(3E)-3-[(3-bromo-4-methoxyphenyl)methylidene]-1-naphthalen-2-yl-5-phenylpyrrol-2-one

C28H20BrNO2 — CID 6300855

IUPAC(3E)-3-[(3-bromo-4-methoxyphenyl)methylidene]-1-naphthalen-2-yl-5-phenylpyrrol-2-one
SMILESCOc1ccc(/C=C2\C=C(c3ccccc3)N(c3ccc4ccccc4c3)C2=O)cc1Br
InChIInChI=1S/C28H20BrNO2/c1-32-27-14-11-19(16-25(27)29)15-23-18-26(21-8-3-2-4-9-21)30(28(23)31)24-13-12-20-7-5-6-10-22(20)17-24/h2-18H,1H3/b23-15+
InChIKeyATGBBTBCQIHMQR-HZHRSRAPSA-N
MW482.38 g/mol
LogP7.08
Rot. Bonds4

About (3E)-3-[(3-bromo-4-methoxyphenyl)methylidene]-1-naphthalen-2-yl-5-phenylpyrrol-2-one

(3E)-3-[(3-bromo-4-methoxyphenyl)methylidene]-1-naphthalen-2-yl-5-phenylpyrrol-2-one (PubChem CID 6300855) has the molecular formula C28H20BrNO2 and a molecular weight of 482.38 g/mol. Its IUPAC name is (3E)-3-[(3-bromo-4-methoxyphenyl)methylidene]-1-naphthalen-2-yl-5-phenylpyrrol-2-one.

Molecular Properties

Compound Name(3E)-3-[(3-bromo-4-methoxyphenyl)methylidene]-1-naphthalen-2-yl-5-phenylpyrrol-2-one
PubChem CID6300855
Molecular FormulaC28H20BrNO2
Molecular Weight482.38 g/mol
Exact Mass481.07
IUPAC Name(3E)-3-[(3-bromo-4-methoxyphenyl)methylidene]-1-naphthalen-2-yl-5-phenylpyrrol-2-one
SMILESCOc1ccc(/C=C2\C=C(c3ccccc3)N(c3ccc4ccccc4c3)C2=O)cc1Br
InChIInChI=1S/C28H20BrNO2/c1-32-27-14-11-19(16-25(27)29)15-23-18-26(21-8-3-2-4-9-21)30(28(23)31)24-13-12-20-7-5-6-10-22(20)17-24/h2-18H,1H3/b23-15+
InChIKeyATGBBTBCQIHMQR-HZHRSRAPSA-N
XLogP7.08
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.38
LogP ≤ 57.08
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)-3-[(3-bromo-4-methoxyphenyl)methylidene]-1-naphthalen-2-yl-5-phenylpyrrol-2-one?
The IUPAC name of (3E)-3-[(3-bromo-4-methoxyphenyl)methylidene]-1-naphthalen-2-yl-5-phenylpyrrol-2-one (CID 6300855) is (3E)-3-[(3-bromo-4-methoxyphenyl)methylidene]-1-naphthalen-2-yl-5-phenylpyrrol-2-one.
What is the SMILES notation for (3E)-3-[(3-bromo-4-methoxyphenyl)methylidene]-1-naphthalen-2-yl-5-phenylpyrrol-2-one?
The canonical SMILES for (3E)-3-[(3-bromo-4-methoxyphenyl)methylidene]-1-naphthalen-2-yl-5-phenylpyrrol-2-one is COc1ccc(/C=C2\C=C(c3ccccc3)N(c3ccc4ccccc4c3)C2=O)cc1Br.
What is the InChIKey of (3E)-3-[(3-bromo-4-methoxyphenyl)methylidene]-1-naphthalen-2-yl-5-phenylpyrrol-2-one?
The InChIKey is ATGBBTBCQIHMQR-HZHRSRAPSA-N. The full InChI is InChI=1S/C28H20BrNO2/c1-32-27-14-11-19(16-25(27)29)15-23-18-26(21-8-3-2-4-9-21)30(28(23)31)24-13-12-20-7-5-6-10-22(20)17-24/h2-18H,1H3/b23-15+.
What are the key properties of (3E)-3-[(3-bromo-4-methoxyphenyl)methylidene]-1-naphthalen-2-yl-5-phenylpyrrol-2-one?
(3E)-3-[(3-bromo-4-methoxyphenyl)methylidene]-1-naphthalen-2-yl-5-phenylpyrrol-2-one has a molecular weight of 482.38 g/mol, XLogP of 7.08, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(3-bromo-4-methoxyphenyl)methylidene]-1-naphthalen-2-yl-5-phenylpyrrol-2-one is sourced from PubChem (CID 6300855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).