1-[3-(7-methoxy-1,3-benzodioxol-5-yl)propanoyl]-2,3-dihydropyridin-6-one

C16H17NO5 — CID 14782641

IUPAC1-[3-(7-methoxy-1,3-benzodioxol-5-yl)propanoyl]-2,3-dihydropyridin-6-one
SMILESCOc1cc(CCC(=O)N2CCC=CC2=O)cc2c1OCO2
InChIInChI=1S/C16H17NO5/c1-20-12-8-11(9-13-16(12)22-10-21-13)5-6-15(19)17-7-3-2-4-14(17)18/h2,4,8-9H,3,5-7,10H2,1H3
InChIKeyFVDNFBPSWOROKM-UHFFFAOYSA-N
MW303.31 g/mol
LogP1.67
Rot. Bonds4

About 1-[3-(7-methoxy-1,3-benzodioxol-5-yl)propanoyl]-2,3-dihydropyridin-6-one

1-[3-(7-methoxy-1,3-benzodioxol-5-yl)propanoyl]-2,3-dihydropyridin-6-one (PubChem CID 14782641) has the molecular formula C16H17NO5 and a molecular weight of 303.31 g/mol. Its IUPAC name is 1-[3-(7-methoxy-1,3-benzodioxol-5-yl)propanoyl]-2,3-dihydropyridin-6-one.

Molecular Properties

Compound Name1-[3-(7-methoxy-1,3-benzodioxol-5-yl)propanoyl]-2,3-dihydropyridin-6-one
PubChem CID14782641
Molecular FormulaC16H17NO5
Molecular Weight303.31 g/mol
Exact Mass303.11
IUPAC Name1-[3-(7-methoxy-1,3-benzodioxol-5-yl)propanoyl]-2,3-dihydropyridin-6-one
SMILESCOc1cc(CCC(=O)N2CCC=CC2=O)cc2c1OCO2
InChIInChI=1S/C16H17NO5/c1-20-12-8-11(9-13-16(12)22-10-21-13)5-6-15(19)17-7-3-2-4-14(17)18/h2,4,8-9H,3,5-7,10H2,1H3
InChIKeyFVDNFBPSWOROKM-UHFFFAOYSA-N
XLogP1.67
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(7-methoxy-1,3-benzodioxol-5-yl)propanoyl]-2,3-dihydropyridin-6-one?
The IUPAC name of 1-[3-(7-methoxy-1,3-benzodioxol-5-yl)propanoyl]-2,3-dihydropyridin-6-one (CID 14782641) is 1-[3-(7-methoxy-1,3-benzodioxol-5-yl)propanoyl]-2,3-dihydropyridin-6-one.
What is the SMILES notation for 1-[3-(7-methoxy-1,3-benzodioxol-5-yl)propanoyl]-2,3-dihydropyridin-6-one?
The canonical SMILES for 1-[3-(7-methoxy-1,3-benzodioxol-5-yl)propanoyl]-2,3-dihydropyridin-6-one is COc1cc(CCC(=O)N2CCC=CC2=O)cc2c1OCO2.
What is the InChIKey of 1-[3-(7-methoxy-1,3-benzodioxol-5-yl)propanoyl]-2,3-dihydropyridin-6-one?
The InChIKey is FVDNFBPSWOROKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO5/c1-20-12-8-11(9-13-16(12)22-10-21-13)5-6-15(19)17-7-3-2-4-14(17)18/h2,4,8-9H,3,5-7,10H2,1H3.
What are the key properties of 1-[3-(7-methoxy-1,3-benzodioxol-5-yl)propanoyl]-2,3-dihydropyridin-6-one?
1-[3-(7-methoxy-1,3-benzodioxol-5-yl)propanoyl]-2,3-dihydropyridin-6-one has a molecular weight of 303.31 g/mol, XLogP of 1.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(7-methoxy-1,3-benzodioxol-5-yl)propanoyl]-2,3-dihydropyridin-6-one is sourced from PubChem (CID 14782641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).