2-[2-chloro-4-methylsulfonyl-3-[(3-phenyl-1,2-oxazol-5-yl)methoxy]benzoyl]cyclohexane-1,3-dione

C24H20ClNO7S — CID 11375499

IUPAC2-[2-chloro-4-methylsulfonyl-3-[(3-phenyl-1,2-oxazol-5-yl)methoxy]benzoyl]cyclohexane-1,3-dione
SMILESCS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1OCc1cc(-c2ccccc2)no1
InChIInChI=1S/C24H20ClNO7S/c1-34(30,31)20-11-10-16(23(29)21-18(27)8-5-9-19(21)28)22(25)24(20)32-13-15-12-17(26-33-15)14-6-3-2-4-7-14/h2-4,6-7,10-12,21H,5,8-9,13H2,1H3
InChIKeyALTMGDCLSNYWQC-UHFFFAOYSA-N
MW501.94 g/mol
LogP4.10
Rot. Bonds7

About 2-[2-chloro-4-methylsulfonyl-3-[(3-phenyl-1,2-oxazol-5-yl)methoxy]benzoyl]cyclohexane-1,3-dione

2-[2-chloro-4-methylsulfonyl-3-[(3-phenyl-1,2-oxazol-5-yl)methoxy]benzoyl]cyclohexane-1,3-dione (PubChem CID 11375499) has the molecular formula C24H20ClNO7S and a molecular weight of 501.94 g/mol. Its IUPAC name is 2-[2-chloro-4-methylsulfonyl-3-[(3-phenyl-1,2-oxazol-5-yl)methoxy]benzoyl]cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[2-chloro-4-methylsulfonyl-3-[(3-phenyl-1,2-oxazol-5-yl)methoxy]benzoyl]cyclohexane-1,3-dione
PubChem CID11375499
Molecular FormulaC24H20ClNO7S
Molecular Weight501.94 g/mol
Exact Mass501.06
IUPAC Name2-[2-chloro-4-methylsulfonyl-3-[(3-phenyl-1,2-oxazol-5-yl)methoxy]benzoyl]cyclohexane-1,3-dione
SMILESCS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1OCc1cc(-c2ccccc2)no1
InChIInChI=1S/C24H20ClNO7S/c1-34(30,31)20-11-10-16(23(29)21-18(27)8-5-9-19(21)28)22(25)24(20)32-13-15-12-17(26-33-15)14-6-3-2-4-7-14/h2-4,6-7,10-12,21H,5,8-9,13H2,1H3
InChIKeyALTMGDCLSNYWQC-UHFFFAOYSA-N
XLogP4.10
TPSA120.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.94
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-methylsulfonyl-3-[(3-phenyl-1,2-oxazol-5-yl)methoxy]benzoyl]cyclohexane-1,3-dione?
The IUPAC name of 2-[2-chloro-4-methylsulfonyl-3-[(3-phenyl-1,2-oxazol-5-yl)methoxy]benzoyl]cyclohexane-1,3-dione (CID 11375499) is 2-[2-chloro-4-methylsulfonyl-3-[(3-phenyl-1,2-oxazol-5-yl)methoxy]benzoyl]cyclohexane-1,3-dione.
What is the SMILES notation for 2-[2-chloro-4-methylsulfonyl-3-[(3-phenyl-1,2-oxazol-5-yl)methoxy]benzoyl]cyclohexane-1,3-dione?
The canonical SMILES for 2-[2-chloro-4-methylsulfonyl-3-[(3-phenyl-1,2-oxazol-5-yl)methoxy]benzoyl]cyclohexane-1,3-dione is CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1OCc1cc(-c2ccccc2)no1.
What is the InChIKey of 2-[2-chloro-4-methylsulfonyl-3-[(3-phenyl-1,2-oxazol-5-yl)methoxy]benzoyl]cyclohexane-1,3-dione?
The InChIKey is ALTMGDCLSNYWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClNO7S/c1-34(30,31)20-11-10-16(23(29)21-18(27)8-5-9-19(21)28)22(25)24(20)32-13-15-12-17(26-33-15)14-6-3-2-4-7-14/h2-4,6-7,10-12,21H,5,8-9,13H2,1H3.
What are the key properties of 2-[2-chloro-4-methylsulfonyl-3-[(3-phenyl-1,2-oxazol-5-yl)methoxy]benzoyl]cyclohexane-1,3-dione?
2-[2-chloro-4-methylsulfonyl-3-[(3-phenyl-1,2-oxazol-5-yl)methoxy]benzoyl]cyclohexane-1,3-dione has a molecular weight of 501.94 g/mol, XLogP of 4.10, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-methylsulfonyl-3-[(3-phenyl-1,2-oxazol-5-yl)methoxy]benzoyl]cyclohexane-1,3-dione is sourced from PubChem (CID 11375499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).