2-chloro-1-[(4S)-6-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]ethanone

C15H20ClNO2 — CID 801345

IUPAC2-chloro-1-[(4S)-6-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]ethanone
SMILESCOc1ccc2c(c1)[C@@H](C)CC(C)(C)N2C(=O)CCl
InChIInChI=1S/C15H20ClNO2/c1-10-8-15(2,3)17(14(18)9-16)13-6-5-11(19-4)7-12(10)13/h5-7,10H,8-9H2,1-4H3/t10-/m0/s1
InChIKeyURNUWVIPNDXJGL-JTQLQIEISA-N
MW281.78 g/mol
LogP3.55
Rot. Bonds2

About 2-chloro-1-[(4S)-6-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]ethanone

2-chloro-1-[(4S)-6-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]ethanone (PubChem CID 801345) has the molecular formula C15H20ClNO2 and a molecular weight of 281.78 g/mol. Its IUPAC name is 2-chloro-1-[(4S)-6-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[(4S)-6-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]ethanone
PubChem CID801345
Molecular FormulaC15H20ClNO2
Molecular Weight281.78 g/mol
Exact Mass281.12
IUPAC Name2-chloro-1-[(4S)-6-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]ethanone
SMILESCOc1ccc2c(c1)[C@@H](C)CC(C)(C)N2C(=O)CCl
InChIInChI=1S/C15H20ClNO2/c1-10-8-15(2,3)17(14(18)9-16)13-6-5-11(19-4)7-12(10)13/h5-7,10H,8-9H2,1-4H3/t10-/m0/s1
InChIKeyURNUWVIPNDXJGL-JTQLQIEISA-N
XLogP3.55
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.78
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-chloro-1-[(4S)-6-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]ethanone with MolForge

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Launch Full Analysis

Related Compounds

(4R)-N-(4-chlorophenyl)-6-methoxy-2,2,4-trimethyl-3,4-dihydroquinoline-1-carboxamide
CID 6554401
2-(6-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)propanoic acid
CID 133219822
1-[(4R)-6-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 99732244
1-[(4S)-6-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone
CID 990878
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(6-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)ethanone
CID 2918857
2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(6-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)ethanone
CID 2922360
2-[[5-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-1-[(4S)-6-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]ethanone
CID 1432806
2-[[5-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-1-[(4R)-6-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]ethanone
CID 1432809
2-chloro-1-(6-chloro-4-methylspiro[3,4-dihydroquinoline-2,1'-cycloheptane]-1-yl)ethanone
CID 10688494
4-chloro-1-(2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)butan-1-one
CID 132649789
1-[(4R)-6-ethoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 99732254
2-(cyclohexylmethylamino)-1-[(4S)-2,2,4,6-tetramethyl-3,4-dihydroquinolin-1-yl]ethanone
CID 1459399

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[(4S)-6-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]ethanone?
The IUPAC name of 2-chloro-1-[(4S)-6-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]ethanone (CID 801345) is 2-chloro-1-[(4S)-6-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[(4S)-6-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]ethanone?
The canonical SMILES for 2-chloro-1-[(4S)-6-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]ethanone is COc1ccc2c(c1)[C@@H](C)CC(C)(C)N2C(=O)CCl.
What is the InChIKey of 2-chloro-1-[(4S)-6-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]ethanone?
The InChIKey is URNUWVIPNDXJGL-JTQLQIEISA-N. The full InChI is InChI=1S/C15H20ClNO2/c1-10-8-15(2,3)17(14(18)9-16)13-6-5-11(19-4)7-12(10)13/h5-7,10H,8-9H2,1-4H3/t10-/m0/s1.
What are the key properties of 2-chloro-1-[(4S)-6-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]ethanone?
2-chloro-1-[(4S)-6-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]ethanone has a molecular weight of 281.78 g/mol, XLogP of 3.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[(4S)-6-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]ethanone is sourced from PubChem (CID 801345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).