ethyl 2-[5-[2-(4,4-dimethyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]acetate

C21H22N2O3 — CID 18961772

IUPACethyl 2-[5-[2-(4,4-dimethyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]acetate
SMILESCCOC(=O)Cc1cc(C#Cc2ccc3c(c2)C(C)(C)CCO3)cnn1
InChIInChI=1S/C21H22N2O3/c1-4-25-20(24)13-17-11-16(14-22-23-17)6-5-15-7-8-19-18(12-15)21(2,3)9-10-26-19/h7-8,11-12,14H,4,9-10,13H2,1-3H3
InChIKeyBQYFJTSNAQNDHA-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.04
Rot. Bonds3

About ethyl 2-[5-[2-(4,4-dimethyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]acetate

ethyl 2-[5-[2-(4,4-dimethyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]acetate (PubChem CID 18961772) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is ethyl 2-[5-[2-(4,4-dimethyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[2-(4,4-dimethyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]acetate
PubChem CID18961772
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Nameethyl 2-[5-[2-(4,4-dimethyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]acetate
SMILESCCOC(=O)Cc1cc(C#Cc2ccc3c(c2)C(C)(C)CCO3)cnn1
InChIInChI=1S/C21H22N2O3/c1-4-25-20(24)13-17-11-16(14-22-23-17)6-5-15-7-8-19-18(12-15)21(2,3)9-10-26-19/h7-8,11-12,14H,4,9-10,13H2,1-3H3
InChIKeyBQYFJTSNAQNDHA-UHFFFAOYSA-N
XLogP3.04
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 ethyl 2-[5-[2-(4,4-dimethyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]acetate?
The IUPAC name of ethyl 2-[5-[2-(4,4-dimethyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]acetate (CID 18961772) is ethyl 2-[5-[2-(4,4-dimethyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[5-[2-(4,4-dimethyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]acetate?
The canonical SMILES for ethyl 2-[5-[2-(4,4-dimethyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]acetate is CCOC(=O)Cc1cc(C#Cc2ccc3c(c2)C(C)(C)CCO3)cnn1.
What is the InChIKey of ethyl 2-[5-[2-(4,4-dimethyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]acetate?
The InChIKey is BQYFJTSNAQNDHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-4-25-20(24)13-17-11-16(14-22-23-17)6-5-15-7-8-19-18(12-15)21(2,3)9-10-26-19/h7-8,11-12,14H,4,9-10,13H2,1-3H3.
What are the key properties of ethyl 2-[5-[2-(4,4-dimethyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]acetate?
ethyl 2-[5-[2-(4,4-dimethyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]acetate has a molecular weight of 350.42 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[2-(4,4-dimethyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]acetate is sourced from PubChem (CID 18961772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).