2-[(E)-4-hydroxy-4-(1-methylpyrrol-2-yl)but-1-enyl]-6-methoxy-3,5-dimethylpyran-4-one

C17H21NO4 — CID 56840117

IUPAC2-[(E)-4-hydroxy-4-(1-methylpyrrol-2-yl)but-1-enyl]-6-methoxy-3,5-dimethylpyran-4-one
SMILESCOc1oc(/C=C/CC(O)c2cccn2C)c(C)c(=O)c1C
InChIInChI=1S/C17H21NO4/c1-11-15(22-17(21-4)12(2)16(11)20)9-5-8-14(19)13-7-6-10-18(13)3/h5-7,9-10,14,19H,8H2,1-4H3/b9-5+
InChIKeyCGGVWDVCVRMJNU-WEVVVXLNSA-N
MW303.36 g/mol
LogP2.74
Rot. Bonds5

About 2-[(E)-4-hydroxy-4-(1-methylpyrrol-2-yl)but-1-enyl]-6-methoxy-3,5-dimethylpyran-4-one

2-[(E)-4-hydroxy-4-(1-methylpyrrol-2-yl)but-1-enyl]-6-methoxy-3,5-dimethylpyran-4-one (PubChem CID 56840117) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is 2-[(E)-4-hydroxy-4-(1-methylpyrrol-2-yl)but-1-enyl]-6-methoxy-3,5-dimethylpyran-4-one.

Molecular Properties

Compound Name2-[(E)-4-hydroxy-4-(1-methylpyrrol-2-yl)but-1-enyl]-6-methoxy-3,5-dimethylpyran-4-one
PubChem CID56840117
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name2-[(E)-4-hydroxy-4-(1-methylpyrrol-2-yl)but-1-enyl]-6-methoxy-3,5-dimethylpyran-4-one
SMILESCOc1oc(/C=C/CC(O)c2cccn2C)c(C)c(=O)c1C
InChIInChI=1S/C17H21NO4/c1-11-15(22-17(21-4)12(2)16(11)20)9-5-8-14(19)13-7-6-10-18(13)3/h5-7,9-10,14,19H,8H2,1-4H3/b9-5+
InChIKeyCGGVWDVCVRMJNU-WEVVVXLNSA-N
XLogP2.74
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-4-hydroxy-4-(1-methylpyrrol-2-yl)but-1-enyl]-6-methoxy-3,5-dimethylpyran-4-one?
The IUPAC name of 2-[(E)-4-hydroxy-4-(1-methylpyrrol-2-yl)but-1-enyl]-6-methoxy-3,5-dimethylpyran-4-one (CID 56840117) is 2-[(E)-4-hydroxy-4-(1-methylpyrrol-2-yl)but-1-enyl]-6-methoxy-3,5-dimethylpyran-4-one.
What is the SMILES notation for 2-[(E)-4-hydroxy-4-(1-methylpyrrol-2-yl)but-1-enyl]-6-methoxy-3,5-dimethylpyran-4-one?
The canonical SMILES for 2-[(E)-4-hydroxy-4-(1-methylpyrrol-2-yl)but-1-enyl]-6-methoxy-3,5-dimethylpyran-4-one is COc1oc(/C=C/CC(O)c2cccn2C)c(C)c(=O)c1C.
What is the InChIKey of 2-[(E)-4-hydroxy-4-(1-methylpyrrol-2-yl)but-1-enyl]-6-methoxy-3,5-dimethylpyran-4-one?
The InChIKey is CGGVWDVCVRMJNU-WEVVVXLNSA-N. The full InChI is InChI=1S/C17H21NO4/c1-11-15(22-17(21-4)12(2)16(11)20)9-5-8-14(19)13-7-6-10-18(13)3/h5-7,9-10,14,19H,8H2,1-4H3/b9-5+.
What are the key properties of 2-[(E)-4-hydroxy-4-(1-methylpyrrol-2-yl)but-1-enyl]-6-methoxy-3,5-dimethylpyran-4-one?
2-[(E)-4-hydroxy-4-(1-methylpyrrol-2-yl)but-1-enyl]-6-methoxy-3,5-dimethylpyran-4-one has a molecular weight of 303.36 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-4-hydroxy-4-(1-methylpyrrol-2-yl)but-1-enyl]-6-methoxy-3,5-dimethylpyran-4-one is sourced from PubChem (CID 56840117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).