1-[[4-[2-(2-fluoroethoxy)ethoxy]-3-methoxyphenyl]methyl]-6,7-dimethoxyisoquinoline;oxalic acid

C25H28FNO9 — CID 54576524

IUPAC1-[[4-[2-(2-fluoroethoxy)ethoxy]-3-methoxyphenyl]methyl]-6,7-dimethoxyisoquinoline;oxalic acid
SMILESCOc1cc2ccnc(Cc3ccc(OCCOCCF)c(OC)c3)c2cc1OC.O=C(O)C(=O)O
InChIInChI=1S/C23H26FNO5.C2H2O4/c1-26-21-13-16(4-5-20(21)30-11-10-29-9-7-24)12-19-18-15-23(28-3)22(27-2)14-17(18)6-8-25-19;3-1(4)2(5)6/h4-6,8,13-15H,7,9-12H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyAEMDZDYBQVQFFL-UHFFFAOYSA-N
MW505.50 g/mol
LogP3.37
Rot. Bonds11

About 1-[[4-[2-(2-fluoroethoxy)ethoxy]-3-methoxyphenyl]methyl]-6,7-dimethoxyisoquinoline;oxalic acid

1-[[4-[2-(2-fluoroethoxy)ethoxy]-3-methoxyphenyl]methyl]-6,7-dimethoxyisoquinoline;oxalic acid (PubChem CID 54576524) has the molecular formula C25H28FNO9 and a molecular weight of 505.50 g/mol. Its IUPAC name is 1-[[4-[2-(2-fluoroethoxy)ethoxy]-3-methoxyphenyl]methyl]-6,7-dimethoxyisoquinoline;oxalic acid.

Molecular Properties

Compound Name1-[[4-[2-(2-fluoroethoxy)ethoxy]-3-methoxyphenyl]methyl]-6,7-dimethoxyisoquinoline;oxalic acid
PubChem CID54576524
Molecular FormulaC25H28FNO9
Molecular Weight505.50 g/mol
Exact Mass505.17
IUPAC Name1-[[4-[2-(2-fluoroethoxy)ethoxy]-3-methoxyphenyl]methyl]-6,7-dimethoxyisoquinoline;oxalic acid
SMILESCOc1cc2ccnc(Cc3ccc(OCCOCCF)c(OC)c3)c2cc1OC.O=C(O)C(=O)O
InChIInChI=1S/C23H26FNO5.C2H2O4/c1-26-21-13-16(4-5-20(21)30-11-10-29-9-7-24)12-19-18-15-23(28-3)22(27-2)14-17(18)6-8-25-19;3-1(4)2(5)6/h4-6,8,13-15H,7,9-12H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyAEMDZDYBQVQFFL-UHFFFAOYSA-N
XLogP3.37
TPSA133.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.50
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[2-(2-fluoroethoxy)ethoxy]-3-methoxyphenyl]methyl]-6,7-dimethoxyisoquinoline;oxalic acid?
The IUPAC name of 1-[[4-[2-(2-fluoroethoxy)ethoxy]-3-methoxyphenyl]methyl]-6,7-dimethoxyisoquinoline;oxalic acid (CID 54576524) is 1-[[4-[2-(2-fluoroethoxy)ethoxy]-3-methoxyphenyl]methyl]-6,7-dimethoxyisoquinoline;oxalic acid.
What is the SMILES notation for 1-[[4-[2-(2-fluoroethoxy)ethoxy]-3-methoxyphenyl]methyl]-6,7-dimethoxyisoquinoline;oxalic acid?
The canonical SMILES for 1-[[4-[2-(2-fluoroethoxy)ethoxy]-3-methoxyphenyl]methyl]-6,7-dimethoxyisoquinoline;oxalic acid is COc1cc2ccnc(Cc3ccc(OCCOCCF)c(OC)c3)c2cc1OC.O=C(O)C(=O)O.
What is the InChIKey of 1-[[4-[2-(2-fluoroethoxy)ethoxy]-3-methoxyphenyl]methyl]-6,7-dimethoxyisoquinoline;oxalic acid?
The InChIKey is AEMDZDYBQVQFFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FNO5.C2H2O4/c1-26-21-13-16(4-5-20(21)30-11-10-29-9-7-24)12-19-18-15-23(28-3)22(27-2)14-17(18)6-8-25-19;3-1(4)2(5)6/h4-6,8,13-15H,7,9-12H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of 1-[[4-[2-(2-fluoroethoxy)ethoxy]-3-methoxyphenyl]methyl]-6,7-dimethoxyisoquinoline;oxalic acid?
1-[[4-[2-(2-fluoroethoxy)ethoxy]-3-methoxyphenyl]methyl]-6,7-dimethoxyisoquinoline;oxalic acid has a molecular weight of 505.50 g/mol, XLogP of 3.37, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[2-(2-fluoroethoxy)ethoxy]-3-methoxyphenyl]methyl]-6,7-dimethoxyisoquinoline;oxalic acid is sourced from PubChem (CID 54576524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).