7-methoxy-3-[3-(3-pyridin-3-ylpropoxy)propyl]isochromen-1-one

C21H23NO4 — CID 127028466

IUPAC7-methoxy-3-[3-(3-pyridin-3-ylpropoxy)propyl]isochromen-1-one
SMILESCOc1ccc2cc(CCCOCCCc3cccnc3)oc(=O)c2c1
InChIInChI=1S/C21H23NO4/c1-24-18-9-8-17-13-19(26-21(23)20(17)14-18)7-4-12-25-11-3-6-16-5-2-10-22-15-16/h2,5,8-10,13-15H,3-4,6-7,11-12H2,1H3
InChIKeyAPLCIWKLTVKRSZ-UHFFFAOYSA-N
MW353.42 g/mol
LogP3.78
Rot. Bonds9

About 7-methoxy-3-[3-(3-pyridin-3-ylpropoxy)propyl]isochromen-1-one

7-methoxy-3-[3-(3-pyridin-3-ylpropoxy)propyl]isochromen-1-one (PubChem CID 127028466) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is 7-methoxy-3-[3-(3-pyridin-3-ylpropoxy)propyl]isochromen-1-one.

Molecular Properties

Compound Name7-methoxy-3-[3-(3-pyridin-3-ylpropoxy)propyl]isochromen-1-one
PubChem CID127028466
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name7-methoxy-3-[3-(3-pyridin-3-ylpropoxy)propyl]isochromen-1-one
SMILESCOc1ccc2cc(CCCOCCCc3cccnc3)oc(=O)c2c1
InChIInChI=1S/C21H23NO4/c1-24-18-9-8-17-13-19(26-21(23)20(17)14-18)7-4-12-25-11-3-6-16-5-2-10-22-15-16/h2,5,8-10,13-15H,3-4,6-7,11-12H2,1H3
InChIKeyAPLCIWKLTVKRSZ-UHFFFAOYSA-N
XLogP3.78
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-3-[3-(3-pyridin-3-ylpropoxy)propyl]isochromen-1-one?
The IUPAC name of 7-methoxy-3-[3-(3-pyridin-3-ylpropoxy)propyl]isochromen-1-one (CID 127028466) is 7-methoxy-3-[3-(3-pyridin-3-ylpropoxy)propyl]isochromen-1-one.
What is the SMILES notation for 7-methoxy-3-[3-(3-pyridin-3-ylpropoxy)propyl]isochromen-1-one?
The canonical SMILES for 7-methoxy-3-[3-(3-pyridin-3-ylpropoxy)propyl]isochromen-1-one is COc1ccc2cc(CCCOCCCc3cccnc3)oc(=O)c2c1.
What is the InChIKey of 7-methoxy-3-[3-(3-pyridin-3-ylpropoxy)propyl]isochromen-1-one?
The InChIKey is APLCIWKLTVKRSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4/c1-24-18-9-8-17-13-19(26-21(23)20(17)14-18)7-4-12-25-11-3-6-16-5-2-10-22-15-16/h2,5,8-10,13-15H,3-4,6-7,11-12H2,1H3.
What are the key properties of 7-methoxy-3-[3-(3-pyridin-3-ylpropoxy)propyl]isochromen-1-one?
7-methoxy-3-[3-(3-pyridin-3-ylpropoxy)propyl]isochromen-1-one has a molecular weight of 353.42 g/mol, XLogP of 3.78, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-3-[3-(3-pyridin-3-ylpropoxy)propyl]isochromen-1-one is sourced from PubChem (CID 127028466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).