3-hydroxy-6-(hydroxymethyl)-2-[(4-phenylanilino)methyl]pyran-4-one

C19H17NO4 — CID 123947516

IUPAC3-hydroxy-6-(hydroxymethyl)-2-[(4-phenylanilino)methyl]pyran-4-one
SMILESO=c1cc(CO)oc(CNc2ccc(-c3ccccc3)cc2)c1O
InChIInChI=1S/C19H17NO4/c21-12-16-10-17(22)19(23)18(24-16)11-20-15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-10,20-21,23H,11-12H2
InChIKeyDLPXYPGJQJAION-UHFFFAOYSA-N
MW323.35 g/mol
LogP3.12
Rot. Bonds5

About 3-hydroxy-6-(hydroxymethyl)-2-[(4-phenylanilino)methyl]pyran-4-one

3-hydroxy-6-(hydroxymethyl)-2-[(4-phenylanilino)methyl]pyran-4-one (PubChem CID 123947516) has the molecular formula C19H17NO4 and a molecular weight of 323.35 g/mol. Its IUPAC name is 3-hydroxy-6-(hydroxymethyl)-2-[(4-phenylanilino)methyl]pyran-4-one.

Molecular Properties

Compound Name3-hydroxy-6-(hydroxymethyl)-2-[(4-phenylanilino)methyl]pyran-4-one
PubChem CID123947516
Molecular FormulaC19H17NO4
Molecular Weight323.35 g/mol
Exact Mass323.12
IUPAC Name3-hydroxy-6-(hydroxymethyl)-2-[(4-phenylanilino)methyl]pyran-4-one
SMILESO=c1cc(CO)oc(CNc2ccc(-c3ccccc3)cc2)c1O
InChIInChI=1S/C19H17NO4/c21-12-16-10-17(22)19(23)18(24-16)11-20-15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-10,20-21,23H,11-12H2
InChIKeyDLPXYPGJQJAION-UHFFFAOYSA-N
XLogP3.12
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-6-(hydroxymethyl)-2-[(4-phenylanilino)methyl]pyran-4-one?
The IUPAC name of 3-hydroxy-6-(hydroxymethyl)-2-[(4-phenylanilino)methyl]pyran-4-one (CID 123947516) is 3-hydroxy-6-(hydroxymethyl)-2-[(4-phenylanilino)methyl]pyran-4-one.
What is the SMILES notation for 3-hydroxy-6-(hydroxymethyl)-2-[(4-phenylanilino)methyl]pyran-4-one?
The canonical SMILES for 3-hydroxy-6-(hydroxymethyl)-2-[(4-phenylanilino)methyl]pyran-4-one is O=c1cc(CO)oc(CNc2ccc(-c3ccccc3)cc2)c1O.
What is the InChIKey of 3-hydroxy-6-(hydroxymethyl)-2-[(4-phenylanilino)methyl]pyran-4-one?
The InChIKey is DLPXYPGJQJAION-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO4/c21-12-16-10-17(22)19(23)18(24-16)11-20-15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-10,20-21,23H,11-12H2.
What are the key properties of 3-hydroxy-6-(hydroxymethyl)-2-[(4-phenylanilino)methyl]pyran-4-one?
3-hydroxy-6-(hydroxymethyl)-2-[(4-phenylanilino)methyl]pyran-4-one has a molecular weight of 323.35 g/mol, XLogP of 3.12, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-6-(hydroxymethyl)-2-[(4-phenylanilino)methyl]pyran-4-one is sourced from PubChem (CID 123947516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).