[4-ethynyl-3-fluoro-5-(methoxymethoxy)quinolin-7-yl] acetate

C15H12FNO4 — CID 177203417

IUPAC[4-ethynyl-3-fluoro-5-(methoxymethoxy)quinolin-7-yl] acetate
SMILESC#Cc1c(F)cnc2cc(OC(C)=O)cc(OCOC)c12
InChIInChI=1S/C15H12FNO4/c1-4-11-12(16)7-17-13-5-10(21-9(2)18)6-14(15(11)13)20-8-19-3/h1,5-7H,8H2,2-3H3
InChIKeyURDVUGGTXBKSIQ-UHFFFAOYSA-N
MW289.26 g/mol
LogP2.26
Rot. Bonds4

About [4-ethynyl-3-fluoro-5-(methoxymethoxy)quinolin-7-yl] acetate

[4-ethynyl-3-fluoro-5-(methoxymethoxy)quinolin-7-yl] acetate (PubChem CID 177203417) has the molecular formula C15H12FNO4 and a molecular weight of 289.26 g/mol. Its IUPAC name is [4-ethynyl-3-fluoro-5-(methoxymethoxy)quinolin-7-yl] acetate.

Molecular Properties

Compound Name[4-ethynyl-3-fluoro-5-(methoxymethoxy)quinolin-7-yl] acetate
PubChem CID177203417
Molecular FormulaC15H12FNO4
Molecular Weight289.26 g/mol
Exact Mass289.08
IUPAC Name[4-ethynyl-3-fluoro-5-(methoxymethoxy)quinolin-7-yl] acetate
SMILESC#Cc1c(F)cnc2cc(OC(C)=O)cc(OCOC)c12
InChIInChI=1S/C15H12FNO4/c1-4-11-12(16)7-17-13-5-10(21-9(2)18)6-14(15(11)13)20-8-19-3/h1,5-7H,8H2,2-3H3
InChIKeyURDVUGGTXBKSIQ-UHFFFAOYSA-N
XLogP2.26
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.26
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-5-(methoxymethoxy)-4-[2-tri(propan-2-yl)silylethynyl]quinolin-7-ol
CID 177203284
1-[2,4,6-tris(methoxymethoxy)phenyl]ethanone
CID 10935461
[4-fluoro-1-(methoxymethoxy)naphthalen-2-yl] acetate
CID 174532407
methyl 2,4-bis(methoxymethoxy)-6-methylbenzoate
CID 59467126
(3,4,5-triacetyloxyphenyl) acetate
CID 15689628
methoxymethyl N-(5-ethynyl-6-fluoro-4-propan-2-ylnaphthalen-2-yl)carbamate
CID 178101861
methyl 5-ethyl-2-fluoro-4-(methoxymethoxy)benzoate
CID 67979097
1-[2-fluoro-4-(methoxymethoxy)phenyl]ethanone
CID 22363866
methoxymethyl 5-cyano-4-fluoro-2-(methoxymethoxy)benzoate
CID 19701630
(1E,4E)-1,5-bis[3-fluoro-4-(methoxymethoxy)phenyl]penta-1,4-dien-3-one
CID 24828740
[4-[(E)-2-[3,5-bis(methoxymethoxy)phenyl]ethenyl]phenyl] acetate
CID 6918862
1-[4,5-difluoro-2-(methoxymethoxy)phenyl]-2,2,2-trifluoroethanone
CID 164895048

Frequently Asked Questions

What is the IUPAC name of [4-ethynyl-3-fluoro-5-(methoxymethoxy)quinolin-7-yl] acetate?
The IUPAC name of [4-ethynyl-3-fluoro-5-(methoxymethoxy)quinolin-7-yl] acetate (CID 177203417) is [4-ethynyl-3-fluoro-5-(methoxymethoxy)quinolin-7-yl] acetate.
What is the SMILES notation for [4-ethynyl-3-fluoro-5-(methoxymethoxy)quinolin-7-yl] acetate?
The canonical SMILES for [4-ethynyl-3-fluoro-5-(methoxymethoxy)quinolin-7-yl] acetate is C#Cc1c(F)cnc2cc(OC(C)=O)cc(OCOC)c12.
What is the InChIKey of [4-ethynyl-3-fluoro-5-(methoxymethoxy)quinolin-7-yl] acetate?
The InChIKey is URDVUGGTXBKSIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FNO4/c1-4-11-12(16)7-17-13-5-10(21-9(2)18)6-14(15(11)13)20-8-19-3/h1,5-7H,8H2,2-3H3.
What are the key properties of [4-ethynyl-3-fluoro-5-(methoxymethoxy)quinolin-7-yl] acetate?
[4-ethynyl-3-fluoro-5-(methoxymethoxy)quinolin-7-yl] acetate has a molecular weight of 289.26 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-ethynyl-3-fluoro-5-(methoxymethoxy)quinolin-7-yl] acetate is sourced from PubChem (CID 177203417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).