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

C19H16BrNO4 — CID 162648199

IUPAC2-[anilino-(4-bromophenyl)methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
SMILESO=c1cc(CO)oc(C(Nc2ccccc2)c2ccc(Br)cc2)c1O
InChIInChI=1S/C19H16BrNO4/c20-13-8-6-12(7-9-13)17(21-14-4-2-1-3-5-14)19-18(24)16(23)10-15(11-22)25-19/h1-10,17,21-22,24H,11H2
InChIKeyJWVPJPXXYXUXCV-UHFFFAOYSA-N
MW402.24 g/mol
LogP3.80
Rot. Bonds5

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

2-[anilino-(4-bromophenyl)methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one (PubChem CID 162648199) has the molecular formula C19H16BrNO4 and a molecular weight of 402.24 g/mol. Its IUPAC name is 2-[anilino-(4-bromophenyl)methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one.

Molecular Properties

Compound Name2-[anilino-(4-bromophenyl)methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
PubChem CID162648199
Molecular FormulaC19H16BrNO4
Molecular Weight402.24 g/mol
Exact Mass401.03
IUPAC Name2-[anilino-(4-bromophenyl)methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
SMILESO=c1cc(CO)oc(C(Nc2ccccc2)c2ccc(Br)cc2)c1O
InChIInChI=1S/C19H16BrNO4/c20-13-8-6-12(7-9-13)17(21-14-4-2-1-3-5-14)19-18(24)16(23)10-15(11-22)25-19/h1-10,17,21-22,24H,11H2
InChIKeyJWVPJPXXYXUXCV-UHFFFAOYSA-N
XLogP3.80
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.24
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[anilino-(4-bromophenyl)methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one?
The IUPAC name of 2-[anilino-(4-bromophenyl)methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one (CID 162648199) is 2-[anilino-(4-bromophenyl)methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one.
What is the SMILES notation for 2-[anilino-(4-bromophenyl)methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one?
The canonical SMILES for 2-[anilino-(4-bromophenyl)methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one is O=c1cc(CO)oc(C(Nc2ccccc2)c2ccc(Br)cc2)c1O.
What is the InChIKey of 2-[anilino-(4-bromophenyl)methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one?
The InChIKey is JWVPJPXXYXUXCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrNO4/c20-13-8-6-12(7-9-13)17(21-14-4-2-1-3-5-14)19-18(24)16(23)10-15(11-22)25-19/h1-10,17,21-22,24H,11H2.
What are the key properties of 2-[anilino-(4-bromophenyl)methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one?
2-[anilino-(4-bromophenyl)methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one has a molecular weight of 402.24 g/mol, XLogP of 3.80, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[anilino-(4-bromophenyl)methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one is sourced from PubChem (CID 162648199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).