(3E)-1-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)-3-[(4-methoxyphenyl)methylidene]pyrrol-2-one

C25H19ClFNO2 — CID 155814576

IUPAC(3E)-1-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)-3-[(4-methoxyphenyl)methylidene]pyrrol-2-one
SMILESCOc1ccc(/C=C2\C=C(c3ccc(F)cc3)N(Cc3ccccc3Cl)C2=O)cc1
InChIInChI=1S/C25H19ClFNO2/c1-30-22-12-6-17(7-13-22)14-20-15-24(18-8-10-21(27)11-9-18)28(25(20)29)16-19-4-2-3-5-23(19)26/h2-15H,16H2,1H3/b20-14+
InChIKeyYLHNQWIEDFLINX-XSFVSMFZSA-N
MW419.88 g/mol
LogP5.95
Rot. Bonds5

About (3E)-1-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)-3-[(4-methoxyphenyl)methylidene]pyrrol-2-one

(3E)-1-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)-3-[(4-methoxyphenyl)methylidene]pyrrol-2-one (PubChem CID 155814576) has the molecular formula C25H19ClFNO2 and a molecular weight of 419.88 g/mol. Its IUPAC name is (3E)-1-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)-3-[(4-methoxyphenyl)methylidene]pyrrol-2-one.

Molecular Properties

Compound Name(3E)-1-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)-3-[(4-methoxyphenyl)methylidene]pyrrol-2-one
PubChem CID155814576
Molecular FormulaC25H19ClFNO2
Molecular Weight419.88 g/mol
Exact Mass419.11
IUPAC Name(3E)-1-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)-3-[(4-methoxyphenyl)methylidene]pyrrol-2-one
SMILESCOc1ccc(/C=C2\C=C(c3ccc(F)cc3)N(Cc3ccccc3Cl)C2=O)cc1
InChIInChI=1S/C25H19ClFNO2/c1-30-22-12-6-17(7-13-22)14-20-15-24(18-8-10-21(27)11-9-18)28(25(20)29)16-19-4-2-3-5-23(19)26/h2-15H,16H2,1H3/b20-14+
InChIKeyYLHNQWIEDFLINX-XSFVSMFZSA-N
XLogP5.95
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.88
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of (3E)-1-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)-3-[(4-methoxyphenyl)methylidene]pyrrol-2-one?
The IUPAC name of (3E)-1-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)-3-[(4-methoxyphenyl)methylidene]pyrrol-2-one (CID 155814576) is (3E)-1-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)-3-[(4-methoxyphenyl)methylidene]pyrrol-2-one.
What is the SMILES notation for (3E)-1-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)-3-[(4-methoxyphenyl)methylidene]pyrrol-2-one?
The canonical SMILES for (3E)-1-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)-3-[(4-methoxyphenyl)methylidene]pyrrol-2-one is COc1ccc(/C=C2\C=C(c3ccc(F)cc3)N(Cc3ccccc3Cl)C2=O)cc1.
What is the InChIKey of (3E)-1-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)-3-[(4-methoxyphenyl)methylidene]pyrrol-2-one?
The InChIKey is YLHNQWIEDFLINX-XSFVSMFZSA-N. The full InChI is InChI=1S/C25H19ClFNO2/c1-30-22-12-6-17(7-13-22)14-20-15-24(18-8-10-21(27)11-9-18)28(25(20)29)16-19-4-2-3-5-23(19)26/h2-15H,16H2,1H3/b20-14+.
What are the key properties of (3E)-1-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)-3-[(4-methoxyphenyl)methylidene]pyrrol-2-one?
(3E)-1-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)-3-[(4-methoxyphenyl)methylidene]pyrrol-2-one has a molecular weight of 419.88 g/mol, XLogP of 5.95, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)-3-[(4-methoxyphenyl)methylidene]pyrrol-2-one is sourced from PubChem (CID 155814576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).