ethyl 3-(2-butyl-4-methyl-1,3-dioxoisoquinolin-4-yl)-2,2-difluoropropanoate

C19H23F2NO4 — CID 132554260

IUPACethyl 3-(2-butyl-4-methyl-1,3-dioxoisoquinolin-4-yl)-2,2-difluoropropanoate
SMILESCCCCN1C(=O)c2ccccc2C(C)(CC(F)(F)C(=O)OCC)C1=O
InChIInChI=1S/C19H23F2NO4/c1-4-6-11-22-15(23)13-9-7-8-10-14(13)18(3,16(22)24)12-19(20,21)17(25)26-5-2/h7-10H,4-6,11-12H2,1-3H3
InChIKeyGDBPRYIECAKSNM-UHFFFAOYSA-N
MW367.39 g/mol
LogP3.32
Rot. Bonds7

About ethyl 3-(2-butyl-4-methyl-1,3-dioxoisoquinolin-4-yl)-2,2-difluoropropanoate

ethyl 3-(2-butyl-4-methyl-1,3-dioxoisoquinolin-4-yl)-2,2-difluoropropanoate (PubChem CID 132554260) has the molecular formula C19H23F2NO4 and a molecular weight of 367.39 g/mol. Its IUPAC name is ethyl 3-(2-butyl-4-methyl-1,3-dioxoisoquinolin-4-yl)-2,2-difluoropropanoate.

Molecular Properties

Compound Nameethyl 3-(2-butyl-4-methyl-1,3-dioxoisoquinolin-4-yl)-2,2-difluoropropanoate
PubChem CID132554260
Molecular FormulaC19H23F2NO4
Molecular Weight367.39 g/mol
Exact Mass367.16
IUPAC Nameethyl 3-(2-butyl-4-methyl-1,3-dioxoisoquinolin-4-yl)-2,2-difluoropropanoate
SMILESCCCCN1C(=O)c2ccccc2C(C)(CC(F)(F)C(=O)OCC)C1=O
InChIInChI=1S/C19H23F2NO4/c1-4-6-11-22-15(23)13-9-7-8-10-14(13)18(3,16(22)24)12-19(20,21)17(25)26-5-2/h7-10H,4-6,11-12H2,1-3H3
InChIKeyGDBPRYIECAKSNM-UHFFFAOYSA-N
XLogP3.32
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.39
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 6-{2,4-dioxo-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaen-3-yl}hexanoate
CID 2834390
Ethyl 3-methyl-1-[2-(trifluoromethyl)benzoyl]piperidine-3-carboxylate
CID 49786784
Spiro(isoquinoline-4(1H),4'-(4H)pyran)-1,3(2H)-dione, 2',3',5',6'-tetrahydro-2-allyl-2',6'-dimethyl-
CID 203047
ethyl 4-(1,3-dioxo-4H-isoquinolin-2-yl)butanoate
CID 510452
Ethyl 3-methyl-1-[3-(trifluoromethyl)benzoyl]piperidine-3-carboxylate
CID 49791206
Ethyl 1-(5-fluoro-2-methylbenzoyl)-3-methylpiperidine-3-carboxylate
CID 49791309
4-(2-Methoxyethyl)-1-[2-(trifluoromethyl)benzoyl]piperidine
CID 53150845
Isonipecotic acid, N-(2-trifluoromethylbenzoyl)-, pentyl ester
CID 91726388
Isonipecotic acid, N-(2-trifluoromethylbenzoyl)-, isohexyl ester
CID 91726417
Isonipecotic acid, N-(2-trifluoromethylbenzoyl)-, hexyl ester
CID 91726419
Isonipecotic acid, N-(2-trifluoromethylbenzoyl)-, heptyl ester
CID 91726455
Isonipecotic acid, N-(2-trifluoromethylbenzoyl)-, octyl ester
CID 91726478

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-butyl-4-methyl-1,3-dioxoisoquinolin-4-yl)-2,2-difluoropropanoate?
The IUPAC name of ethyl 3-(2-butyl-4-methyl-1,3-dioxoisoquinolin-4-yl)-2,2-difluoropropanoate (CID 132554260) is ethyl 3-(2-butyl-4-methyl-1,3-dioxoisoquinolin-4-yl)-2,2-difluoropropanoate.
What is the SMILES notation for ethyl 3-(2-butyl-4-methyl-1,3-dioxoisoquinolin-4-yl)-2,2-difluoropropanoate?
The canonical SMILES for ethyl 3-(2-butyl-4-methyl-1,3-dioxoisoquinolin-4-yl)-2,2-difluoropropanoate is CCCCN1C(=O)c2ccccc2C(C)(CC(F)(F)C(=O)OCC)C1=O.
What is the InChIKey of ethyl 3-(2-butyl-4-methyl-1,3-dioxoisoquinolin-4-yl)-2,2-difluoropropanoate?
The InChIKey is GDBPRYIECAKSNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F2NO4/c1-4-6-11-22-15(23)13-9-7-8-10-14(13)18(3,16(22)24)12-19(20,21)17(25)26-5-2/h7-10H,4-6,11-12H2,1-3H3.
What are the key properties of ethyl 3-(2-butyl-4-methyl-1,3-dioxoisoquinolin-4-yl)-2,2-difluoropropanoate?
ethyl 3-(2-butyl-4-methyl-1,3-dioxoisoquinolin-4-yl)-2,2-difluoropropanoate has a molecular weight of 367.39 g/mol, XLogP of 3.32, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-butyl-4-methyl-1,3-dioxoisoquinolin-4-yl)-2,2-difluoropropanoate is sourced from PubChem (CID 132554260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).