2-[2-[4-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-2-carbonyl]-3-fluorophenoxy]ethoxy]acetic acid

C24H27FN2O7 — CID 59021406

IUPAC2-[2-[4-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-2-carbonyl]-3-fluorophenoxy]ethoxy]acetic acid
SMILESCCOc1cc(C2=NN(C(=O)c3ccc(OCCOCC(=O)O)cc3F)CCC2)ccc1OC
InChIInChI=1S/C24H27FN2O7/c1-3-33-22-13-16(6-9-21(22)31-2)20-5-4-10-27(26-20)24(30)18-8-7-17(14-19(18)25)34-12-11-32-15-23(28)29/h6-9,13-14H,3-5,10-12,15H2,1-2H3,(H,28,29)
InChIKeyISFUAZFPCYIDDC-UHFFFAOYSA-N
MW474.49 g/mol
LogP3.35
Rot. Bonds11

About 2-[2-[4-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-2-carbonyl]-3-fluorophenoxy]ethoxy]acetic acid

2-[2-[4-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-2-carbonyl]-3-fluorophenoxy]ethoxy]acetic acid (PubChem CID 59021406) has the molecular formula C24H27FN2O7 and a molecular weight of 474.49 g/mol. Its IUPAC name is 2-[2-[4-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-2-carbonyl]-3-fluorophenoxy]ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[4-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-2-carbonyl]-3-fluorophenoxy]ethoxy]acetic acid
PubChem CID59021406
Molecular FormulaC24H27FN2O7
Molecular Weight474.49 g/mol
Exact Mass474.18
IUPAC Name2-[2-[4-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-2-carbonyl]-3-fluorophenoxy]ethoxy]acetic acid
SMILESCCOc1cc(C2=NN(C(=O)c3ccc(OCCOCC(=O)O)cc3F)CCC2)ccc1OC
InChIInChI=1S/C24H27FN2O7/c1-3-33-22-13-16(6-9-21(22)31-2)20-5-4-10-27(26-20)24(30)18-8-7-17(14-19(18)25)34-12-11-32-15-23(28)29/h6-9,13-14H,3-5,10-12,15H2,1-2H3,(H,28,29)
InChIKeyISFUAZFPCYIDDC-UHFFFAOYSA-N
XLogP3.35
TPSA106.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.49
LogP ≤ 53.35
H-Bond Donors ≤ 51
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 2-[2-[4-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-2-carbonyl]-3-fluorophenoxy]ethoxy]acetic acid?
The IUPAC name of 2-[2-[4-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-2-carbonyl]-3-fluorophenoxy]ethoxy]acetic acid (CID 59021406) is 2-[2-[4-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-2-carbonyl]-3-fluorophenoxy]ethoxy]acetic acid.
What is the SMILES notation for 2-[2-[4-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-2-carbonyl]-3-fluorophenoxy]ethoxy]acetic acid?
The canonical SMILES for 2-[2-[4-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-2-carbonyl]-3-fluorophenoxy]ethoxy]acetic acid is CCOc1cc(C2=NN(C(=O)c3ccc(OCCOCC(=O)O)cc3F)CCC2)ccc1OC.
What is the InChIKey of 2-[2-[4-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-2-carbonyl]-3-fluorophenoxy]ethoxy]acetic acid?
The InChIKey is ISFUAZFPCYIDDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN2O7/c1-3-33-22-13-16(6-9-21(22)31-2)20-5-4-10-27(26-20)24(30)18-8-7-17(14-19(18)25)34-12-11-32-15-23(28)29/h6-9,13-14H,3-5,10-12,15H2,1-2H3,(H,28,29).
What are the key properties of 2-[2-[4-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-2-carbonyl]-3-fluorophenoxy]ethoxy]acetic acid?
2-[2-[4-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-2-carbonyl]-3-fluorophenoxy]ethoxy]acetic acid has a molecular weight of 474.49 g/mol, XLogP of 3.35, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-2-carbonyl]-3-fluorophenoxy]ethoxy]acetic acid is sourced from PubChem (CID 59021406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).