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

C16H11Br2NO2 — CID 56642654

IUPAC3-(4-bromoanilino)-4-(3-bromophenyl)-2H-furan-5-one
SMILESO=C1OCC(Nc2ccc(Br)cc2)=C1c1cccc(Br)c1
InChIInChI=1S/C16H11Br2NO2/c17-11-4-6-13(7-5-11)19-14-9-21-16(20)15(14)10-2-1-3-12(18)8-10/h1-8,19H,9H2
InChIKeyAQMXVTQIMMTPKP-UHFFFAOYSA-N
MW409.08 g/mol
LogP4.59
Rot. Bonds3

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

3-(4-bromoanilino)-4-(3-bromophenyl)-2H-furan-5-one (PubChem CID 56642654) has the molecular formula C16H11Br2NO2 and a molecular weight of 409.08 g/mol. Its IUPAC name is 3-(4-bromoanilino)-4-(3-bromophenyl)-2H-furan-5-one.

Molecular Properties

Compound Name3-(4-bromoanilino)-4-(3-bromophenyl)-2H-furan-5-one
PubChem CID56642654
Molecular FormulaC16H11Br2NO2
Molecular Weight409.08 g/mol
Exact Mass406.92
IUPAC Name3-(4-bromoanilino)-4-(3-bromophenyl)-2H-furan-5-one
SMILESO=C1OCC(Nc2ccc(Br)cc2)=C1c1cccc(Br)c1
InChIInChI=1S/C16H11Br2NO2/c17-11-4-6-13(7-5-11)19-14-9-21-16(20)15(14)10-2-1-3-12(18)8-10/h1-8,19H,9H2
InChIKeyAQMXVTQIMMTPKP-UHFFFAOYSA-N
XLogP4.59
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.08
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromoanilino)-4-(3-bromophenyl)-2H-furan-5-one?
The IUPAC name of 3-(4-bromoanilino)-4-(3-bromophenyl)-2H-furan-5-one (CID 56642654) is 3-(4-bromoanilino)-4-(3-bromophenyl)-2H-furan-5-one.
What is the SMILES notation for 3-(4-bromoanilino)-4-(3-bromophenyl)-2H-furan-5-one?
The canonical SMILES for 3-(4-bromoanilino)-4-(3-bromophenyl)-2H-furan-5-one is O=C1OCC(Nc2ccc(Br)cc2)=C1c1cccc(Br)c1.
What is the InChIKey of 3-(4-bromoanilino)-4-(3-bromophenyl)-2H-furan-5-one?
The InChIKey is AQMXVTQIMMTPKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Br2NO2/c17-11-4-6-13(7-5-11)19-14-9-21-16(20)15(14)10-2-1-3-12(18)8-10/h1-8,19H,9H2.
What are the key properties of 3-(4-bromoanilino)-4-(3-bromophenyl)-2H-furan-5-one?
3-(4-bromoanilino)-4-(3-bromophenyl)-2H-furan-5-one has a molecular weight of 409.08 g/mol, XLogP of 4.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromoanilino)-4-(3-bromophenyl)-2H-furan-5-one is sourced from PubChem (CID 56642654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).