2-(4-hydroxy-4-methyl-3-oxopent-1-enyl)-7,8-dimethyl-3-methylsulfonyl-1H-quinolin-4-one

C18H21NO5S — CID 139705231

IUPAC2-(4-hydroxy-4-methyl-3-oxopent-1-enyl)-7,8-dimethyl-3-methylsulfonyl-1H-quinolin-4-one
SMILESCc1ccc2c(=O)c(S(C)(=O)=O)c(C=CC(=O)C(C)(C)O)[nH]c2c1C
InChIInChI=1S/C18H21NO5S/c1-10-6-7-12-15(11(10)2)19-13(8-9-14(20)18(3,4)22)17(16(12)21)25(5,23)24/h6-9,22H,1-5H3,(H,19,21)
InChIKeyOFXXQJAVEWBADA-UHFFFAOYSA-N
MW363.44 g/mol
LogP1.90
Rot. Bonds4

About 2-(4-hydroxy-4-methyl-3-oxopent-1-enyl)-7,8-dimethyl-3-methylsulfonyl-1H-quinolin-4-one

2-(4-hydroxy-4-methyl-3-oxopent-1-enyl)-7,8-dimethyl-3-methylsulfonyl-1H-quinolin-4-one (PubChem CID 139705231) has the molecular formula C18H21NO5S and a molecular weight of 363.44 g/mol. Its IUPAC name is 2-(4-hydroxy-4-methyl-3-oxopent-1-enyl)-7,8-dimethyl-3-methylsulfonyl-1H-quinolin-4-one.

Molecular Properties

Compound Name2-(4-hydroxy-4-methyl-3-oxopent-1-enyl)-7,8-dimethyl-3-methylsulfonyl-1H-quinolin-4-one
PubChem CID139705231
Molecular FormulaC18H21NO5S
Molecular Weight363.44 g/mol
Exact Mass363.11
IUPAC Name2-(4-hydroxy-4-methyl-3-oxopent-1-enyl)-7,8-dimethyl-3-methylsulfonyl-1H-quinolin-4-one
SMILESCc1ccc2c(=O)c(S(C)(=O)=O)c(C=CC(=O)C(C)(C)O)[nH]c2c1C
InChIInChI=1S/C18H21NO5S/c1-10-6-7-12-15(11(10)2)19-13(8-9-14(20)18(3,4)22)17(16(12)21)25(5,23)24/h6-9,22H,1-5H3,(H,19,21)
InChIKeyOFXXQJAVEWBADA-UHFFFAOYSA-N
XLogP1.90
TPSA104.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxy-4-methyl-3-oxopent-1-enyl)-7,8-dimethyl-3-methylsulfonyl-1H-quinolin-4-one?
The IUPAC name of 2-(4-hydroxy-4-methyl-3-oxopent-1-enyl)-7,8-dimethyl-3-methylsulfonyl-1H-quinolin-4-one (CID 139705231) is 2-(4-hydroxy-4-methyl-3-oxopent-1-enyl)-7,8-dimethyl-3-methylsulfonyl-1H-quinolin-4-one.
What is the SMILES notation for 2-(4-hydroxy-4-methyl-3-oxopent-1-enyl)-7,8-dimethyl-3-methylsulfonyl-1H-quinolin-4-one?
The canonical SMILES for 2-(4-hydroxy-4-methyl-3-oxopent-1-enyl)-7,8-dimethyl-3-methylsulfonyl-1H-quinolin-4-one is Cc1ccc2c(=O)c(S(C)(=O)=O)c(C=CC(=O)C(C)(C)O)[nH]c2c1C.
What is the InChIKey of 2-(4-hydroxy-4-methyl-3-oxopent-1-enyl)-7,8-dimethyl-3-methylsulfonyl-1H-quinolin-4-one?
The InChIKey is OFXXQJAVEWBADA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO5S/c1-10-6-7-12-15(11(10)2)19-13(8-9-14(20)18(3,4)22)17(16(12)21)25(5,23)24/h6-9,22H,1-5H3,(H,19,21).
What are the key properties of 2-(4-hydroxy-4-methyl-3-oxopent-1-enyl)-7,8-dimethyl-3-methylsulfonyl-1H-quinolin-4-one?
2-(4-hydroxy-4-methyl-3-oxopent-1-enyl)-7,8-dimethyl-3-methylsulfonyl-1H-quinolin-4-one has a molecular weight of 363.44 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxy-4-methyl-3-oxopent-1-enyl)-7,8-dimethyl-3-methylsulfonyl-1H-quinolin-4-one is sourced from PubChem (CID 139705231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).