4-chloro-7-methoxy-2,3,6-trimethylquinoline;7-methoxy-2,3,6-trimethyl-1H-quinolin-4-one

C26H29ClN2O3 — CID 161424987

IUPAC4-chloro-7-methoxy-2,3,6-trimethylquinoline;7-methoxy-2,3,6-trimethyl-1H-quinolin-4-one
SMILESCOc1cc2[nH]c(C)c(C)c(=O)c2cc1C.COc1cc2nc(C)c(C)c(Cl)c2cc1C
InChIInChI=1S/C13H14ClNO.C13H15NO2/c1-7-5-10-11(6-12(7)16-4)15-9(3)8(2)13(10)14;1-7-5-10-11(6-12(7)16-4)14-9(3)8(2)13(10)15/h5-6H,1-4H3;5-6H,1-4H3,(H,14,15)
InChIKeyVXFWRVDJDYQANN-UHFFFAOYSA-N
MW452.98 g/mol
LogP6.28
Rot. Bonds2

About 4-chloro-7-methoxy-2,3,6-trimethylquinoline;7-methoxy-2,3,6-trimethyl-1H-quinolin-4-one

4-chloro-7-methoxy-2,3,6-trimethylquinoline;7-methoxy-2,3,6-trimethyl-1H-quinolin-4-one (PubChem CID 161424987) has the molecular formula C26H29ClN2O3 and a molecular weight of 452.98 g/mol. Its IUPAC name is 4-chloro-7-methoxy-2,3,6-trimethylquinoline;7-methoxy-2,3,6-trimethyl-1H-quinolin-4-one.

Molecular Properties

Compound Name4-chloro-7-methoxy-2,3,6-trimethylquinoline;7-methoxy-2,3,6-trimethyl-1H-quinolin-4-one
PubChem CID161424987
Molecular FormulaC26H29ClN2O3
Molecular Weight452.98 g/mol
Exact Mass452.19
IUPAC Name4-chloro-7-methoxy-2,3,6-trimethylquinoline;7-methoxy-2,3,6-trimethyl-1H-quinolin-4-one
SMILESCOc1cc2[nH]c(C)c(C)c(=O)c2cc1C.COc1cc2nc(C)c(C)c(Cl)c2cc1C
InChIInChI=1S/C13H14ClNO.C13H15NO2/c1-7-5-10-11(6-12(7)16-4)15-9(3)8(2)13(10)14;1-7-5-10-11(6-12(7)16-4)14-9(3)8(2)13(10)15/h5-6H,1-4H3;5-6H,1-4H3,(H,14,15)
InChIKeyVXFWRVDJDYQANN-UHFFFAOYSA-N
XLogP6.28
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.98
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-chloro-7-methoxy-2,3,6-trimethylquinoline;7-methoxy-2,3,6-trimethyl-1H-quinolin-4-one with MolForge

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Launch Full Analysis

Related Compounds

4-chloro-7-fluoro-6-methoxy-2,3-dimethylquinoline
CID 103996653
4,7-dichloro-2,3,6-trimethylquinoline
CID 104722009
5-methoxy-2,3,6-trimethyl-1H-indole
CID 70181288
4-chloro-5,7-difluoro-2,3-dimethylquinoline;5,7-difluoro-2,3-dimethyl-1H-quinolin-4-one
CID 158931541
6-chloro-7-methoxy-3-methyl-2-(trifluoromethyl)-1H-quinolin-4-one
CID 107622842
3-bromo-4,6-dichloro-7-methoxy-2-methylquinoline
CID 157046873
2,4-dichloro-6-methoxy-7-methylquinoline-3-carbaldehyde
CID 145204236
2-(6-methoxy-2,5-dimethyl-1H-indol-3-yl)ethanamine
CID 105472777
6-chloro-3-[4-(dimethylamino)phenyl]-7-methoxy-2-methyl-1H-quinolin-4-one
CID 118724937
6,7-difluoro-2-(4-methoxy-2,5-dimethylphenyl)-3H-quinazolin-4-one
CID 163404460
7-methoxy-6-methyl-3H-quinazolin-4-one
CID 135980182
6-chloro-3-(furan-3-yl)-7-methoxy-2-methyl-1H-quinolin-4-one
CID 118724924

Frequently Asked Questions

What is the IUPAC name of 4-chloro-7-methoxy-2,3,6-trimethylquinoline;7-methoxy-2,3,6-trimethyl-1H-quinolin-4-one?
The IUPAC name of 4-chloro-7-methoxy-2,3,6-trimethylquinoline;7-methoxy-2,3,6-trimethyl-1H-quinolin-4-one (CID 161424987) is 4-chloro-7-methoxy-2,3,6-trimethylquinoline;7-methoxy-2,3,6-trimethyl-1H-quinolin-4-one.
What is the SMILES notation for 4-chloro-7-methoxy-2,3,6-trimethylquinoline;7-methoxy-2,3,6-trimethyl-1H-quinolin-4-one?
The canonical SMILES for 4-chloro-7-methoxy-2,3,6-trimethylquinoline;7-methoxy-2,3,6-trimethyl-1H-quinolin-4-one is COc1cc2[nH]c(C)c(C)c(=O)c2cc1C.COc1cc2nc(C)c(C)c(Cl)c2cc1C.
What is the InChIKey of 4-chloro-7-methoxy-2,3,6-trimethylquinoline;7-methoxy-2,3,6-trimethyl-1H-quinolin-4-one?
The InChIKey is VXFWRVDJDYQANN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO.C13H15NO2/c1-7-5-10-11(6-12(7)16-4)15-9(3)8(2)13(10)14;1-7-5-10-11(6-12(7)16-4)14-9(3)8(2)13(10)15/h5-6H,1-4H3;5-6H,1-4H3,(H,14,15).
What are the key properties of 4-chloro-7-methoxy-2,3,6-trimethylquinoline;7-methoxy-2,3,6-trimethyl-1H-quinolin-4-one?
4-chloro-7-methoxy-2,3,6-trimethylquinoline;7-methoxy-2,3,6-trimethyl-1H-quinolin-4-one has a molecular weight of 452.98 g/mol, XLogP of 6.28, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-7-methoxy-2,3,6-trimethylquinoline;7-methoxy-2,3,6-trimethyl-1H-quinolin-4-one is sourced from PubChem (CID 161424987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).