[(2Z)-2-[(2-ethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-bromobenzoate

C24H17BrO5 — CID 19260914

IUPAC[(2Z)-2-[(2-ethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-bromobenzoate
SMILESCCOc1ccccc1/C=C1\Oc2cc(OC(=O)c3ccccc3Br)ccc2C1=O
InChIInChI=1S/C24H17BrO5/c1-2-28-20-10-6-3-7-15(20)13-22-23(26)18-12-11-16(14-21(18)30-22)29-24(27)17-8-4-5-9-19(17)25/h3-14H,2H2,1H3/b22-13-
InChIKeySXARNUSOERKKKF-XKZIYDEJSA-N
MW465.30 g/mol
LogP5.68
Rot. Bonds5

About [(2Z)-2-[(2-ethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-bromobenzoate

[(2Z)-2-[(2-ethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-bromobenzoate (PubChem CID 19260914) has the molecular formula C24H17BrO5 and a molecular weight of 465.30 g/mol. Its IUPAC name is [(2Z)-2-[(2-ethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-bromobenzoate.

Molecular Properties

Compound Name[(2Z)-2-[(2-ethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-bromobenzoate
PubChem CID19260914
Molecular FormulaC24H17BrO5
Molecular Weight465.30 g/mol
Exact Mass464.03
IUPAC Name[(2Z)-2-[(2-ethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-bromobenzoate
SMILESCCOc1ccccc1/C=C1\Oc2cc(OC(=O)c3ccccc3Br)ccc2C1=O
InChIInChI=1S/C24H17BrO5/c1-2-28-20-10-6-3-7-15(20)13-22-23(26)18-12-11-16(14-21(18)30-22)29-24(27)17-8-4-5-9-19(17)25/h3-14H,2H2,1H3/b22-13-
InChIKeySXARNUSOERKKKF-XKZIYDEJSA-N
XLogP5.68
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.30
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[(2-ethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-chlorobutanoate
CID 5264673
[2-[(2-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-fluorobenzoate
CID 3840251
[(2Z)-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-bromobenzoate
CID 2033470
[(2Z)-2-[(2-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-methylbenzoate
CID 2024606
2-[[2-[(2-ethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetonitrile
CID 5266365
[2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3,4-dimethoxybenzoate
CID 4252855
2-[(2-ethoxyphenyl)methylidene]-6-[(2-methylphenyl)methoxy]-1-benzofuran-3-one
CID 5265512
[2-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 2-methylbenzoate
CID 18835885
[2-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 2-chlorobenzoate
CID 18835966
[2-[(2-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-tert-butylbenzoate
CID 3632805
ethyl 2-[2-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenoxy]acetate
CID 7197689
[2-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] (E)-3-phenylprop-2-enoate
CID 18835991

Frequently Asked Questions

What is the IUPAC name of [(2Z)-2-[(2-ethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-bromobenzoate?
The IUPAC name of [(2Z)-2-[(2-ethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-bromobenzoate (CID 19260914) is [(2Z)-2-[(2-ethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-bromobenzoate.
What is the SMILES notation for [(2Z)-2-[(2-ethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-bromobenzoate?
The canonical SMILES for [(2Z)-2-[(2-ethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-bromobenzoate is CCOc1ccccc1/C=C1\Oc2cc(OC(=O)c3ccccc3Br)ccc2C1=O.
What is the InChIKey of [(2Z)-2-[(2-ethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-bromobenzoate?
The InChIKey is SXARNUSOERKKKF-XKZIYDEJSA-N. The full InChI is InChI=1S/C24H17BrO5/c1-2-28-20-10-6-3-7-15(20)13-22-23(26)18-12-11-16(14-21(18)30-22)29-24(27)17-8-4-5-9-19(17)25/h3-14H,2H2,1H3/b22-13-.
What are the key properties of [(2Z)-2-[(2-ethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-bromobenzoate?
[(2Z)-2-[(2-ethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-bromobenzoate has a molecular weight of 465.30 g/mol, XLogP of 5.68, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z)-2-[(2-ethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-bromobenzoate is sourced from PubChem (CID 19260914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).