5-pyridazin-3-yl-7-(4,4,7-trimethyl-2,3-dihydrochromen-6-yl)hept-6-ynoic acid

C23H26N2O3 — CID 57022176

IUPAC5-pyridazin-3-yl-7-(4,4,7-trimethyl-2,3-dihydrochromen-6-yl)hept-6-ynoic acid
SMILESCc1cc2c(cc1C#CC(CCCC(=O)O)c1cccnn1)C(C)(C)CCO2
InChIInChI=1S/C23H26N2O3/c1-16-14-21-19(23(2,3)11-13-28-21)15-18(16)10-9-17(6-4-8-22(26)27)20-7-5-12-24-25-20/h5,7,12,14-15,17H,4,6,8,11,13H2,1-3H3,(H,26,27)
InChIKeyAZEGXDONEAMTIT-UHFFFAOYSA-N
MW378.47 g/mol
LogP4.24
Rot. Bonds5

About 5-pyridazin-3-yl-7-(4,4,7-trimethyl-2,3-dihydrochromen-6-yl)hept-6-ynoic acid

5-pyridazin-3-yl-7-(4,4,7-trimethyl-2,3-dihydrochromen-6-yl)hept-6-ynoic acid (PubChem CID 57022176) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is 5-pyridazin-3-yl-7-(4,4,7-trimethyl-2,3-dihydrochromen-6-yl)hept-6-ynoic acid.

Molecular Properties

Compound Name5-pyridazin-3-yl-7-(4,4,7-trimethyl-2,3-dihydrochromen-6-yl)hept-6-ynoic acid
PubChem CID57022176
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Name5-pyridazin-3-yl-7-(4,4,7-trimethyl-2,3-dihydrochromen-6-yl)hept-6-ynoic acid
SMILESCc1cc2c(cc1C#CC(CCCC(=O)O)c1cccnn1)C(C)(C)CCO2
InChIInChI=1S/C23H26N2O3/c1-16-14-21-19(23(2,3)11-13-28-21)15-18(16)10-9-17(6-4-8-22(26)27)20-7-5-12-24-25-20/h5,7,12,14-15,17H,4,6,8,11,13H2,1-3H3,(H,26,27)
InChIKeyAZEGXDONEAMTIT-UHFFFAOYSA-N
XLogP4.24
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 ≤ 54.24
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 5-pyridazin-3-yl-7-(4,4,7-trimethyl-2,3-dihydrochromen-6-yl)hept-6-ynoic acid?
The IUPAC name of 5-pyridazin-3-yl-7-(4,4,7-trimethyl-2,3-dihydrochromen-6-yl)hept-6-ynoic acid (CID 57022176) is 5-pyridazin-3-yl-7-(4,4,7-trimethyl-2,3-dihydrochromen-6-yl)hept-6-ynoic acid.
What is the SMILES notation for 5-pyridazin-3-yl-7-(4,4,7-trimethyl-2,3-dihydrochromen-6-yl)hept-6-ynoic acid?
The canonical SMILES for 5-pyridazin-3-yl-7-(4,4,7-trimethyl-2,3-dihydrochromen-6-yl)hept-6-ynoic acid is Cc1cc2c(cc1C#CC(CCCC(=O)O)c1cccnn1)C(C)(C)CCO2.
What is the InChIKey of 5-pyridazin-3-yl-7-(4,4,7-trimethyl-2,3-dihydrochromen-6-yl)hept-6-ynoic acid?
The InChIKey is AZEGXDONEAMTIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3/c1-16-14-21-19(23(2,3)11-13-28-21)15-18(16)10-9-17(6-4-8-22(26)27)20-7-5-12-24-25-20/h5,7,12,14-15,17H,4,6,8,11,13H2,1-3H3,(H,26,27).
What are the key properties of 5-pyridazin-3-yl-7-(4,4,7-trimethyl-2,3-dihydrochromen-6-yl)hept-6-ynoic acid?
5-pyridazin-3-yl-7-(4,4,7-trimethyl-2,3-dihydrochromen-6-yl)hept-6-ynoic acid has a molecular weight of 378.47 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pyridazin-3-yl-7-(4,4,7-trimethyl-2,3-dihydrochromen-6-yl)hept-6-ynoic acid is sourced from PubChem (CID 57022176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).