4-(4-chloro-2-methylphenoxy)-1-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)butan-1-one

C21H23ClFNO2 — CID 4208220

IUPAC4-(4-chloro-2-methylphenoxy)-1-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)butan-1-one
SMILESCc1cc(Cl)ccc1OCCCC(=O)N1c2ccc(F)cc2CCC1C
InChIInChI=1S/C21H23ClFNO2/c1-14-12-17(22)7-10-20(14)26-11-3-4-21(25)24-15(2)5-6-16-13-18(23)8-9-19(16)24/h7-10,12-13,15H,3-6,11H2,1-2H3
InChIKeyMBXFKIFBQPLJLD-UHFFFAOYSA-N
MW375.87 g/mol
LogP5.31
Rot. Bonds5

About 4-(4-chloro-2-methylphenoxy)-1-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)butan-1-one

4-(4-chloro-2-methylphenoxy)-1-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)butan-1-one (PubChem CID 4208220) has the molecular formula C21H23ClFNO2 and a molecular weight of 375.87 g/mol. Its IUPAC name is 4-(4-chloro-2-methylphenoxy)-1-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)butan-1-one.

Molecular Properties

Compound Name4-(4-chloro-2-methylphenoxy)-1-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)butan-1-one
PubChem CID4208220
Molecular FormulaC21H23ClFNO2
Molecular Weight375.87 g/mol
Exact Mass375.14
IUPAC Name4-(4-chloro-2-methylphenoxy)-1-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)butan-1-one
SMILESCc1cc(Cl)ccc1OCCCC(=O)N1c2ccc(F)cc2CCC1C
InChIInChI=1S/C21H23ClFNO2/c1-14-12-17(22)7-10-20(14)26-11-3-4-21(25)24-15(2)5-6-16-13-18(23)8-9-19(16)24/h7-10,12-13,15H,3-6,11H2,1-2H3
InChIKeyMBXFKIFBQPLJLD-UHFFFAOYSA-N
XLogP5.31
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.87
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(4-chloro-2-methylphenoxy)-1-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)butan-1-one?
The IUPAC name of 4-(4-chloro-2-methylphenoxy)-1-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)butan-1-one (CID 4208220) is 4-(4-chloro-2-methylphenoxy)-1-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)butan-1-one.
What is the SMILES notation for 4-(4-chloro-2-methylphenoxy)-1-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)butan-1-one?
The canonical SMILES for 4-(4-chloro-2-methylphenoxy)-1-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)butan-1-one is Cc1cc(Cl)ccc1OCCCC(=O)N1c2ccc(F)cc2CCC1C.
What is the InChIKey of 4-(4-chloro-2-methylphenoxy)-1-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)butan-1-one?
The InChIKey is MBXFKIFBQPLJLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFNO2/c1-14-12-17(22)7-10-20(14)26-11-3-4-21(25)24-15(2)5-6-16-13-18(23)8-9-19(16)24/h7-10,12-13,15H,3-6,11H2,1-2H3.
What are the key properties of 4-(4-chloro-2-methylphenoxy)-1-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)butan-1-one?
4-(4-chloro-2-methylphenoxy)-1-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)butan-1-one has a molecular weight of 375.87 g/mol, XLogP of 5.31, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-methylphenoxy)-1-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)butan-1-one is sourced from PubChem (CID 4208220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).