ethyl 5-[6-[2-(4,4-diethyl-7-methyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]pentanoate

C27H34N2O3 — CID 18322134

IUPACethyl 5-[6-[2-(4,4-diethyl-7-methyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]pentanoate
SMILESCCOC(=O)CCCCc1ccc(C#Cc2cc3c(cc2C)OCCC3(CC)CC)nn1
InChIInChI=1S/C27H34N2O3/c1-5-27(6-2)16-17-32-25-18-20(4)21(19-24(25)27)12-13-23-15-14-22(28-29-23)10-8-9-11-26(30)31-7-3/h14-15,18-19H,5-11,16-17H2,1-4H3
InChIKeyCNHWXFRIONMGQG-UHFFFAOYSA-N
MW434.58 g/mol
LogP5.30
Rot. Bonds8

About ethyl 5-[6-[2-(4,4-diethyl-7-methyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]pentanoate

ethyl 5-[6-[2-(4,4-diethyl-7-methyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]pentanoate (PubChem CID 18322134) has the molecular formula C27H34N2O3 and a molecular weight of 434.58 g/mol. Its IUPAC name is ethyl 5-[6-[2-(4,4-diethyl-7-methyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]pentanoate.

Molecular Properties

Compound Nameethyl 5-[6-[2-(4,4-diethyl-7-methyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]pentanoate
PubChem CID18322134
Molecular FormulaC27H34N2O3
Molecular Weight434.58 g/mol
Exact Mass434.26
IUPAC Nameethyl 5-[6-[2-(4,4-diethyl-7-methyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]pentanoate
SMILESCCOC(=O)CCCCc1ccc(C#Cc2cc3c(cc2C)OCCC3(CC)CC)nn1
InChIInChI=1S/C27H34N2O3/c1-5-27(6-2)16-17-32-25-18-20(4)21(19-24(25)27)12-13-23-15-14-22(28-29-23)10-8-9-11-26(30)31-7-3/h14-15,18-19H,5-11,16-17H2,1-4H3
InChIKeyCNHWXFRIONMGQG-UHFFFAOYSA-N
XLogP5.30
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.58
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[6-[2-(4,4-diethyl-7-methyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]pentanoate?
The IUPAC name of ethyl 5-[6-[2-(4,4-diethyl-7-methyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]pentanoate (CID 18322134) is ethyl 5-[6-[2-(4,4-diethyl-7-methyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]pentanoate.
What is the SMILES notation for ethyl 5-[6-[2-(4,4-diethyl-7-methyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]pentanoate?
The canonical SMILES for ethyl 5-[6-[2-(4,4-diethyl-7-methyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]pentanoate is CCOC(=O)CCCCc1ccc(C#Cc2cc3c(cc2C)OCCC3(CC)CC)nn1.
What is the InChIKey of ethyl 5-[6-[2-(4,4-diethyl-7-methyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]pentanoate?
The InChIKey is CNHWXFRIONMGQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O3/c1-5-27(6-2)16-17-32-25-18-20(4)21(19-24(25)27)12-13-23-15-14-22(28-29-23)10-8-9-11-26(30)31-7-3/h14-15,18-19H,5-11,16-17H2,1-4H3.
What are the key properties of ethyl 5-[6-[2-(4,4-diethyl-7-methyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]pentanoate?
ethyl 5-[6-[2-(4,4-diethyl-7-methyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]pentanoate has a molecular weight of 434.58 g/mol, XLogP of 5.30, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[6-[2-(4,4-diethyl-7-methyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]pentanoate is sourced from PubChem (CID 18322134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).