2-[6-[2-(4,4-diethyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]acetic acid

C21H22N2O3 — CID 18321991

IUPAC2-[6-[2-(4,4-diethyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]acetic acid
SMILESCCC1(CC)CCOc2ccc(C#Cc3ccc(CC(=O)O)nn3)cc21
InChIInChI=1S/C21H22N2O3/c1-3-21(4-2)11-12-26-19-10-6-15(13-18(19)21)5-7-16-8-9-17(23-22-16)14-20(24)25/h6,8-10,13H,3-4,11-12,14H2,1-2H3,(H,24,25)
InChIKeyNQFFGSXIEUWHHR-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.34
Rot. Bonds4

About 2-[6-[2-(4,4-diethyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]acetic acid

2-[6-[2-(4,4-diethyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]acetic acid (PubChem CID 18321991) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is 2-[6-[2-(4,4-diethyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[2-(4,4-diethyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]acetic acid
PubChem CID18321991
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name2-[6-[2-(4,4-diethyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]acetic acid
SMILESCCC1(CC)CCOc2ccc(C#Cc3ccc(CC(=O)O)nn3)cc21
InChIInChI=1S/C21H22N2O3/c1-3-21(4-2)11-12-26-19-10-6-15(13-18(19)21)5-7-16-8-9-17(23-22-16)14-20(24)25/h6,8-10,13H,3-4,11-12,14H2,1-2H3,(H,24,25)
InChIKeyNQFFGSXIEUWHHR-UHFFFAOYSA-N
XLogP3.34
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-(4,4-diethyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]acetic acid?
The IUPAC name of 2-[6-[2-(4,4-diethyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]acetic acid (CID 18321991) is 2-[6-[2-(4,4-diethyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]acetic acid.
What is the SMILES notation for 2-[6-[2-(4,4-diethyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]acetic acid?
The canonical SMILES for 2-[6-[2-(4,4-diethyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]acetic acid is CCC1(CC)CCOc2ccc(C#Cc3ccc(CC(=O)O)nn3)cc21.
What is the InChIKey of 2-[6-[2-(4,4-diethyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]acetic acid?
The InChIKey is NQFFGSXIEUWHHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-3-21(4-2)11-12-26-19-10-6-15(13-18(19)21)5-7-16-8-9-17(23-22-16)14-20(24)25/h6,8-10,13H,3-4,11-12,14H2,1-2H3,(H,24,25).
What are the key properties of 2-[6-[2-(4,4-diethyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]acetic acid?
2-[6-[2-(4,4-diethyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]acetic acid has a molecular weight of 350.42 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-(4,4-diethyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]acetic acid is sourced from PubChem (CID 18321991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).