2-[8-(4-methoxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3,4-dihydro-2H-chromen-5-yl]propanoic acid

C20H23NO5 — CID 151451575

IUPAC2-[8-(4-methoxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3,4-dihydro-2H-chromen-5-yl]propanoic acid
SMILESCOc1cc(C)n(C)c(=O)c1-c1ccc(C(C)C(=O)O)c2c1OCCC2
InChIInChI=1S/C20H23NO5/c1-11-10-16(25-4)17(19(22)21(11)3)15-8-7-13(12(2)20(23)24)14-6-5-9-26-18(14)15/h7-8,10,12H,5-6,9H2,1-4H3,(H,23,24)
InChIKeyPGPDDISFIKUGBC-UHFFFAOYSA-N
MW357.41 g/mol
LogP2.88
Rot. Bonds4

About 2-[8-(4-methoxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3,4-dihydro-2H-chromen-5-yl]propanoic acid

2-[8-(4-methoxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3,4-dihydro-2H-chromen-5-yl]propanoic acid (PubChem CID 151451575) has the molecular formula C20H23NO5 and a molecular weight of 357.41 g/mol. Its IUPAC name is 2-[8-(4-methoxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3,4-dihydro-2H-chromen-5-yl]propanoic acid.

Molecular Properties

Compound Name2-[8-(4-methoxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3,4-dihydro-2H-chromen-5-yl]propanoic acid
PubChem CID151451575
Molecular FormulaC20H23NO5
Molecular Weight357.41 g/mol
Exact Mass357.16
IUPAC Name2-[8-(4-methoxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3,4-dihydro-2H-chromen-5-yl]propanoic acid
SMILESCOc1cc(C)n(C)c(=O)c1-c1ccc(C(C)C(=O)O)c2c1OCCC2
InChIInChI=1S/C20H23NO5/c1-11-10-16(25-4)17(19(22)21(11)3)15-8-7-13(12(2)20(23)24)14-6-5-9-26-18(14)15/h7-8,10,12H,5-6,9H2,1-4H3,(H,23,24)
InChIKeyPGPDDISFIKUGBC-UHFFFAOYSA-N
XLogP2.88
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[8-(4-methoxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3,4-dihydro-2H-chromen-5-yl]propanoic acid?
The IUPAC name of 2-[8-(4-methoxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3,4-dihydro-2H-chromen-5-yl]propanoic acid (CID 151451575) is 2-[8-(4-methoxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3,4-dihydro-2H-chromen-5-yl]propanoic acid.
What is the SMILES notation for 2-[8-(4-methoxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3,4-dihydro-2H-chromen-5-yl]propanoic acid?
The canonical SMILES for 2-[8-(4-methoxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3,4-dihydro-2H-chromen-5-yl]propanoic acid is COc1cc(C)n(C)c(=O)c1-c1ccc(C(C)C(=O)O)c2c1OCCC2.
What is the InChIKey of 2-[8-(4-methoxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3,4-dihydro-2H-chromen-5-yl]propanoic acid?
The InChIKey is PGPDDISFIKUGBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO5/c1-11-10-16(25-4)17(19(22)21(11)3)15-8-7-13(12(2)20(23)24)14-6-5-9-26-18(14)15/h7-8,10,12H,5-6,9H2,1-4H3,(H,23,24).
What are the key properties of 2-[8-(4-methoxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3,4-dihydro-2H-chromen-5-yl]propanoic acid?
2-[8-(4-methoxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3,4-dihydro-2H-chromen-5-yl]propanoic acid has a molecular weight of 357.41 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(4-methoxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3,4-dihydro-2H-chromen-5-yl]propanoic acid is sourced from PubChem (CID 151451575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).