(4E)-2-(4-fluorophenyl)-5-methyl-4-[[5-(3-oxo-1H-2-benzofuran-5-yl)furan-2-yl]methylidene]pyrazol-3-one

C23H15FN2O4 — CID 6522103

IUPAC(4E)-2-(4-fluorophenyl)-5-methyl-4-[[5-(3-oxo-1H-2-benzofuran-5-yl)furan-2-yl]methylidene]pyrazol-3-one
SMILESCC1=NN(c2ccc(F)cc2)C(=O)/C1=C/c1ccc(-c2ccc3c(c2)C(=O)OC3)o1
InChIInChI=1S/C23H15FN2O4/c1-13-19(22(27)26(25-13)17-6-4-16(24)5-7-17)11-18-8-9-21(30-18)14-2-3-15-12-29-23(28)20(15)10-14/h2-11H,12H2,1H3/b19-11+
InChIKeyPSEPKUTWSIBESK-YBFXNURJSA-N
MW402.38 g/mol
LogP4.56
Rot. Bonds3

About (4E)-2-(4-fluorophenyl)-5-methyl-4-[[5-(3-oxo-1H-2-benzofuran-5-yl)furan-2-yl]methylidene]pyrazol-3-one

(4E)-2-(4-fluorophenyl)-5-methyl-4-[[5-(3-oxo-1H-2-benzofuran-5-yl)furan-2-yl]methylidene]pyrazol-3-one (PubChem CID 6522103) has the molecular formula C23H15FN2O4 and a molecular weight of 402.38 g/mol. Its IUPAC name is (4E)-2-(4-fluorophenyl)-5-methyl-4-[[5-(3-oxo-1H-2-benzofuran-5-yl)furan-2-yl]methylidene]pyrazol-3-one.

Molecular Properties

Compound Name(4E)-2-(4-fluorophenyl)-5-methyl-4-[[5-(3-oxo-1H-2-benzofuran-5-yl)furan-2-yl]methylidene]pyrazol-3-one
PubChem CID6522103
Molecular FormulaC23H15FN2O4
Molecular Weight402.38 g/mol
Exact Mass402.10
IUPAC Name(4E)-2-(4-fluorophenyl)-5-methyl-4-[[5-(3-oxo-1H-2-benzofuran-5-yl)furan-2-yl]methylidene]pyrazol-3-one
SMILESCC1=NN(c2ccc(F)cc2)C(=O)/C1=C/c1ccc(-c2ccc3c(c2)C(=O)OC3)o1
InChIInChI=1S/C23H15FN2O4/c1-13-19(22(27)26(25-13)17-6-4-16(24)5-7-17)11-18-8-9-21(30-18)14-2-3-15-12-29-23(28)20(15)10-14/h2-11H,12H2,1H3/b19-11+
InChIKeyPSEPKUTWSIBESK-YBFXNURJSA-N
XLogP4.56
TPSA72.11 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.38
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-2-(4-fluorophenyl)-5-methyl-4-[[5-(3-oxo-1H-2-benzofuran-5-yl)furan-2-yl]methylidene]pyrazol-3-one?
The IUPAC name of (4E)-2-(4-fluorophenyl)-5-methyl-4-[[5-(3-oxo-1H-2-benzofuran-5-yl)furan-2-yl]methylidene]pyrazol-3-one (CID 6522103) is (4E)-2-(4-fluorophenyl)-5-methyl-4-[[5-(3-oxo-1H-2-benzofuran-5-yl)furan-2-yl]methylidene]pyrazol-3-one.
What is the SMILES notation for (4E)-2-(4-fluorophenyl)-5-methyl-4-[[5-(3-oxo-1H-2-benzofuran-5-yl)furan-2-yl]methylidene]pyrazol-3-one?
The canonical SMILES for (4E)-2-(4-fluorophenyl)-5-methyl-4-[[5-(3-oxo-1H-2-benzofuran-5-yl)furan-2-yl]methylidene]pyrazol-3-one is CC1=NN(c2ccc(F)cc2)C(=O)/C1=C/c1ccc(-c2ccc3c(c2)C(=O)OC3)o1.
What is the InChIKey of (4E)-2-(4-fluorophenyl)-5-methyl-4-[[5-(3-oxo-1H-2-benzofuran-5-yl)furan-2-yl]methylidene]pyrazol-3-one?
The InChIKey is PSEPKUTWSIBESK-YBFXNURJSA-N. The full InChI is InChI=1S/C23H15FN2O4/c1-13-19(22(27)26(25-13)17-6-4-16(24)5-7-17)11-18-8-9-21(30-18)14-2-3-15-12-29-23(28)20(15)10-14/h2-11H,12H2,1H3/b19-11+.
What are the key properties of (4E)-2-(4-fluorophenyl)-5-methyl-4-[[5-(3-oxo-1H-2-benzofuran-5-yl)furan-2-yl]methylidene]pyrazol-3-one?
(4E)-2-(4-fluorophenyl)-5-methyl-4-[[5-(3-oxo-1H-2-benzofuran-5-yl)furan-2-yl]methylidene]pyrazol-3-one has a molecular weight of 402.38 g/mol, XLogP of 4.56, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-(4-fluorophenyl)-5-methyl-4-[[5-(3-oxo-1H-2-benzofuran-5-yl)furan-2-yl]methylidene]pyrazol-3-one is sourced from PubChem (CID 6522103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).