6-[3-(4-methoxyoxan-4-yl)prop-2-enoxymethyl]-1-methylquinolin-2-one

C20H25NO4 — CID 18964038

IUPAC6-[3-(4-methoxyoxan-4-yl)prop-2-enoxymethyl]-1-methylquinolin-2-one
SMILESCOC1(C=CCOCc2ccc3c(ccc(=O)n3C)c2)CCOCC1
InChIInChI=1S/C20H25NO4/c1-21-18-6-4-16(14-17(18)5-7-19(21)22)15-25-11-3-8-20(23-2)9-12-24-13-10-20/h3-8,14H,9-13,15H2,1-2H3
InChIKeyLRHJTKLMVSPGKH-UHFFFAOYSA-N
MW343.42 g/mol
LogP2.81
Rot. Bonds6

About 6-[3-(4-methoxyoxan-4-yl)prop-2-enoxymethyl]-1-methylquinolin-2-one

6-[3-(4-methoxyoxan-4-yl)prop-2-enoxymethyl]-1-methylquinolin-2-one (PubChem CID 18964038) has the molecular formula C20H25NO4 and a molecular weight of 343.42 g/mol. Its IUPAC name is 6-[3-(4-methoxyoxan-4-yl)prop-2-enoxymethyl]-1-methylquinolin-2-one.

Molecular Properties

Compound Name6-[3-(4-methoxyoxan-4-yl)prop-2-enoxymethyl]-1-methylquinolin-2-one
PubChem CID18964038
Molecular FormulaC20H25NO4
Molecular Weight343.42 g/mol
Exact Mass343.18
IUPAC Name6-[3-(4-methoxyoxan-4-yl)prop-2-enoxymethyl]-1-methylquinolin-2-one
SMILESCOC1(C=CCOCc2ccc3c(ccc(=O)n3C)c2)CCOCC1
InChIInChI=1S/C20H25NO4/c1-21-18-6-4-16(14-17(18)5-7-19(21)22)15-25-11-3-8-20(23-2)9-12-24-13-10-20/h3-8,14H,9-13,15H2,1-2H3
InChIKeyLRHJTKLMVSPGKH-UHFFFAOYSA-N
XLogP2.81
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(4-methoxyoxan-4-yl)prop-2-enoxymethyl]-1-methylquinolin-2-one?
The IUPAC name of 6-[3-(4-methoxyoxan-4-yl)prop-2-enoxymethyl]-1-methylquinolin-2-one (CID 18964038) is 6-[3-(4-methoxyoxan-4-yl)prop-2-enoxymethyl]-1-methylquinolin-2-one.
What is the SMILES notation for 6-[3-(4-methoxyoxan-4-yl)prop-2-enoxymethyl]-1-methylquinolin-2-one?
The canonical SMILES for 6-[3-(4-methoxyoxan-4-yl)prop-2-enoxymethyl]-1-methylquinolin-2-one is COC1(C=CCOCc2ccc3c(ccc(=O)n3C)c2)CCOCC1.
What is the InChIKey of 6-[3-(4-methoxyoxan-4-yl)prop-2-enoxymethyl]-1-methylquinolin-2-one?
The InChIKey is LRHJTKLMVSPGKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO4/c1-21-18-6-4-16(14-17(18)5-7-19(21)22)15-25-11-3-8-20(23-2)9-12-24-13-10-20/h3-8,14H,9-13,15H2,1-2H3.
What are the key properties of 6-[3-(4-methoxyoxan-4-yl)prop-2-enoxymethyl]-1-methylquinolin-2-one?
6-[3-(4-methoxyoxan-4-yl)prop-2-enoxymethyl]-1-methylquinolin-2-one has a molecular weight of 343.42 g/mol, XLogP of 2.81, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(4-methoxyoxan-4-yl)prop-2-enoxymethyl]-1-methylquinolin-2-one is sourced from PubChem (CID 18964038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).