(4E)-4-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one

C24H18ClFN2O2 — CID 50872698

IUPAC(4E)-4-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)/C1=C/c1ccc(OCc2c(F)cccc2Cl)cc1
InChIInChI=1S/C24H18ClFN2O2/c1-16-20(24(29)28(27-16)18-6-3-2-4-7-18)14-17-10-12-19(13-11-17)30-15-21-22(25)8-5-9-23(21)26/h2-14H,15H2,1H3/b20-14+
InChIKeyRCDMAYIXSKDUKC-XSFVSMFZSA-N
MW420.87 g/mol
LogP5.86
Rot. Bonds5

About (4E)-4-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one

(4E)-4-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one (PubChem CID 50872698) has the molecular formula C24H18ClFN2O2 and a molecular weight of 420.87 g/mol. Its IUPAC name is (4E)-4-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name(4E)-4-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
PubChem CID50872698
Molecular FormulaC24H18ClFN2O2
Molecular Weight420.87 g/mol
Exact Mass420.10
IUPAC Name(4E)-4-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)/C1=C/c1ccc(OCc2c(F)cccc2Cl)cc1
InChIInChI=1S/C24H18ClFN2O2/c1-16-20(24(29)28(27-16)18-6-3-2-4-7-18)14-17-10-12-19(13-11-17)30-15-21-22(25)8-5-9-23(21)26/h2-14H,15H2,1H3/b20-14+
InChIKeyRCDMAYIXSKDUKC-XSFVSMFZSA-N
XLogP5.86
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.87
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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)-4-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one?
The IUPAC name of (4E)-4-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one (CID 50872698) is (4E)-4-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one.
What is the SMILES notation for (4E)-4-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one?
The canonical SMILES for (4E)-4-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one is CC1=NN(c2ccccc2)C(=O)/C1=C/c1ccc(OCc2c(F)cccc2Cl)cc1.
What is the InChIKey of (4E)-4-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one?
The InChIKey is RCDMAYIXSKDUKC-XSFVSMFZSA-N. The full InChI is InChI=1S/C24H18ClFN2O2/c1-16-20(24(29)28(27-16)18-6-3-2-4-7-18)14-17-10-12-19(13-11-17)30-15-21-22(25)8-5-9-23(21)26/h2-14H,15H2,1H3/b20-14+.
What are the key properties of (4E)-4-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one?
(4E)-4-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one has a molecular weight of 420.87 g/mol, XLogP of 5.86, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 50872698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).