(3E)-3-[(2-bromophenyl)methylidene]-5,6-dimethoxy-2-[(4-methoxyphenyl)methyl]isoindol-1-one

C25H22BrNO4 — CID 11420230

IUPAC(3E)-3-[(2-bromophenyl)methylidene]-5,6-dimethoxy-2-[(4-methoxyphenyl)methyl]isoindol-1-one
SMILESCOc1ccc(CN2C(=O)c3cc(OC)c(OC)cc3/C2=C\c2ccccc2Br)cc1
InChIInChI=1S/C25H22BrNO4/c1-29-18-10-8-16(9-11-18)15-27-22(12-17-6-4-5-7-21(17)26)19-13-23(30-2)24(31-3)14-20(19)25(27)28/h4-14H,15H2,1-3H3/b22-12+
InChIKeyRHVHJCQGCRDYTF-WSDLNYQXSA-N
MW480.36 g/mol
LogP5.63
Rot. Bonds6

About (3E)-3-[(2-bromophenyl)methylidene]-5,6-dimethoxy-2-[(4-methoxyphenyl)methyl]isoindol-1-one

(3E)-3-[(2-bromophenyl)methylidene]-5,6-dimethoxy-2-[(4-methoxyphenyl)methyl]isoindol-1-one (PubChem CID 11420230) has the molecular formula C25H22BrNO4 and a molecular weight of 480.36 g/mol. Its IUPAC name is (3E)-3-[(2-bromophenyl)methylidene]-5,6-dimethoxy-2-[(4-methoxyphenyl)methyl]isoindol-1-one.

Molecular Properties

Compound Name(3E)-3-[(2-bromophenyl)methylidene]-5,6-dimethoxy-2-[(4-methoxyphenyl)methyl]isoindol-1-one
PubChem CID11420230
Molecular FormulaC25H22BrNO4
Molecular Weight480.36 g/mol
Exact Mass479.07
IUPAC Name(3E)-3-[(2-bromophenyl)methylidene]-5,6-dimethoxy-2-[(4-methoxyphenyl)methyl]isoindol-1-one
SMILESCOc1ccc(CN2C(=O)c3cc(OC)c(OC)cc3/C2=C\c2ccccc2Br)cc1
InChIInChI=1S/C25H22BrNO4/c1-29-18-10-8-16(9-11-18)15-27-22(12-17-6-4-5-7-21(17)26)19-13-23(30-2)24(31-3)14-20(19)25(27)28/h4-14H,15H2,1-3H3/b22-12+
InChIKeyRHVHJCQGCRDYTF-WSDLNYQXSA-N
XLogP5.63
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.36
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(2-bromophenyl)methylidene]-5,6-dimethoxy-2-[(4-methoxyphenyl)methyl]isoindol-1-one?
The IUPAC name of (3E)-3-[(2-bromophenyl)methylidene]-5,6-dimethoxy-2-[(4-methoxyphenyl)methyl]isoindol-1-one (CID 11420230) is (3E)-3-[(2-bromophenyl)methylidene]-5,6-dimethoxy-2-[(4-methoxyphenyl)methyl]isoindol-1-one.
What is the SMILES notation for (3E)-3-[(2-bromophenyl)methylidene]-5,6-dimethoxy-2-[(4-methoxyphenyl)methyl]isoindol-1-one?
The canonical SMILES for (3E)-3-[(2-bromophenyl)methylidene]-5,6-dimethoxy-2-[(4-methoxyphenyl)methyl]isoindol-1-one is COc1ccc(CN2C(=O)c3cc(OC)c(OC)cc3/C2=C\c2ccccc2Br)cc1.
What is the InChIKey of (3E)-3-[(2-bromophenyl)methylidene]-5,6-dimethoxy-2-[(4-methoxyphenyl)methyl]isoindol-1-one?
The InChIKey is RHVHJCQGCRDYTF-WSDLNYQXSA-N. The full InChI is InChI=1S/C25H22BrNO4/c1-29-18-10-8-16(9-11-18)15-27-22(12-17-6-4-5-7-21(17)26)19-13-23(30-2)24(31-3)14-20(19)25(27)28/h4-14H,15H2,1-3H3/b22-12+.
What are the key properties of (3E)-3-[(2-bromophenyl)methylidene]-5,6-dimethoxy-2-[(4-methoxyphenyl)methyl]isoindol-1-one?
(3E)-3-[(2-bromophenyl)methylidene]-5,6-dimethoxy-2-[(4-methoxyphenyl)methyl]isoindol-1-one has a molecular weight of 480.36 g/mol, XLogP of 5.63, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(2-bromophenyl)methylidene]-5,6-dimethoxy-2-[(4-methoxyphenyl)methyl]isoindol-1-one is sourced from PubChem (CID 11420230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).