7-chloro-6-(3-chloropropyl)-4,4-dimethyl-1,3-dihydroquinolin-2-one

C28H34Cl4N2O2 — CID 160526937

IUPAC7-chloro-6-(3-chloropropyl)-4,4-dimethyl-1,3-dihydroquinolin-2-one
SMILESCC1(C)CC(=O)Nc2cc(Cl)c(CCCCl)cc21.CC1(C)CC(=O)Nc2cc(Cl)c(CCCCl)cc21
InChIInChI=1S/2C14H17Cl2NO/c2*1-14(2)8-13(18)17-12-7-11(16)9(4-3-5-15)6-10(12)14/h2*6-7H,3-5,8H2,1-2H3,(H,17,18)
InChIKeyQVALYEJZUZORPL-UHFFFAOYSA-N
MW572.40 g/mol
LogP8.26
Rot. Bonds6

About 7-chloro-6-(3-chloropropyl)-4,4-dimethyl-1,3-dihydroquinolin-2-one

7-chloro-6-(3-chloropropyl)-4,4-dimethyl-1,3-dihydroquinolin-2-one (PubChem CID 160526937) has the molecular formula C28H34Cl4N2O2 and a molecular weight of 572.40 g/mol. Its IUPAC name is 7-chloro-6-(3-chloropropyl)-4,4-dimethyl-1,3-dihydroquinolin-2-one.

Molecular Properties

Compound Name7-chloro-6-(3-chloropropyl)-4,4-dimethyl-1,3-dihydroquinolin-2-one
PubChem CID160526937
Molecular FormulaC28H34Cl4N2O2
Molecular Weight572.40 g/mol
Exact Mass570.14
IUPAC Name7-chloro-6-(3-chloropropyl)-4,4-dimethyl-1,3-dihydroquinolin-2-one
SMILESCC1(C)CC(=O)Nc2cc(Cl)c(CCCCl)cc21.CC1(C)CC(=O)Nc2cc(Cl)c(CCCCl)cc21
InChIInChI=1S/2C14H17Cl2NO/c2*1-14(2)8-13(18)17-12-7-11(16)9(4-3-5-15)6-10(12)14/h2*6-7H,3-5,8H2,1-2H3,(H,17,18)
InChIKeyQVALYEJZUZORPL-UHFFFAOYSA-N
XLogP8.26
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.40
LogP ≤ 58.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-5-(3-chloropropyl)-2,3-dihydro-1H-indole
CID 141297006
6-(3-aminopropyl)-8-chloro-5-hydroxy-4,4-dimethyl-1,3-dihydroquinolin-2-one
CID 87984439
6-amino-4,4-dimethyl-1,3-dihydroquinolin-2-one;hydrochloride
CID 131637567
7-acetyl-6-bromo-4,4-dimethyl-1,3-dihydroquinolin-2-one
CID 68790896
6-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4,4-dimethyl-1,3-dihydroquinolin-2-one
CID 168580850
2-chloro-1-(3-chloropropyl)-4-methylbenzene
CID 106869679
CID 87892137
CID 87892137
7-(6-chloro-1H-benzimidazol-2-yl)-4,4-dimethyl-1,3-dihydroquinolin-2-one
CID 19938590
7-(aminomethyl)-6-chloro-4H-1,4-benzoxazin-3-one
CID 82508575
(4,4-dimethyl-2-oxo-1,3-dihydroquinolin-6-yl) hydrogen carbonate
CID 67835609
6-chloro-5-methyl-1,3-dihydroindol-2-one;ethane
CID 144928829
6-(furan-2-yl)-4,4-dimethyl-1,3-dihydroquinolin-2-one
CID 168528419

Frequently Asked Questions

What is the IUPAC name of 7-chloro-6-(3-chloropropyl)-4,4-dimethyl-1,3-dihydroquinolin-2-one?
The IUPAC name of 7-chloro-6-(3-chloropropyl)-4,4-dimethyl-1,3-dihydroquinolin-2-one (CID 160526937) is 7-chloro-6-(3-chloropropyl)-4,4-dimethyl-1,3-dihydroquinolin-2-one.
What is the SMILES notation for 7-chloro-6-(3-chloropropyl)-4,4-dimethyl-1,3-dihydroquinolin-2-one?
The canonical SMILES for 7-chloro-6-(3-chloropropyl)-4,4-dimethyl-1,3-dihydroquinolin-2-one is CC1(C)CC(=O)Nc2cc(Cl)c(CCCCl)cc21.CC1(C)CC(=O)Nc2cc(Cl)c(CCCCl)cc21.
What is the InChIKey of 7-chloro-6-(3-chloropropyl)-4,4-dimethyl-1,3-dihydroquinolin-2-one?
The InChIKey is QVALYEJZUZORPL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H17Cl2NO/c2*1-14(2)8-13(18)17-12-7-11(16)9(4-3-5-15)6-10(12)14/h2*6-7H,3-5,8H2,1-2H3,(H,17,18).
What are the key properties of 7-chloro-6-(3-chloropropyl)-4,4-dimethyl-1,3-dihydroquinolin-2-one?
7-chloro-6-(3-chloropropyl)-4,4-dimethyl-1,3-dihydroquinolin-2-one has a molecular weight of 572.40 g/mol, XLogP of 8.26, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-6-(3-chloropropyl)-4,4-dimethyl-1,3-dihydroquinolin-2-one is sourced from PubChem (CID 160526937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).