3-benzyl-5-chloro-1-(8-fluoro-4-methylquinolin-3-yl)-3-methylhex-5-en-2-one

C24H23ClFNO — CID 160947935

IUPAC3-benzyl-5-chloro-1-(8-fluoro-4-methylquinolin-3-yl)-3-methylhex-5-en-2-one
SMILESC=C(Cl)CC(C)(Cc1ccccc1)C(=O)Cc1cnc2c(F)cccc2c1C
InChIInChI=1S/C24H23ClFNO/c1-16(25)13-24(3,14-18-8-5-4-6-9-18)22(28)12-19-15-27-23-20(17(19)2)10-7-11-21(23)26/h4-11,15H,1,12-14H2,2-3H3
InChIKeySVJDKXFZUAJFAA-UHFFFAOYSA-N
MW395.91 g/mol
LogP6.19
Rot. Bonds7

About 3-benzyl-5-chloro-1-(8-fluoro-4-methylquinolin-3-yl)-3-methylhex-5-en-2-one

3-benzyl-5-chloro-1-(8-fluoro-4-methylquinolin-3-yl)-3-methylhex-5-en-2-one (PubChem CID 160947935) has the molecular formula C24H23ClFNO and a molecular weight of 395.91 g/mol. Its IUPAC name is 3-benzyl-5-chloro-1-(8-fluoro-4-methylquinolin-3-yl)-3-methylhex-5-en-2-one.

Molecular Properties

Compound Name3-benzyl-5-chloro-1-(8-fluoro-4-methylquinolin-3-yl)-3-methylhex-5-en-2-one
PubChem CID160947935
Molecular FormulaC24H23ClFNO
Molecular Weight395.91 g/mol
Exact Mass395.15
IUPAC Name3-benzyl-5-chloro-1-(8-fluoro-4-methylquinolin-3-yl)-3-methylhex-5-en-2-one
SMILESC=C(Cl)CC(C)(Cc1ccccc1)C(=O)Cc1cnc2c(F)cccc2c1C
InChIInChI=1S/C24H23ClFNO/c1-16(25)13-24(3,14-18-8-5-4-6-9-18)22(28)12-19-15-27-23-20(17(19)2)10-7-11-21(23)26/h4-11,15H,1,12-14H2,2-3H3
InChIKeySVJDKXFZUAJFAA-UHFFFAOYSA-N
XLogP6.19
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.91
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-benzyl-N-(8-fluoro-4-methylquinolin-3-yl)-2,4-dimethylpent-4-enamide
CID 148598876
2-benzyl-4,4,4-trifluoro-N-(8-fluoroquinolin-3-yl)-N-(methoxymethyl)-2-methylbutanamide
CID 149444066
N-(2,4-dimethyl-1-phenylpent-4-en-2-yl)-8-fluoroquinoline-3-carboxamide
CID 130405989
4,4,4-trifluoro-N-[(E)-1-(8-fluoro-4-methylquinolin-3-yl)prop-1-enyl]-2-methyl-1-phenylbutan-2-amine
CID 155030677
2-benzyl-N-(8-fluoroquinolin-3-yl)-2,4,4-trimethylpentanamide
CID 166964989
(2S)-2-benzyl-4,4,4-trifluoro-N-(8-fluoroquinolin-3-yl)-2-methylbutanamide
CID 142432657
2-benzyl-N-(8-fluoro-2-methylquinolin-3-yl)-2,4-dimethylpent-4-enamide
CID 146469708
(2R)-2-benzyl-2,4-dimethylpentanoic acid;(2R)-2-benzyl-2,4-dimethylpentanoyl chloride;(3R)-3-benzyl-1-(8-fluoro-2-methylquinolin-3-yl)-3,5-dimethylhexan-2-one;8-fluoro-2-methylquinolin-3-amine
CID 163875128
2-(2,6-difluorophenyl)-2-methyl-3-phenylpropanoyl chloride
CID 117048265
2-benzyl-3-(1-fluorocyclopropyl)-N-(8-fluoroquinolin-3-yl)-2-methylpropanamide
CID 147294248
(2S)-4-chloro-2-methyl-1-phenylpent-4-en-2-amine
CID 142543492
8-fluoro-N-(2-methyl-1-oxo-3-phenylpropan-2-yl)quinoline-3-carboxamide
CID 130421211

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-chloro-1-(8-fluoro-4-methylquinolin-3-yl)-3-methylhex-5-en-2-one?
The IUPAC name of 3-benzyl-5-chloro-1-(8-fluoro-4-methylquinolin-3-yl)-3-methylhex-5-en-2-one (CID 160947935) is 3-benzyl-5-chloro-1-(8-fluoro-4-methylquinolin-3-yl)-3-methylhex-5-en-2-one.
What is the SMILES notation for 3-benzyl-5-chloro-1-(8-fluoro-4-methylquinolin-3-yl)-3-methylhex-5-en-2-one?
The canonical SMILES for 3-benzyl-5-chloro-1-(8-fluoro-4-methylquinolin-3-yl)-3-methylhex-5-en-2-one is C=C(Cl)CC(C)(Cc1ccccc1)C(=O)Cc1cnc2c(F)cccc2c1C.
What is the InChIKey of 3-benzyl-5-chloro-1-(8-fluoro-4-methylquinolin-3-yl)-3-methylhex-5-en-2-one?
The InChIKey is SVJDKXFZUAJFAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClFNO/c1-16(25)13-24(3,14-18-8-5-4-6-9-18)22(28)12-19-15-27-23-20(17(19)2)10-7-11-21(23)26/h4-11,15H,1,12-14H2,2-3H3.
What are the key properties of 3-benzyl-5-chloro-1-(8-fluoro-4-methylquinolin-3-yl)-3-methylhex-5-en-2-one?
3-benzyl-5-chloro-1-(8-fluoro-4-methylquinolin-3-yl)-3-methylhex-5-en-2-one has a molecular weight of 395.91 g/mol, XLogP of 6.19, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-chloro-1-(8-fluoro-4-methylquinolin-3-yl)-3-methylhex-5-en-2-one is sourced from PubChem (CID 160947935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).