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

C27H34N2O3 — CID 18322090

IUPAC2-[6-[2-(4,4-diethyl-7-hexyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]acetic acid
SMILESCCCCCCc1cc2c(cc1C#Cc1ccc(CC(=O)O)nn1)C(CC)(CC)CCO2
InChIInChI=1S/C27H34N2O3/c1-4-7-8-9-10-20-18-25-24(27(5-2,6-3)15-16-32-25)17-21(20)11-12-22-13-14-23(29-28-22)19-26(30)31/h13-14,17-18H,4-10,15-16,19H2,1-3H3,(H,30,31)
InChIKeyRUMMVNLNZVTFLS-UHFFFAOYSA-N
MW434.58 g/mol
LogP5.47
Rot. Bonds9

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

2-[6-[2-(4,4-diethyl-7-hexyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]acetic acid (PubChem CID 18322090) has the molecular formula C27H34N2O3 and a molecular weight of 434.58 g/mol. Its IUPAC name is 2-[6-[2-(4,4-diethyl-7-hexyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[2-(4,4-diethyl-7-hexyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]acetic acid
PubChem CID18322090
Molecular FormulaC27H34N2O3
Molecular Weight434.58 g/mol
Exact Mass434.26
IUPAC Name2-[6-[2-(4,4-diethyl-7-hexyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]acetic acid
SMILESCCCCCCc1cc2c(cc1C#Cc1ccc(CC(=O)O)nn1)C(CC)(CC)CCO2
InChIInChI=1S/C27H34N2O3/c1-4-7-8-9-10-20-18-25-24(27(5-2,6-3)15-16-32-25)17-21(20)11-12-22-13-14-23(29-28-22)19-26(30)31/h13-14,17-18H,4-10,15-16,19H2,1-3H3,(H,30,31)
InChIKeyRUMMVNLNZVTFLS-UHFFFAOYSA-N
XLogP5.47
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.58
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-[6-[2-(4,4-diethyl-7-hexyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]acetic acid?
The IUPAC name of 2-[6-[2-(4,4-diethyl-7-hexyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]acetic acid (CID 18322090) is 2-[6-[2-(4,4-diethyl-7-hexyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]acetic acid.
What is the SMILES notation for 2-[6-[2-(4,4-diethyl-7-hexyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]acetic acid?
The canonical SMILES for 2-[6-[2-(4,4-diethyl-7-hexyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]acetic acid is CCCCCCc1cc2c(cc1C#Cc1ccc(CC(=O)O)nn1)C(CC)(CC)CCO2.
What is the InChIKey of 2-[6-[2-(4,4-diethyl-7-hexyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]acetic acid?
The InChIKey is RUMMVNLNZVTFLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O3/c1-4-7-8-9-10-20-18-25-24(27(5-2,6-3)15-16-32-25)17-21(20)11-12-22-13-14-23(29-28-22)19-26(30)31/h13-14,17-18H,4-10,15-16,19H2,1-3H3,(H,30,31).
What are the key properties of 2-[6-[2-(4,4-diethyl-7-hexyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]acetic acid?
2-[6-[2-(4,4-diethyl-7-hexyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]acetic acid has a molecular weight of 434.58 g/mol, XLogP of 5.47, 9 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-hexyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]acetic acid is sourced from PubChem (CID 18322090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).