(3E)-5-(4-bromophenyl)-3-[[2-[(4-fluorophenyl)methylamino]phenyl]methylidene]furan-2-one

C24H17BrFNO2 — CID 21216068

IUPAC(3E)-5-(4-bromophenyl)-3-[[2-[(4-fluorophenyl)methylamino]phenyl]methylidene]furan-2-one
SMILESO=C1OC(c2ccc(Br)cc2)=C/C1=C\c1ccccc1NCc1ccc(F)cc1
InChIInChI=1S/C24H17BrFNO2/c25-20-9-7-17(8-10-20)23-14-19(24(28)29-23)13-18-3-1-2-4-22(18)27-15-16-5-11-21(26)12-6-16/h1-14,27H,15H2/b19-13+
InChIKeyCZQUJTPJSNWXJE-CPNJWEJPSA-N
MW450.31 g/mol
LogP6.18
Rot. Bonds5

About (3E)-5-(4-bromophenyl)-3-[[2-[(4-fluorophenyl)methylamino]phenyl]methylidene]furan-2-one

(3E)-5-(4-bromophenyl)-3-[[2-[(4-fluorophenyl)methylamino]phenyl]methylidene]furan-2-one (PubChem CID 21216068) has the molecular formula C24H17BrFNO2 and a molecular weight of 450.31 g/mol. Its IUPAC name is (3E)-5-(4-bromophenyl)-3-[[2-[(4-fluorophenyl)methylamino]phenyl]methylidene]furan-2-one.

Molecular Properties

Compound Name(3E)-5-(4-bromophenyl)-3-[[2-[(4-fluorophenyl)methylamino]phenyl]methylidene]furan-2-one
PubChem CID21216068
Molecular FormulaC24H17BrFNO2
Molecular Weight450.31 g/mol
Exact Mass449.04
IUPAC Name(3E)-5-(4-bromophenyl)-3-[[2-[(4-fluorophenyl)methylamino]phenyl]methylidene]furan-2-one
SMILESO=C1OC(c2ccc(Br)cc2)=C/C1=C\c1ccccc1NCc1ccc(F)cc1
InChIInChI=1S/C24H17BrFNO2/c25-20-9-7-17(8-10-20)23-14-19(24(28)29-23)13-18-3-1-2-4-22(18)27-15-16-5-11-21(26)12-6-16/h1-14,27H,15H2/b19-13+
InChIKeyCZQUJTPJSNWXJE-CPNJWEJPSA-N
XLogP6.18
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.31
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3Z)-5-(4-fluorophenyl)-3-[(2-phenylmethoxyphenyl)methylidene]furan-2-one
CID 45375711
(3Z)-3-[(2-hydroxyphenyl)methylidene]-5-phenylfuran-2-one
CID 6272528
5-(4-fluorophenyl)-3-[(4-phenylmethoxyphenyl)methylidene]furan-2-one
CID 5140371
(3E)-3-[(2-fluorophenyl)methylidene]-5-(4-methoxyphenyl)furan-2-one
CID 20831470
5-(4-bromophenyl)-3-[(2-chloro-5-nitrophenyl)methylidene]furan-2-one
CID 2880421
(3Z)-3-[(2-chlorophenyl)methylidene]-5-[4-(2-methylpropyl)phenyl]furan-2-one
CID 46240253
5-(4-fluorophenyl)-3-[[1-(2-fluorophenyl)pyrrol-2-yl]methylidene]furan-2-one
CID 5039736
N-[(4-bromophenyl)methyl]-2,4,5-trifluoroaniline
CID 62815003
(3Z)-3-[[4-[(Z)-(2-oxo-5-phenylfuran-3-ylidene)methyl]phenyl]methylidene]-5-phenylfuran-2-one
CID 11984182
N-[(4-bromophenyl)methyl]-2-fluoro-3-methylaniline
CID 114254482
(3Z)-3-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-5-(4-ethoxyphenyl)furan-2-one
CID 98082254
(3Z)-5-(4-bromophenyl)-3-[(3-methoxy-4-methylphenyl)methylidene]furan-2-one
CID 2256990

Frequently Asked Questions

What is the IUPAC name of (3E)-5-(4-bromophenyl)-3-[[2-[(4-fluorophenyl)methylamino]phenyl]methylidene]furan-2-one?
The IUPAC name of (3E)-5-(4-bromophenyl)-3-[[2-[(4-fluorophenyl)methylamino]phenyl]methylidene]furan-2-one (CID 21216068) is (3E)-5-(4-bromophenyl)-3-[[2-[(4-fluorophenyl)methylamino]phenyl]methylidene]furan-2-one.
What is the SMILES notation for (3E)-5-(4-bromophenyl)-3-[[2-[(4-fluorophenyl)methylamino]phenyl]methylidene]furan-2-one?
The canonical SMILES for (3E)-5-(4-bromophenyl)-3-[[2-[(4-fluorophenyl)methylamino]phenyl]methylidene]furan-2-one is O=C1OC(c2ccc(Br)cc2)=C/C1=C\c1ccccc1NCc1ccc(F)cc1.
What is the InChIKey of (3E)-5-(4-bromophenyl)-3-[[2-[(4-fluorophenyl)methylamino]phenyl]methylidene]furan-2-one?
The InChIKey is CZQUJTPJSNWXJE-CPNJWEJPSA-N. The full InChI is InChI=1S/C24H17BrFNO2/c25-20-9-7-17(8-10-20)23-14-19(24(28)29-23)13-18-3-1-2-4-22(18)27-15-16-5-11-21(26)12-6-16/h1-14,27H,15H2/b19-13+.
What are the key properties of (3E)-5-(4-bromophenyl)-3-[[2-[(4-fluorophenyl)methylamino]phenyl]methylidene]furan-2-one?
(3E)-5-(4-bromophenyl)-3-[[2-[(4-fluorophenyl)methylamino]phenyl]methylidene]furan-2-one has a molecular weight of 450.31 g/mol, XLogP of 6.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-(4-bromophenyl)-3-[[2-[(4-fluorophenyl)methylamino]phenyl]methylidene]furan-2-one is sourced from PubChem (CID 21216068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).