5-chloro-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2,2,4,8-tetramethyl-4-(3-methylbut-2-enyl)-1H-quinolin-3-one

C23H29ClN2O2 — CID 11531445

IUPAC5-chloro-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2,2,4,8-tetramethyl-4-(3-methylbut-2-enyl)-1H-quinolin-3-one
SMILESCC(C)=CCC1(C)C(=O)C(C)(C)Nc2c(C)cc(-c3c(C)noc3C)c(Cl)c21
InChIInChI=1S/C23H29ClN2O2/c1-12(2)9-10-23(8)18-19(24)16(17-14(4)26-28-15(17)5)11-13(3)20(18)25-22(6,7)21(23)27/h9,11,25H,10H2,1-8H3
InChIKeyMLHGNHUEWFUIJA-UHFFFAOYSA-N
MW400.95 g/mol
LogP6.31
Rot. Bonds3

About 5-chloro-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2,2,4,8-tetramethyl-4-(3-methylbut-2-enyl)-1H-quinolin-3-one

5-chloro-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2,2,4,8-tetramethyl-4-(3-methylbut-2-enyl)-1H-quinolin-3-one (PubChem CID 11531445) has the molecular formula C23H29ClN2O2 and a molecular weight of 400.95 g/mol. Its IUPAC name is 5-chloro-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2,2,4,8-tetramethyl-4-(3-methylbut-2-enyl)-1H-quinolin-3-one.

Molecular Properties

Compound Name5-chloro-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2,2,4,8-tetramethyl-4-(3-methylbut-2-enyl)-1H-quinolin-3-one
PubChem CID11531445
Molecular FormulaC23H29ClN2O2
Molecular Weight400.95 g/mol
Exact Mass400.19
IUPAC Name5-chloro-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2,2,4,8-tetramethyl-4-(3-methylbut-2-enyl)-1H-quinolin-3-one
SMILESCC(C)=CCC1(C)C(=O)C(C)(C)Nc2c(C)cc(-c3c(C)noc3C)c(Cl)c21
InChIInChI=1S/C23H29ClN2O2/c1-12(2)9-10-23(8)18-19(24)16(17-14(4)26-28-15(17)5)11-13(3)20(18)25-22(6,7)21(23)27/h9,11,25H,10H2,1-8H3
InChIKeyMLHGNHUEWFUIJA-UHFFFAOYSA-N
XLogP6.31
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.95
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2,2,4,8-tetramethyl-4-(3-methylbut-2-enyl)-1H-quinolin-3-one?
The IUPAC name of 5-chloro-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2,2,4,8-tetramethyl-4-(3-methylbut-2-enyl)-1H-quinolin-3-one (CID 11531445) is 5-chloro-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2,2,4,8-tetramethyl-4-(3-methylbut-2-enyl)-1H-quinolin-3-one.
What is the SMILES notation for 5-chloro-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2,2,4,8-tetramethyl-4-(3-methylbut-2-enyl)-1H-quinolin-3-one?
The canonical SMILES for 5-chloro-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2,2,4,8-tetramethyl-4-(3-methylbut-2-enyl)-1H-quinolin-3-one is CC(C)=CCC1(C)C(=O)C(C)(C)Nc2c(C)cc(-c3c(C)noc3C)c(Cl)c21.
What is the InChIKey of 5-chloro-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2,2,4,8-tetramethyl-4-(3-methylbut-2-enyl)-1H-quinolin-3-one?
The InChIKey is MLHGNHUEWFUIJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN2O2/c1-12(2)9-10-23(8)18-19(24)16(17-14(4)26-28-15(17)5)11-13(3)20(18)25-22(6,7)21(23)27/h9,11,25H,10H2,1-8H3.
What are the key properties of 5-chloro-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2,2,4,8-tetramethyl-4-(3-methylbut-2-enyl)-1H-quinolin-3-one?
5-chloro-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2,2,4,8-tetramethyl-4-(3-methylbut-2-enyl)-1H-quinolin-3-one has a molecular weight of 400.95 g/mol, XLogP of 6.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2,2,4,8-tetramethyl-4-(3-methylbut-2-enyl)-1H-quinolin-3-one is sourced from PubChem (CID 11531445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).