4-fluoro-3-[[6-methoxy-7-(2-methoxyethoxy)cinnolin-4-yl]amino]phenol

C18H18FN3O4 — CID 139832929

IUPAC4-fluoro-3-[[6-methoxy-7-(2-methoxyethoxy)cinnolin-4-yl]amino]phenol
SMILESCOCCOc1cc2nncc(Nc3cc(O)ccc3F)c2cc1OC
InChIInChI=1S/C18H18FN3O4/c1-24-5-6-26-18-9-14-12(8-17(18)25-2)16(10-20-22-14)21-15-7-11(23)3-4-13(15)19/h3-4,7-10,23H,5-6H2,1-2H3,(H,21,22)
InChIKeyGJOQNMRTLOIUOB-UHFFFAOYSA-N
MW359.36 g/mol
LogP3.25
Rot. Bonds7

About 4-fluoro-3-[[6-methoxy-7-(2-methoxyethoxy)cinnolin-4-yl]amino]phenol

4-fluoro-3-[[6-methoxy-7-(2-methoxyethoxy)cinnolin-4-yl]amino]phenol (PubChem CID 139832929) has the molecular formula C18H18FN3O4 and a molecular weight of 359.36 g/mol. Its IUPAC name is 4-fluoro-3-[[6-methoxy-7-(2-methoxyethoxy)cinnolin-4-yl]amino]phenol.

Molecular Properties

Compound Name4-fluoro-3-[[6-methoxy-7-(2-methoxyethoxy)cinnolin-4-yl]amino]phenol
PubChem CID139832929
Molecular FormulaC18H18FN3O4
Molecular Weight359.36 g/mol
Exact Mass359.13
IUPAC Name4-fluoro-3-[[6-methoxy-7-(2-methoxyethoxy)cinnolin-4-yl]amino]phenol
SMILESCOCCOc1cc2nncc(Nc3cc(O)ccc3F)c2cc1OC
InChIInChI=1S/C18H18FN3O4/c1-24-5-6-26-18-9-14-12(8-17(18)25-2)16(10-20-22-14)21-15-7-11(23)3-4-13(15)19/h3-4,7-10,23H,5-6H2,1-2H3,(H,21,22)
InChIKeyGJOQNMRTLOIUOB-UHFFFAOYSA-N
XLogP3.25
TPSA85.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.36
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[[6-methoxy-7-(2-methoxyethoxy)cinnolin-4-yl]amino]phenol?
The IUPAC name of 4-fluoro-3-[[6-methoxy-7-(2-methoxyethoxy)cinnolin-4-yl]amino]phenol (CID 139832929) is 4-fluoro-3-[[6-methoxy-7-(2-methoxyethoxy)cinnolin-4-yl]amino]phenol.
What is the SMILES notation for 4-fluoro-3-[[6-methoxy-7-(2-methoxyethoxy)cinnolin-4-yl]amino]phenol?
The canonical SMILES for 4-fluoro-3-[[6-methoxy-7-(2-methoxyethoxy)cinnolin-4-yl]amino]phenol is COCCOc1cc2nncc(Nc3cc(O)ccc3F)c2cc1OC.
What is the InChIKey of 4-fluoro-3-[[6-methoxy-7-(2-methoxyethoxy)cinnolin-4-yl]amino]phenol?
The InChIKey is GJOQNMRTLOIUOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O4/c1-24-5-6-26-18-9-14-12(8-17(18)25-2)16(10-20-22-14)21-15-7-11(23)3-4-13(15)19/h3-4,7-10,23H,5-6H2,1-2H3,(H,21,22).
What are the key properties of 4-fluoro-3-[[6-methoxy-7-(2-methoxyethoxy)cinnolin-4-yl]amino]phenol?
4-fluoro-3-[[6-methoxy-7-(2-methoxyethoxy)cinnolin-4-yl]amino]phenol has a molecular weight of 359.36 g/mol, XLogP of 3.25, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[[6-methoxy-7-(2-methoxyethoxy)cinnolin-4-yl]amino]phenol is sourced from PubChem (CID 139832929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).