3-(3-bromophenyl)-2-(2,4-dimethylanilino)-6-methylfuro[3,2-c]pyran-4-one

C22H18BrNO3 — CID 18887958

IUPAC3-(3-bromophenyl)-2-(2,4-dimethylanilino)-6-methylfuro[3,2-c]pyran-4-one
SMILESCc1ccc(Nc2oc3cc(C)oc(=O)c3c2-c2cccc(Br)c2)c(C)c1
InChIInChI=1S/C22H18BrNO3/c1-12-7-8-17(13(2)9-12)24-21-19(15-5-4-6-16(23)11-15)20-18(27-21)10-14(3)26-22(20)25/h4-11,24H,1-3H3
InChIKeyWJAUIQFSQWABJT-UHFFFAOYSA-N
MW424.29 g/mol
LogP6.48
Rot. Bonds3

About 3-(3-bromophenyl)-2-(2,4-dimethylanilino)-6-methylfuro[3,2-c]pyran-4-one

3-(3-bromophenyl)-2-(2,4-dimethylanilino)-6-methylfuro[3,2-c]pyran-4-one (PubChem CID 18887958) has the molecular formula C22H18BrNO3 and a molecular weight of 424.29 g/mol. Its IUPAC name is 3-(3-bromophenyl)-2-(2,4-dimethylanilino)-6-methylfuro[3,2-c]pyran-4-one.

Molecular Properties

Compound Name3-(3-bromophenyl)-2-(2,4-dimethylanilino)-6-methylfuro[3,2-c]pyran-4-one
PubChem CID18887958
Molecular FormulaC22H18BrNO3
Molecular Weight424.29 g/mol
Exact Mass423.05
IUPAC Name3-(3-bromophenyl)-2-(2,4-dimethylanilino)-6-methylfuro[3,2-c]pyran-4-one
SMILESCc1ccc(Nc2oc3cc(C)oc(=O)c3c2-c2cccc(Br)c2)c(C)c1
InChIInChI=1S/C22H18BrNO3/c1-12-7-8-17(13(2)9-12)24-21-19(15-5-4-6-16(23)11-15)20-18(27-21)10-14(3)26-22(20)25/h4-11,24H,1-3H3
InChIKeyWJAUIQFSQWABJT-UHFFFAOYSA-N
XLogP6.48
TPSA55.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.29
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-2-(2,4-dimethylanilino)-6-methylfuro[3,2-c]pyran-4-one?
The IUPAC name of 3-(3-bromophenyl)-2-(2,4-dimethylanilino)-6-methylfuro[3,2-c]pyran-4-one (CID 18887958) is 3-(3-bromophenyl)-2-(2,4-dimethylanilino)-6-methylfuro[3,2-c]pyran-4-one.
What is the SMILES notation for 3-(3-bromophenyl)-2-(2,4-dimethylanilino)-6-methylfuro[3,2-c]pyran-4-one?
The canonical SMILES for 3-(3-bromophenyl)-2-(2,4-dimethylanilino)-6-methylfuro[3,2-c]pyran-4-one is Cc1ccc(Nc2oc3cc(C)oc(=O)c3c2-c2cccc(Br)c2)c(C)c1.
What is the InChIKey of 3-(3-bromophenyl)-2-(2,4-dimethylanilino)-6-methylfuro[3,2-c]pyran-4-one?
The InChIKey is WJAUIQFSQWABJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrNO3/c1-12-7-8-17(13(2)9-12)24-21-19(15-5-4-6-16(23)11-15)20-18(27-21)10-14(3)26-22(20)25/h4-11,24H,1-3H3.
What are the key properties of 3-(3-bromophenyl)-2-(2,4-dimethylanilino)-6-methylfuro[3,2-c]pyran-4-one?
3-(3-bromophenyl)-2-(2,4-dimethylanilino)-6-methylfuro[3,2-c]pyran-4-one has a molecular weight of 424.29 g/mol, XLogP of 6.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-2-(2,4-dimethylanilino)-6-methylfuro[3,2-c]pyran-4-one is sourced from PubChem (CID 18887958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).