ethyl 4-(4,5-difluoro-6,7-dimethoxy-1-oxoisoquinolin-2-yl)butanoate

C17H19F2NO5 — CID 11792503

IUPACethyl 4-(4,5-difluoro-6,7-dimethoxy-1-oxoisoquinolin-2-yl)butanoate
SMILESCCOC(=O)CCCn1cc(F)c2c(F)c(OC)c(OC)cc2c1=O
InChIInChI=1S/C17H19F2NO5/c1-4-25-13(21)6-5-7-20-9-11(18)14-10(17(20)22)8-12(23-2)16(24-3)15(14)19/h8-9H,4-7H2,1-3H3
InChIKeyULPMXVYRGBLNBO-UHFFFAOYSA-N
MW355.34 g/mol
LogP2.64
Rot. Bonds7

About ethyl 4-(4,5-difluoro-6,7-dimethoxy-1-oxoisoquinolin-2-yl)butanoate

ethyl 4-(4,5-difluoro-6,7-dimethoxy-1-oxoisoquinolin-2-yl)butanoate (PubChem CID 11792503) has the molecular formula C17H19F2NO5 and a molecular weight of 355.34 g/mol. Its IUPAC name is ethyl 4-(4,5-difluoro-6,7-dimethoxy-1-oxoisoquinolin-2-yl)butanoate.

Molecular Properties

Compound Nameethyl 4-(4,5-difluoro-6,7-dimethoxy-1-oxoisoquinolin-2-yl)butanoate
PubChem CID11792503
Molecular FormulaC17H19F2NO5
Molecular Weight355.34 g/mol
Exact Mass355.12
IUPAC Nameethyl 4-(4,5-difluoro-6,7-dimethoxy-1-oxoisoquinolin-2-yl)butanoate
SMILESCCOC(=O)CCCn1cc(F)c2c(F)c(OC)c(OC)cc2c1=O
InChIInChI=1S/C17H19F2NO5/c1-4-25-13(21)6-5-7-20-9-11(18)14-10(17(20)22)8-12(23-2)16(24-3)15(14)19/h8-9H,4-7H2,1-3H3
InChIKeyULPMXVYRGBLNBO-UHFFFAOYSA-N
XLogP2.64
TPSA66.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.34
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-(5-amino-6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate
CID 10735519
ethyl 4-(5-fluoro-2,4-dioxopyrimidin-1-yl)butanoate
CID 14551426
ethyl 4-(6,7-dimethoxy-5-nitro-4-oxoquinazolin-3-yl)butanoate
CID 10808807
ethyl 4-[6,7-bis(ethoxycarbonyloxy)-1-oxoisoquinolin-2-yl]butanoate
CID 10503011
ethyl 7-oxo-7-(3,4,5-trimethoxyphenyl)heptanoate
CID 24727690
ethyl 4-[4-oxo-2-(3,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]butanoate
CID 3867156
ethyl 4-(4-acetyl-2,6-dimethoxyphenoxy)butanoate
CID 86752782
(2,3,6-trimethylphenyl) 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate
CID 51476992
(4-bromo-2-fluorophenyl) 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate
CID 55456037
ethyl 4-[(3-chloro-4,5-dimethoxyphenyl)methylamino]butanoate
CID 64579502
ethane;ethyl 3-fluoro-4,5-dimethoxy-2-methylbenzoate
CID 178095802
3-(4-aminobutyl)-6,7,8-trimethoxyquinazolin-4-one
CID 171910792

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4,5-difluoro-6,7-dimethoxy-1-oxoisoquinolin-2-yl)butanoate?
The IUPAC name of ethyl 4-(4,5-difluoro-6,7-dimethoxy-1-oxoisoquinolin-2-yl)butanoate (CID 11792503) is ethyl 4-(4,5-difluoro-6,7-dimethoxy-1-oxoisoquinolin-2-yl)butanoate.
What is the SMILES notation for ethyl 4-(4,5-difluoro-6,7-dimethoxy-1-oxoisoquinolin-2-yl)butanoate?
The canonical SMILES for ethyl 4-(4,5-difluoro-6,7-dimethoxy-1-oxoisoquinolin-2-yl)butanoate is CCOC(=O)CCCn1cc(F)c2c(F)c(OC)c(OC)cc2c1=O.
What is the InChIKey of ethyl 4-(4,5-difluoro-6,7-dimethoxy-1-oxoisoquinolin-2-yl)butanoate?
The InChIKey is ULPMXVYRGBLNBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2NO5/c1-4-25-13(21)6-5-7-20-9-11(18)14-10(17(20)22)8-12(23-2)16(24-3)15(14)19/h8-9H,4-7H2,1-3H3.
What are the key properties of ethyl 4-(4,5-difluoro-6,7-dimethoxy-1-oxoisoquinolin-2-yl)butanoate?
ethyl 4-(4,5-difluoro-6,7-dimethoxy-1-oxoisoquinolin-2-yl)butanoate has a molecular weight of 355.34 g/mol, XLogP of 2.64, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4,5-difluoro-6,7-dimethoxy-1-oxoisoquinolin-2-yl)butanoate is sourced from PubChem (CID 11792503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).