-15H,6,12-13,16H2,1-5H3,(H,30,35);6-12,15,23,32H,13-14H2,1-5H3,(H,28,33);6-7,10,15,20H,5,8-9H2,1-4H3;3-7,11H,8-9H2,1-2H3,(H,14,15).
What are the key properties of 6-(6-chloro-2-ethyl-1,3-benzoxazol-4-yl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3,3-dimethyl-6-oxohexanamide;6-(5-chloro-2-methoxyphenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-hydroxy-3,3-dimethyl-6-oxohexanamide;4,4-dimethyl-3-phenylmethoxypyrrolidin-2-one;ethyl 6-(5-chloro-2-methoxyphenyl)-2-hydroxy-3,3-dimethyl-6-oxohexanoate?
6-(6-chloro-2-ethyl-1,3-benzoxazol-4-yl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3,3-dimethyl-6-oxohexanamide;6-(5-chloro-2-methoxyphenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-hydroxy-3,3-dimethyl-6-oxohexanamide;4,4-dimethyl-3-phenylmethoxypyrrolidin-2-one;ethyl 6-(5-chloro-2-methoxyphenyl)-2-hydroxy-3,3-dimethyl-6-oxohexanoate has a molecular weight of 1585.13 g/mol, XLogP of 14.98, 29 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-chloro-2-ethyl-1,3-benzoxazol-4-yl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3,3-dimethyl-6-oxohexanamide;6-(5-chloro-2-methoxyphenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-hydroxy-3,3-dimethyl-6-oxohexanamide;4,4-dimethyl-3-phenylmethoxypyrrolidin-2-one;ethyl 6-(5-chloro-2-methoxyphenyl)-2-hydroxy-3,3-dimethyl-6-oxohexanoate is sourced from PubChem (CID 158935941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).