4-[(4-bromophenyl)methylidene]-6,7-dimethoxy-1H-isochromen-3-one

C18H15BrO4 — CID 3705738

IUPAC4-[(4-bromophenyl)methylidene]-6,7-dimethoxy-1H-isochromen-3-one
SMILESCOc1cc2c(cc1OC)C(=Cc1ccc(Br)cc1)C(=O)OC2
InChIInChI=1S/C18H15BrO4/c1-21-16-8-12-10-23-18(20)15(14(12)9-17(16)22-2)7-11-3-5-13(19)6-4-11/h3-9H,10H2,1-2H3
InChIKeyMXFIQQQOZRFJGZ-UHFFFAOYSA-N
MW375.22 g/mol
LogP4.06
Rot. Bonds3

About 4-[(4-bromophenyl)methylidene]-6,7-dimethoxy-1H-isochromen-3-one

4-[(4-bromophenyl)methylidene]-6,7-dimethoxy-1H-isochromen-3-one (PubChem CID 3705738) has the molecular formula C18H15BrO4 and a molecular weight of 375.22 g/mol. Its IUPAC name is 4-[(4-bromophenyl)methylidene]-6,7-dimethoxy-1H-isochromen-3-one.

Molecular Properties

Compound Name4-[(4-bromophenyl)methylidene]-6,7-dimethoxy-1H-isochromen-3-one
PubChem CID3705738
Molecular FormulaC18H15BrO4
Molecular Weight375.22 g/mol
Exact Mass374.02
IUPAC Name4-[(4-bromophenyl)methylidene]-6,7-dimethoxy-1H-isochromen-3-one
SMILESCOc1cc2c(cc1OC)C(=Cc1ccc(Br)cc1)C(=O)OC2
InChIInChI=1S/C18H15BrO4/c1-21-16-8-12-10-23-18(20)15(14(12)9-17(16)22-2)7-11-3-5-13(19)6-4-11/h3-9H,10H2,1-2H3
InChIKeyMXFIQQQOZRFJGZ-UHFFFAOYSA-N
XLogP4.06
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.22
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromophenyl)methylidene]-6,7-dimethoxy-1H-isochromen-3-one?
The IUPAC name of 4-[(4-bromophenyl)methylidene]-6,7-dimethoxy-1H-isochromen-3-one (CID 3705738) is 4-[(4-bromophenyl)methylidene]-6,7-dimethoxy-1H-isochromen-3-one.
What is the SMILES notation for 4-[(4-bromophenyl)methylidene]-6,7-dimethoxy-1H-isochromen-3-one?
The canonical SMILES for 4-[(4-bromophenyl)methylidene]-6,7-dimethoxy-1H-isochromen-3-one is COc1cc2c(cc1OC)C(=Cc1ccc(Br)cc1)C(=O)OC2.
What is the InChIKey of 4-[(4-bromophenyl)methylidene]-6,7-dimethoxy-1H-isochromen-3-one?
The InChIKey is MXFIQQQOZRFJGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrO4/c1-21-16-8-12-10-23-18(20)15(14(12)9-17(16)22-2)7-11-3-5-13(19)6-4-11/h3-9H,10H2,1-2H3.
What are the key properties of 4-[(4-bromophenyl)methylidene]-6,7-dimethoxy-1H-isochromen-3-one?
4-[(4-bromophenyl)methylidene]-6,7-dimethoxy-1H-isochromen-3-one has a molecular weight of 375.22 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromophenyl)methylidene]-6,7-dimethoxy-1H-isochromen-3-one is sourced from PubChem (CID 3705738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).