(3E)-3-[(3-bromo-4-methoxyphenyl)methylidene]-5-phenyl-1-quinolin-6-ylpyrrol-2-one

C27H19BrN2O2 — CID 45105578

IUPAC(3E)-3-[(3-bromo-4-methoxyphenyl)methylidene]-5-phenyl-1-quinolin-6-ylpyrrol-2-one
SMILESCOc1ccc(/C=C2\C=C(c3ccccc3)N(c3ccc4ncccc4c3)C2=O)cc1Br
InChIInChI=1S/C27H19BrN2O2/c1-32-26-12-9-18(15-23(26)28)14-21-17-25(19-6-3-2-4-7-19)30(27(21)31)22-10-11-24-20(16-22)8-5-13-29-24/h2-17H,1H3/b21-14+
InChIKeyUNBMRSVOFCZMOX-KGENOOAVSA-N
MW483.37 g/mol
LogP6.48
Rot. Bonds4

About (3E)-3-[(3-bromo-4-methoxyphenyl)methylidene]-5-phenyl-1-quinolin-6-ylpyrrol-2-one

(3E)-3-[(3-bromo-4-methoxyphenyl)methylidene]-5-phenyl-1-quinolin-6-ylpyrrol-2-one (PubChem CID 45105578) has the molecular formula C27H19BrN2O2 and a molecular weight of 483.37 g/mol. Its IUPAC name is (3E)-3-[(3-bromo-4-methoxyphenyl)methylidene]-5-phenyl-1-quinolin-6-ylpyrrol-2-one.

Molecular Properties

Compound Name(3E)-3-[(3-bromo-4-methoxyphenyl)methylidene]-5-phenyl-1-quinolin-6-ylpyrrol-2-one
PubChem CID45105578
Molecular FormulaC27H19BrN2O2
Molecular Weight483.37 g/mol
Exact Mass482.06
IUPAC Name(3E)-3-[(3-bromo-4-methoxyphenyl)methylidene]-5-phenyl-1-quinolin-6-ylpyrrol-2-one
SMILESCOc1ccc(/C=C2\C=C(c3ccccc3)N(c3ccc4ncccc4c3)C2=O)cc1Br
InChIInChI=1S/C27H19BrN2O2/c1-32-26-12-9-18(15-23(26)28)14-21-17-25(19-6-3-2-4-7-19)30(27(21)31)22-10-11-24-20(16-22)8-5-13-29-24/h2-17H,1H3/b21-14+
InChIKeyUNBMRSVOFCZMOX-KGENOOAVSA-N
XLogP6.48
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.37
LogP ≤ 56.48
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(3-bromo-4-methoxyphenyl)methylidene]-5-phenyl-1-quinolin-6-ylpyrrol-2-one?
The IUPAC name of (3E)-3-[(3-bromo-4-methoxyphenyl)methylidene]-5-phenyl-1-quinolin-6-ylpyrrol-2-one (CID 45105578) is (3E)-3-[(3-bromo-4-methoxyphenyl)methylidene]-5-phenyl-1-quinolin-6-ylpyrrol-2-one.
What is the SMILES notation for (3E)-3-[(3-bromo-4-methoxyphenyl)methylidene]-5-phenyl-1-quinolin-6-ylpyrrol-2-one?
The canonical SMILES for (3E)-3-[(3-bromo-4-methoxyphenyl)methylidene]-5-phenyl-1-quinolin-6-ylpyrrol-2-one is COc1ccc(/C=C2\C=C(c3ccccc3)N(c3ccc4ncccc4c3)C2=O)cc1Br.
What is the InChIKey of (3E)-3-[(3-bromo-4-methoxyphenyl)methylidene]-5-phenyl-1-quinolin-6-ylpyrrol-2-one?
The InChIKey is UNBMRSVOFCZMOX-KGENOOAVSA-N. The full InChI is InChI=1S/C27H19BrN2O2/c1-32-26-12-9-18(15-23(26)28)14-21-17-25(19-6-3-2-4-7-19)30(27(21)31)22-10-11-24-20(16-22)8-5-13-29-24/h2-17H,1H3/b21-14+.
What are the key properties of (3E)-3-[(3-bromo-4-methoxyphenyl)methylidene]-5-phenyl-1-quinolin-6-ylpyrrol-2-one?
(3E)-3-[(3-bromo-4-methoxyphenyl)methylidene]-5-phenyl-1-quinolin-6-ylpyrrol-2-one has a molecular weight of 483.37 g/mol, XLogP of 6.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(3-bromo-4-methoxyphenyl)methylidene]-5-phenyl-1-quinolin-6-ylpyrrol-2-one is sourced from PubChem (CID 45105578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).