ethyl 2-[7-(1,1-difluoroethyl)-4-oxo-1-propan-2-ylcinnolin-3-yl]acetate

C17H20F2N2O3 — CID 163218986

IUPACethyl 2-[7-(1,1-difluoroethyl)-4-oxo-1-propan-2-ylcinnolin-3-yl]acetate
SMILESCCOC(=O)Cc1nn(C(C)C)c2cc(C(C)(F)F)ccc2c1=O
InChIInChI=1S/C17H20F2N2O3/c1-5-24-15(22)9-13-16(23)12-7-6-11(17(4,18)19)8-14(12)21(20-13)10(2)3/h6-8,10H,5,9H2,1-4H3
InChIKeyGUMFPVZRSUIQJV-UHFFFAOYSA-N
MW338.35 g/mol
LogP3.19
Rot. Bonds5

About ethyl 2-[7-(1,1-difluoroethyl)-4-oxo-1-propan-2-ylcinnolin-3-yl]acetate

ethyl 2-[7-(1,1-difluoroethyl)-4-oxo-1-propan-2-ylcinnolin-3-yl]acetate (PubChem CID 163218986) has the molecular formula C17H20F2N2O3 and a molecular weight of 338.35 g/mol. Its IUPAC name is ethyl 2-[7-(1,1-difluoroethyl)-4-oxo-1-propan-2-ylcinnolin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[7-(1,1-difluoroethyl)-4-oxo-1-propan-2-ylcinnolin-3-yl]acetate
PubChem CID163218986
Molecular FormulaC17H20F2N2O3
Molecular Weight338.35 g/mol
Exact Mass338.14
IUPAC Nameethyl 2-[7-(1,1-difluoroethyl)-4-oxo-1-propan-2-ylcinnolin-3-yl]acetate
SMILESCCOC(=O)Cc1nn(C(C)C)c2cc(C(C)(F)F)ccc2c1=O
InChIInChI=1S/C17H20F2N2O3/c1-5-24-15(22)9-13-16(23)12-7-6-11(17(4,18)19)8-14(12)21(20-13)10(2)3/h6-8,10H,5,9H2,1-4H3
InChIKeyGUMFPVZRSUIQJV-UHFFFAOYSA-N
XLogP3.19
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.35
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[7-(1,1-difluoroethyl)-4-oxo-1-propan-2-ylcinnolin-3-yl]acetate?
The IUPAC name of ethyl 2-[7-(1,1-difluoroethyl)-4-oxo-1-propan-2-ylcinnolin-3-yl]acetate (CID 163218986) is ethyl 2-[7-(1,1-difluoroethyl)-4-oxo-1-propan-2-ylcinnolin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[7-(1,1-difluoroethyl)-4-oxo-1-propan-2-ylcinnolin-3-yl]acetate?
The canonical SMILES for ethyl 2-[7-(1,1-difluoroethyl)-4-oxo-1-propan-2-ylcinnolin-3-yl]acetate is CCOC(=O)Cc1nn(C(C)C)c2cc(C(C)(F)F)ccc2c1=O.
What is the InChIKey of ethyl 2-[7-(1,1-difluoroethyl)-4-oxo-1-propan-2-ylcinnolin-3-yl]acetate?
The InChIKey is GUMFPVZRSUIQJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2N2O3/c1-5-24-15(22)9-13-16(23)12-7-6-11(17(4,18)19)8-14(12)21(20-13)10(2)3/h6-8,10H,5,9H2,1-4H3.
What are the key properties of ethyl 2-[7-(1,1-difluoroethyl)-4-oxo-1-propan-2-ylcinnolin-3-yl]acetate?
ethyl 2-[7-(1,1-difluoroethyl)-4-oxo-1-propan-2-ylcinnolin-3-yl]acetate has a molecular weight of 338.35 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[7-(1,1-difluoroethyl)-4-oxo-1-propan-2-ylcinnolin-3-yl]acetate is sourced from PubChem (CID 163218986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).