4-(3-bromophenyl)-3-(3,5-dichloroanilino)-2H-furan-5-one

C16H10BrCl2NO2 — CID 56589576

IUPAC4-(3-bromophenyl)-3-(3,5-dichloroanilino)-2H-furan-5-one
SMILESO=C1OCC(Nc2cc(Cl)cc(Cl)c2)=C1c1cccc(Br)c1
InChIInChI=1S/C16H10BrCl2NO2/c17-10-3-1-2-9(4-10)15-14(8-22-16(15)21)20-13-6-11(18)5-12(19)7-13/h1-7,20H,8H2
InChIKeyYVNUGCVRTKPNKV-UHFFFAOYSA-N
MW399.07 g/mol
LogP5.14
Rot. Bonds3

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

4-(3-bromophenyl)-3-(3,5-dichloroanilino)-2H-furan-5-one (PubChem CID 56589576) has the molecular formula C16H10BrCl2NO2 and a molecular weight of 399.07 g/mol. Its IUPAC name is 4-(3-bromophenyl)-3-(3,5-dichloroanilino)-2H-furan-5-one.

Molecular Properties

Compound Name4-(3-bromophenyl)-3-(3,5-dichloroanilino)-2H-furan-5-one
PubChem CID56589576
Molecular FormulaC16H10BrCl2NO2
Molecular Weight399.07 g/mol
Exact Mass396.93
IUPAC Name4-(3-bromophenyl)-3-(3,5-dichloroanilino)-2H-furan-5-one
SMILESO=C1OCC(Nc2cc(Cl)cc(Cl)c2)=C1c1cccc(Br)c1
InChIInChI=1S/C16H10BrCl2NO2/c17-10-3-1-2-9(4-10)15-14(8-22-16(15)21)20-13-6-11(18)5-12(19)7-13/h1-7,20H,8H2
InChIKeyYVNUGCVRTKPNKV-UHFFFAOYSA-N
XLogP5.14
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.07
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-bromophenyl)-3-(3,5-dichloroanilino)-2H-furan-5-one?
The IUPAC name of 4-(3-bromophenyl)-3-(3,5-dichloroanilino)-2H-furan-5-one (CID 56589576) is 4-(3-bromophenyl)-3-(3,5-dichloroanilino)-2H-furan-5-one.
What is the SMILES notation for 4-(3-bromophenyl)-3-(3,5-dichloroanilino)-2H-furan-5-one?
The canonical SMILES for 4-(3-bromophenyl)-3-(3,5-dichloroanilino)-2H-furan-5-one is O=C1OCC(Nc2cc(Cl)cc(Cl)c2)=C1c1cccc(Br)c1.
What is the InChIKey of 4-(3-bromophenyl)-3-(3,5-dichloroanilino)-2H-furan-5-one?
The InChIKey is YVNUGCVRTKPNKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrCl2NO2/c17-10-3-1-2-9(4-10)15-14(8-22-16(15)21)20-13-6-11(18)5-12(19)7-13/h1-7,20H,8H2.
What are the key properties of 4-(3-bromophenyl)-3-(3,5-dichloroanilino)-2H-furan-5-one?
4-(3-bromophenyl)-3-(3,5-dichloroanilino)-2H-furan-5-one has a molecular weight of 399.07 g/mol, XLogP of 5.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromophenyl)-3-(3,5-dichloroanilino)-2H-furan-5-one is sourced from PubChem (CID 56589576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).