2-[5-[2-(4,4,7-trimethyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]pentanoic acid

C23H26N2O3 — CID 18961761

IUPAC2-[5-[2-(4,4,7-trimethyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]pentanoic acid
SMILESCCCC(C(=O)O)c1cc(C#Cc2cc3c(cc2C)OCCC3(C)C)cnn1
InChIInChI=1S/C23H26N2O3/c1-5-6-18(22(26)27)20-12-16(14-24-25-20)7-8-17-13-19-21(11-15(17)2)28-10-9-23(19,3)4/h11-14,18H,5-6,9-10H2,1-4H3,(H,26,27)
InChIKeyGXPQCWZMYJVDTE-UHFFFAOYSA-N
MW378.47 g/mol
LogP4.21
Rot. Bonds4

About 2-[5-[2-(4,4,7-trimethyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]pentanoic acid

2-[5-[2-(4,4,7-trimethyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]pentanoic acid (PubChem CID 18961761) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is 2-[5-[2-(4,4,7-trimethyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]pentanoic acid.

Molecular Properties

Compound Name2-[5-[2-(4,4,7-trimethyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]pentanoic acid
PubChem CID18961761
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Name2-[5-[2-(4,4,7-trimethyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]pentanoic acid
SMILESCCCC(C(=O)O)c1cc(C#Cc2cc3c(cc2C)OCCC3(C)C)cnn1
InChIInChI=1S/C23H26N2O3/c1-5-6-18(22(26)27)20-12-16(14-24-25-20)7-8-17-13-19-21(11-15(17)2)28-10-9-23(19,3)4/h11-14,18H,5-6,9-10H2,1-4H3,(H,26,27)
InChIKeyGXPQCWZMYJVDTE-UHFFFAOYSA-N
XLogP4.21
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 54.21
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-[5-[2-(4,4,7-trimethyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]pentanoic acid?
The IUPAC name of 2-[5-[2-(4,4,7-trimethyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]pentanoic acid (CID 18961761) is 2-[5-[2-(4,4,7-trimethyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]pentanoic acid.
What is the SMILES notation for 2-[5-[2-(4,4,7-trimethyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]pentanoic acid?
The canonical SMILES for 2-[5-[2-(4,4,7-trimethyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]pentanoic acid is CCCC(C(=O)O)c1cc(C#Cc2cc3c(cc2C)OCCC3(C)C)cnn1.
What is the InChIKey of 2-[5-[2-(4,4,7-trimethyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]pentanoic acid?
The InChIKey is GXPQCWZMYJVDTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3/c1-5-6-18(22(26)27)20-12-16(14-24-25-20)7-8-17-13-19-21(11-15(17)2)28-10-9-23(19,3)4/h11-14,18H,5-6,9-10H2,1-4H3,(H,26,27).
What are the key properties of 2-[5-[2-(4,4,7-trimethyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]pentanoic acid?
2-[5-[2-(4,4,7-trimethyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]pentanoic acid has a molecular weight of 378.47 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(4,4,7-trimethyl-2,3-dihydrochromen-6-yl)ethynyl]pyridazin-3-yl]pentanoic acid is sourced from PubChem (CID 18961761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).