2-[6-[2-(4,4-diethyl-7-methyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]acetic acid

C22H24N2O3 — CID 18322078

IUPAC2-[6-[2-(4,4-diethyl-7-methyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]acetic acid
SMILESCCC1(CC)CCOc2cc(C)c(C#Cc3ccc(CC(=O)O)nn3)cc21
InChIInChI=1S/C22H24N2O3/c1-4-22(5-2)10-11-27-20-12-15(3)16(13-19(20)22)6-7-17-8-9-18(24-23-17)14-21(25)26/h8-9,12-13H,4-5,10-11,14H2,1-3H3,(H,25,26)
InChIKeyJAIGHSOPRYRGSJ-UHFFFAOYSA-N
MW364.45 g/mol
LogP3.65
Rot. Bonds4

About 2-[6-[2-(4,4-diethyl-7-methyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]acetic acid

2-[6-[2-(4,4-diethyl-7-methyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]acetic acid (PubChem CID 18322078) has the molecular formula C22H24N2O3 and a molecular weight of 364.45 g/mol. Its IUPAC name is 2-[6-[2-(4,4-diethyl-7-methyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[2-(4,4-diethyl-7-methyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]acetic acid
PubChem CID18322078
Molecular FormulaC22H24N2O3
Molecular Weight364.45 g/mol
Exact Mass364.18
IUPAC Name2-[6-[2-(4,4-diethyl-7-methyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]acetic acid
SMILESCCC1(CC)CCOc2cc(C)c(C#Cc3ccc(CC(=O)O)nn3)cc21
InChIInChI=1S/C22H24N2O3/c1-4-22(5-2)10-11-27-20-12-15(3)16(13-19(20)22)6-7-17-8-9-18(24-23-17)14-21(25)26/h8-9,12-13H,4-5,10-11,14H2,1-3H3,(H,25,26)
InChIKeyJAIGHSOPRYRGSJ-UHFFFAOYSA-N
XLogP3.65
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 53.65
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-7-methyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]acetic acid?
The IUPAC name of 2-[6-[2-(4,4-diethyl-7-methyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]acetic acid (CID 18322078) is 2-[6-[2-(4,4-diethyl-7-methyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]acetic acid.
What is the SMILES notation for 2-[6-[2-(4,4-diethyl-7-methyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]acetic acid?
The canonical SMILES for 2-[6-[2-(4,4-diethyl-7-methyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]acetic acid is CCC1(CC)CCOc2cc(C)c(C#Cc3ccc(CC(=O)O)nn3)cc21.
What is the InChIKey of 2-[6-[2-(4,4-diethyl-7-methyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]acetic acid?
The InChIKey is JAIGHSOPRYRGSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3/c1-4-22(5-2)10-11-27-20-12-15(3)16(13-19(20)22)6-7-17-8-9-18(24-23-17)14-21(25)26/h8-9,12-13H,4-5,10-11,14H2,1-3H3,(H,25,26).
What are the key properties of 2-[6-[2-(4,4-diethyl-7-methyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]acetic acid?
2-[6-[2-(4,4-diethyl-7-methyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]acetic acid has a molecular weight of 364.45 g/mol, XLogP of 3.65, 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-7-methyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]acetic acid is sourced from PubChem (CID 18322078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).