[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-bromobenzoate

C27H24BrNO4 — CID 95018322

IUPAC[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-bromobenzoate
SMILESCCN(CC)c1ccc(/C=C2\Oc3c(ccc(OC(=O)c4ccccc4Br)c3C)C2=O)cc1
InChIInChI=1S/C27H24BrNO4/c1-4-29(5-2)19-12-10-18(11-13-19)16-24-25(30)21-14-15-23(17(3)26(21)32-24)33-27(31)20-8-6-7-9-22(20)28/h6-16H,4-5H2,1-3H3/b24-16-
InChIKeyOMIGNEKVIGMLPB-JLPGSUDCSA-N
MW506.40 g/mol
LogP6.44
Rot. Bonds6

About [(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-bromobenzoate

[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-bromobenzoate (PubChem CID 95018322) has the molecular formula C27H24BrNO4 and a molecular weight of 506.40 g/mol. Its IUPAC name is [(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-bromobenzoate.

Molecular Properties

Compound Name[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-bromobenzoate
PubChem CID95018322
Molecular FormulaC27H24BrNO4
Molecular Weight506.40 g/mol
Exact Mass505.09
IUPAC Name[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-bromobenzoate
SMILESCCN(CC)c1ccc(/C=C2\Oc3c(ccc(OC(=O)c4ccccc4Br)c3C)C2=O)cc1
InChIInChI=1S/C27H24BrNO4/c1-4-29(5-2)19-12-10-18(11-13-19)16-24-25(30)21-14-15-23(17(3)26(21)32-24)33-27(31)20-8-6-7-9-22(20)28/h6-16H,4-5H2,1-3H3/b24-16-
InChIKeyOMIGNEKVIGMLPB-JLPGSUDCSA-N
XLogP6.44
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.40
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-chlorobenzoate
CID 95018328
[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-methoxyacetate
CID 95021226
[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 4-tert-butylbenzoate
CID 95018331
[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-thiophen-2-ylacetate
CID 95021196
prop-2-enyl 2-[[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]acetate
CID 95023403
[(2Z)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-bromobenzoate
CID 95397707
(2Z)-6-[(6-bromo-4H-1,3-benzodioxin-8-yl)methoxy]-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-1-benzofuran-3-one
CID 95398841
[(2Z)-2-[(4-bromophenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 5-bromo-1-benzofuran-2-carboxylate
CID 95398379
(2Z)-6-[(2-chloro-4-fluorophenyl)methoxy]-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-1-benzofuran-3-one
CID 95023394
ethyl 2-[[(2Z)-2-benzylidene-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 110275249
[2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-3-oxo-1-benzofuran-6-yl] N,N-diethylcarbamate
CID 4887897
[(2Z)-2-[(4-ethoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-chloro-2-phenylacetate
CID 110274219

Frequently Asked Questions

What is the IUPAC name of [(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-bromobenzoate?
The IUPAC name of [(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-bromobenzoate (CID 95018322) is [(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-bromobenzoate.
What is the SMILES notation for [(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-bromobenzoate?
The canonical SMILES for [(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-bromobenzoate is CCN(CC)c1ccc(/C=C2\Oc3c(ccc(OC(=O)c4ccccc4Br)c3C)C2=O)cc1.
What is the InChIKey of [(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-bromobenzoate?
The InChIKey is OMIGNEKVIGMLPB-JLPGSUDCSA-N. The full InChI is InChI=1S/C27H24BrNO4/c1-4-29(5-2)19-12-10-18(11-13-19)16-24-25(30)21-14-15-23(17(3)26(21)32-24)33-27(31)20-8-6-7-9-22(20)28/h6-16H,4-5H2,1-3H3/b24-16-.
What are the key properties of [(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-bromobenzoate?
[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-bromobenzoate has a molecular weight of 506.40 g/mol, XLogP of 6.44, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-bromobenzoate is sourced from PubChem (CID 95018322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).