(3Z)-3-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-5-(4-chlorophenyl)furan-2-one

C19H14BrClO4 — CID 1362323

IUPAC(3Z)-3-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-5-(4-chlorophenyl)furan-2-one
SMILESCOc1cc(/C=C2/C=C(c3ccc(Cl)cc3)OC2=O)cc(Br)c1OC
InChIInChI=1S/C19H14BrClO4/c1-23-17-9-11(8-15(20)18(17)24-2)7-13-10-16(25-19(13)22)12-3-5-14(21)6-4-12/h3-10H,1-2H3/b13-7-
InChIKeySKLVBNYSGCPGPY-QPEQYQDCSA-N
MW421.67 g/mol
LogP5.10
Rot. Bonds4

About (3Z)-3-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-5-(4-chlorophenyl)furan-2-one

(3Z)-3-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-5-(4-chlorophenyl)furan-2-one (PubChem CID 1362323) has the molecular formula C19H14BrClO4 and a molecular weight of 421.67 g/mol. Its IUPAC name is (3Z)-3-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-5-(4-chlorophenyl)furan-2-one.

Molecular Properties

Compound Name(3Z)-3-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-5-(4-chlorophenyl)furan-2-one
PubChem CID1362323
Molecular FormulaC19H14BrClO4
Molecular Weight421.67 g/mol
Exact Mass419.98
IUPAC Name(3Z)-3-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-5-(4-chlorophenyl)furan-2-one
SMILESCOc1cc(/C=C2/C=C(c3ccc(Cl)cc3)OC2=O)cc(Br)c1OC
InChIInChI=1S/C19H14BrClO4/c1-23-17-9-11(8-15(20)18(17)24-2)7-13-10-16(25-19(13)22)12-3-5-14(21)6-4-12/h3-10H,1-2H3/b13-7-
InChIKeySKLVBNYSGCPGPY-QPEQYQDCSA-N
XLogP5.10
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.67
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (3Z)-3-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-5-(4-chlorophenyl)furan-2-one?
The IUPAC name of (3Z)-3-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-5-(4-chlorophenyl)furan-2-one (CID 1362323) is (3Z)-3-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-5-(4-chlorophenyl)furan-2-one.
What is the SMILES notation for (3Z)-3-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-5-(4-chlorophenyl)furan-2-one?
The canonical SMILES for (3Z)-3-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-5-(4-chlorophenyl)furan-2-one is COc1cc(/C=C2/C=C(c3ccc(Cl)cc3)OC2=O)cc(Br)c1OC.
What is the InChIKey of (3Z)-3-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-5-(4-chlorophenyl)furan-2-one?
The InChIKey is SKLVBNYSGCPGPY-QPEQYQDCSA-N. The full InChI is InChI=1S/C19H14BrClO4/c1-23-17-9-11(8-15(20)18(17)24-2)7-13-10-16(25-19(13)22)12-3-5-14(21)6-4-12/h3-10H,1-2H3/b13-7-.
What are the key properties of (3Z)-3-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-5-(4-chlorophenyl)furan-2-one?
(3Z)-3-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-5-(4-chlorophenyl)furan-2-one has a molecular weight of 421.67 g/mol, XLogP of 5.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-5-(4-chlorophenyl)furan-2-one is sourced from PubChem (CID 1362323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).