4-(2,3-dimethylphenoxy)-1-[5-(2-methyl-1,3-thiazol-5-yl)-3,4-dihydro-2H-quinolin-1-yl]butan-1-one

C25H28N2O2S — CID 90007665

IUPAC4-(2,3-dimethylphenoxy)-1-[5-(2-methyl-1,3-thiazol-5-yl)-3,4-dihydro-2H-quinolin-1-yl]butan-1-one
SMILESCc1ncc(-c2cccc3c2CCCN3C(=O)CCCOc2cccc(C)c2C)s1
InChIInChI=1S/C25H28N2O2S/c1-17-8-4-12-23(18(17)2)29-15-7-13-25(28)27-14-6-10-20-21(9-5-11-22(20)27)24-16-26-19(3)30-24/h4-5,8-9,11-12,16H,6-7,10,13-15H2,1-3H3
InChIKeyASEDURHMXPSFDJ-UHFFFAOYSA-N
MW420.58 g/mol
LogP5.87
Rot. Bonds6

About 4-(2,3-dimethylphenoxy)-1-[5-(2-methyl-1,3-thiazol-5-yl)-3,4-dihydro-2H-quinolin-1-yl]butan-1-one

4-(2,3-dimethylphenoxy)-1-[5-(2-methyl-1,3-thiazol-5-yl)-3,4-dihydro-2H-quinolin-1-yl]butan-1-one (PubChem CID 90007665) has the molecular formula C25H28N2O2S and a molecular weight of 420.58 g/mol. Its IUPAC name is 4-(2,3-dimethylphenoxy)-1-[5-(2-methyl-1,3-thiazol-5-yl)-3,4-dihydro-2H-quinolin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(2,3-dimethylphenoxy)-1-[5-(2-methyl-1,3-thiazol-5-yl)-3,4-dihydro-2H-quinolin-1-yl]butan-1-one
PubChem CID90007665
Molecular FormulaC25H28N2O2S
Molecular Weight420.58 g/mol
Exact Mass420.19
IUPAC Name4-(2,3-dimethylphenoxy)-1-[5-(2-methyl-1,3-thiazol-5-yl)-3,4-dihydro-2H-quinolin-1-yl]butan-1-one
SMILESCc1ncc(-c2cccc3c2CCCN3C(=O)CCCOc2cccc(C)c2C)s1
InChIInChI=1S/C25H28N2O2S/c1-17-8-4-12-23(18(17)2)29-15-7-13-25(28)27-14-6-10-20-21(9-5-11-22(20)27)24-16-26-19(3)30-24/h4-5,8-9,11-12,16H,6-7,10,13-15H2,1-3H3
InChIKeyASEDURHMXPSFDJ-UHFFFAOYSA-N
XLogP5.87
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.58
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dimethylphenoxy)-1-[5-(2-methyl-1,3-thiazol-5-yl)-3,4-dihydro-2H-quinolin-1-yl]butan-1-one?
The IUPAC name of 4-(2,3-dimethylphenoxy)-1-[5-(2-methyl-1,3-thiazol-5-yl)-3,4-dihydro-2H-quinolin-1-yl]butan-1-one (CID 90007665) is 4-(2,3-dimethylphenoxy)-1-[5-(2-methyl-1,3-thiazol-5-yl)-3,4-dihydro-2H-quinolin-1-yl]butan-1-one.
What is the SMILES notation for 4-(2,3-dimethylphenoxy)-1-[5-(2-methyl-1,3-thiazol-5-yl)-3,4-dihydro-2H-quinolin-1-yl]butan-1-one?
The canonical SMILES for 4-(2,3-dimethylphenoxy)-1-[5-(2-methyl-1,3-thiazol-5-yl)-3,4-dihydro-2H-quinolin-1-yl]butan-1-one is Cc1ncc(-c2cccc3c2CCCN3C(=O)CCCOc2cccc(C)c2C)s1.
What is the InChIKey of 4-(2,3-dimethylphenoxy)-1-[5-(2-methyl-1,3-thiazol-5-yl)-3,4-dihydro-2H-quinolin-1-yl]butan-1-one?
The InChIKey is ASEDURHMXPSFDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O2S/c1-17-8-4-12-23(18(17)2)29-15-7-13-25(28)27-14-6-10-20-21(9-5-11-22(20)27)24-16-26-19(3)30-24/h4-5,8-9,11-12,16H,6-7,10,13-15H2,1-3H3.
What are the key properties of 4-(2,3-dimethylphenoxy)-1-[5-(2-methyl-1,3-thiazol-5-yl)-3,4-dihydro-2H-quinolin-1-yl]butan-1-one?
4-(2,3-dimethylphenoxy)-1-[5-(2-methyl-1,3-thiazol-5-yl)-3,4-dihydro-2H-quinolin-1-yl]butan-1-one has a molecular weight of 420.58 g/mol, XLogP of 5.87, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dimethylphenoxy)-1-[5-(2-methyl-1,3-thiazol-5-yl)-3,4-dihydro-2H-quinolin-1-yl]butan-1-one is sourced from PubChem (CID 90007665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).