(2Z)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]-5-chloro-1-benzofuran-3-one

C19H10BrClO3 — CID 18823709

IUPAC(2Z)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]-5-chloro-1-benzofuran-3-one
SMILESO=C1/C(=C/c2ccc(-c3ccc(Br)cc3)o2)Oc2ccc(Cl)cc21
InChIInChI=1S/C19H10BrClO3/c20-12-3-1-11(2-4-12)16-8-6-14(23-16)10-18-19(22)15-9-13(21)5-7-17(15)24-18/h1-10H/b18-10-
InChIKeyHMHAFXSOCODPOP-ZDLGFXPLSA-N
MW401.64 g/mol
LogP5.98
Rot. Bonds2

About (2Z)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]-5-chloro-1-benzofuran-3-one

(2Z)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]-5-chloro-1-benzofuran-3-one (PubChem CID 18823709) has the molecular formula C19H10BrClO3 and a molecular weight of 401.64 g/mol. Its IUPAC name is (2Z)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]-5-chloro-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]-5-chloro-1-benzofuran-3-one
PubChem CID18823709
Molecular FormulaC19H10BrClO3
Molecular Weight401.64 g/mol
Exact Mass399.95
IUPAC Name(2Z)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]-5-chloro-1-benzofuran-3-one
SMILESO=C1/C(=C/c2ccc(-c3ccc(Br)cc3)o2)Oc2ccc(Cl)cc21
InChIInChI=1S/C19H10BrClO3/c20-12-3-1-11(2-4-12)16-8-6-14(23-16)10-18-19(22)15-9-13(21)5-7-17(15)24-18/h1-10H/b18-10-
InChIKeyHMHAFXSOCODPOP-ZDLGFXPLSA-N
XLogP5.98
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.64
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_I(6)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]-5-chloro-1-benzofuran-3-one?
The IUPAC name of (2Z)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]-5-chloro-1-benzofuran-3-one (CID 18823709) is (2Z)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]-5-chloro-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]-5-chloro-1-benzofuran-3-one?
The canonical SMILES for (2Z)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]-5-chloro-1-benzofuran-3-one is O=C1/C(=C/c2ccc(-c3ccc(Br)cc3)o2)Oc2ccc(Cl)cc21.
What is the InChIKey of (2Z)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]-5-chloro-1-benzofuran-3-one?
The InChIKey is HMHAFXSOCODPOP-ZDLGFXPLSA-N. The full InChI is InChI=1S/C19H10BrClO3/c20-12-3-1-11(2-4-12)16-8-6-14(23-16)10-18-19(22)15-9-13(21)5-7-17(15)24-18/h1-10H/b18-10-.
What are the key properties of (2Z)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]-5-chloro-1-benzofuran-3-one?
(2Z)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]-5-chloro-1-benzofuran-3-one has a molecular weight of 401.64 g/mol, XLogP of 5.98, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]-5-chloro-1-benzofuran-3-one is sourced from PubChem (CID 18823709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).