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

C23H26N2O3 — CID 18322113

IUPAC2-[6-[2-(4,4,7-triethyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]acetic acid
SMILESCCc1cc2c(cc1C#Cc1ccc(CC(=O)O)nn1)C(CC)(CC)CCO2
InChIInChI=1S/C23H26N2O3/c1-4-16-14-21-20(23(5-2,6-3)11-12-28-21)13-17(16)7-8-18-9-10-19(25-24-18)15-22(26)27/h9-10,13-14H,4-6,11-12,15H2,1-3H3,(H,26,27)
InChIKeyMQRVEYYDQLBSSY-UHFFFAOYSA-N
MW378.47 g/mol
LogP3.91
Rot. Bonds5

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

2-[6-[2-(4,4,7-triethyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]acetic acid (PubChem CID 18322113) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is 2-[6-[2-(4,4,7-triethyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[2-(4,4,7-triethyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]acetic acid
PubChem CID18322113
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Name2-[6-[2-(4,4,7-triethyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]acetic acid
SMILESCCc1cc2c(cc1C#Cc1ccc(CC(=O)O)nn1)C(CC)(CC)CCO2
InChIInChI=1S/C23H26N2O3/c1-4-16-14-21-20(23(5-2,6-3)11-12-28-21)13-17(16)7-8-18-9-10-19(25-24-18)15-22(26)27/h9-10,13-14H,4-6,11-12,15H2,1-3H3,(H,26,27)
InChIKeyMQRVEYYDQLBSSY-UHFFFAOYSA-N
XLogP3.91
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 53.91
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-(4,4,7-triethyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]acetic acid?
The IUPAC name of 2-[6-[2-(4,4,7-triethyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]acetic acid (CID 18322113) is 2-[6-[2-(4,4,7-triethyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]acetic acid.
What is the SMILES notation for 2-[6-[2-(4,4,7-triethyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]acetic acid?
The canonical SMILES for 2-[6-[2-(4,4,7-triethyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]acetic acid is CCc1cc2c(cc1C#Cc1ccc(CC(=O)O)nn1)C(CC)(CC)CCO2.
What is the InChIKey of 2-[6-[2-(4,4,7-triethyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]acetic acid?
The InChIKey is MQRVEYYDQLBSSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3/c1-4-16-14-21-20(23(5-2,6-3)11-12-28-21)13-17(16)7-8-18-9-10-19(25-24-18)15-22(26)27/h9-10,13-14H,4-6,11-12,15H2,1-3H3,(H,26,27).
What are the key properties of 2-[6-[2-(4,4,7-triethyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]acetic acid?
2-[6-[2-(4,4,7-triethyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]acetic acid has a molecular weight of 378.47 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-(4,4,7-triethyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]acetic acid is sourced from PubChem (CID 18322113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).