3-(benzylamino)-4-(4-bromophenyl)-2H-furan-5-one

C17H14BrNO2 — CID 53317445

IUPAC3-(benzylamino)-4-(4-bromophenyl)-2H-furan-5-one
SMILESO=C1OCC(NCc2ccccc2)=C1c1ccc(Br)cc1
InChIInChI=1S/C17H14BrNO2/c18-14-8-6-13(7-9-14)16-15(11-21-17(16)20)19-10-12-4-2-1-3-5-12/h1-9,19H,10-11H2
InChIKeyBFQLTCBWEOOODQ-UHFFFAOYSA-N
MW344.21 g/mol
LogP3.51
Rot. Bonds4

About 3-(benzylamino)-4-(4-bromophenyl)-2H-furan-5-one

3-(benzylamino)-4-(4-bromophenyl)-2H-furan-5-one (PubChem CID 53317445) has the molecular formula C17H14BrNO2 and a molecular weight of 344.21 g/mol. Its IUPAC name is 3-(benzylamino)-4-(4-bromophenyl)-2H-furan-5-one.

Molecular Properties

Compound Name3-(benzylamino)-4-(4-bromophenyl)-2H-furan-5-one
PubChem CID53317445
Molecular FormulaC17H14BrNO2
Molecular Weight344.21 g/mol
Exact Mass343.02
IUPAC Name3-(benzylamino)-4-(4-bromophenyl)-2H-furan-5-one
SMILESO=C1OCC(NCc2ccccc2)=C1c1ccc(Br)cc1
InChIInChI=1S/C17H14BrNO2/c18-14-8-6-13(7-9-14)16-15(11-21-17(16)20)19-10-12-4-2-1-3-5-12/h1-9,19H,10-11H2
InChIKeyBFQLTCBWEOOODQ-UHFFFAOYSA-N
XLogP3.51
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(benzylamino)-4-(4-bromophenyl)-2H-furan-5-one?
The IUPAC name of 3-(benzylamino)-4-(4-bromophenyl)-2H-furan-5-one (CID 53317445) is 3-(benzylamino)-4-(4-bromophenyl)-2H-furan-5-one.
What is the SMILES notation for 3-(benzylamino)-4-(4-bromophenyl)-2H-furan-5-one?
The canonical SMILES for 3-(benzylamino)-4-(4-bromophenyl)-2H-furan-5-one is O=C1OCC(NCc2ccccc2)=C1c1ccc(Br)cc1.
What is the InChIKey of 3-(benzylamino)-4-(4-bromophenyl)-2H-furan-5-one?
The InChIKey is BFQLTCBWEOOODQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNO2/c18-14-8-6-13(7-9-14)16-15(11-21-17(16)20)19-10-12-4-2-1-3-5-12/h1-9,19H,10-11H2.
What are the key properties of 3-(benzylamino)-4-(4-bromophenyl)-2H-furan-5-one?
3-(benzylamino)-4-(4-bromophenyl)-2H-furan-5-one has a molecular weight of 344.21 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzylamino)-4-(4-bromophenyl)-2H-furan-5-one is sourced from PubChem (CID 53317445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).