(3Z)-3-[(2-bromo-3,4-dimethoxyphenyl)methylidene]-4-hydroxy-5-methoxy-2-methylisoindol-1-one

C19H18BrNO5 — CID 11258670

IUPAC(3Z)-3-[(2-bromo-3,4-dimethoxyphenyl)methylidene]-4-hydroxy-5-methoxy-2-methylisoindol-1-one
SMILESCOc1ccc2c(c1O)/C(=C/c1ccc(OC)c(OC)c1Br)N(C)C2=O
InChIInChI=1S/C19H18BrNO5/c1-21-12(9-10-5-7-14(25-3)18(26-4)16(10)20)15-11(19(21)23)6-8-13(24-2)17(15)22/h5-9,22H,1-4H3/b12-9-
InChIKeyQESNARPCLOSTOB-XFXZXTDPSA-N
MW420.26 g/mol
LogP3.76
Rot. Bonds4

About (3Z)-3-[(2-bromo-3,4-dimethoxyphenyl)methylidene]-4-hydroxy-5-methoxy-2-methylisoindol-1-one

(3Z)-3-[(2-bromo-3,4-dimethoxyphenyl)methylidene]-4-hydroxy-5-methoxy-2-methylisoindol-1-one (PubChem CID 11258670) has the molecular formula C19H18BrNO5 and a molecular weight of 420.26 g/mol. Its IUPAC name is (3Z)-3-[(2-bromo-3,4-dimethoxyphenyl)methylidene]-4-hydroxy-5-methoxy-2-methylisoindol-1-one.

Molecular Properties

Compound Name(3Z)-3-[(2-bromo-3,4-dimethoxyphenyl)methylidene]-4-hydroxy-5-methoxy-2-methylisoindol-1-one
PubChem CID11258670
Molecular FormulaC19H18BrNO5
Molecular Weight420.26 g/mol
Exact Mass419.04
IUPAC Name(3Z)-3-[(2-bromo-3,4-dimethoxyphenyl)methylidene]-4-hydroxy-5-methoxy-2-methylisoindol-1-one
SMILESCOc1ccc2c(c1O)/C(=C/c1ccc(OC)c(OC)c1Br)N(C)C2=O
InChIInChI=1S/C19H18BrNO5/c1-21-12(9-10-5-7-14(25-3)18(26-4)16(10)20)15-11(19(21)23)6-8-13(24-2)17(15)22/h5-9,22H,1-4H3/b12-9-
InChIKeyQESNARPCLOSTOB-XFXZXTDPSA-N
XLogP3.76
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.26
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(2-bromo-3,4-dimethoxyphenyl)methylidene]-4-hydroxy-5-methoxy-2-methylisoindol-1-one?
The IUPAC name of (3Z)-3-[(2-bromo-3,4-dimethoxyphenyl)methylidene]-4-hydroxy-5-methoxy-2-methylisoindol-1-one (CID 11258670) is (3Z)-3-[(2-bromo-3,4-dimethoxyphenyl)methylidene]-4-hydroxy-5-methoxy-2-methylisoindol-1-one.
What is the SMILES notation for (3Z)-3-[(2-bromo-3,4-dimethoxyphenyl)methylidene]-4-hydroxy-5-methoxy-2-methylisoindol-1-one?
The canonical SMILES for (3Z)-3-[(2-bromo-3,4-dimethoxyphenyl)methylidene]-4-hydroxy-5-methoxy-2-methylisoindol-1-one is COc1ccc2c(c1O)/C(=C/c1ccc(OC)c(OC)c1Br)N(C)C2=O.
What is the InChIKey of (3Z)-3-[(2-bromo-3,4-dimethoxyphenyl)methylidene]-4-hydroxy-5-methoxy-2-methylisoindol-1-one?
The InChIKey is QESNARPCLOSTOB-XFXZXTDPSA-N. The full InChI is InChI=1S/C19H18BrNO5/c1-21-12(9-10-5-7-14(25-3)18(26-4)16(10)20)15-11(19(21)23)6-8-13(24-2)17(15)22/h5-9,22H,1-4H3/b12-9-.
What are the key properties of (3Z)-3-[(2-bromo-3,4-dimethoxyphenyl)methylidene]-4-hydroxy-5-methoxy-2-methylisoindol-1-one?
(3Z)-3-[(2-bromo-3,4-dimethoxyphenyl)methylidene]-4-hydroxy-5-methoxy-2-methylisoindol-1-one has a molecular weight of 420.26 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(2-bromo-3,4-dimethoxyphenyl)methylidene]-4-hydroxy-5-methoxy-2-methylisoindol-1-one is sourced from PubChem (CID 11258670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).