[(2Z)-2-[(4-bromophenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 5-bromo-1-benzofuran-2-carboxylate

C25H14Br2O5 — CID 95398379

IUPAC[(2Z)-2-[(4-bromophenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 5-bromo-1-benzofuran-2-carboxylate
SMILESCc1c(OC(=O)c2cc3cc(Br)ccc3o2)ccc2c1O/C(=C\c1ccc(Br)cc1)C2=O
InChIInChI=1S/C25H14Br2O5/c1-13-19(32-25(29)22-12-15-11-17(27)6-8-20(15)30-22)9-7-18-23(28)21(31-24(13)18)10-14-2-4-16(26)5-3-14/h2-12H,1H3/b21-10-
InChIKeyINLROCMUGXQFOO-FBHDLOMBSA-N
MW554.19 g/mol
LogP7.10
Rot. Bonds3

About [(2Z)-2-[(4-bromophenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 5-bromo-1-benzofuran-2-carboxylate

[(2Z)-2-[(4-bromophenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 5-bromo-1-benzofuran-2-carboxylate (PubChem CID 95398379) has the molecular formula C25H14Br2O5 and a molecular weight of 554.19 g/mol. Its IUPAC name is [(2Z)-2-[(4-bromophenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 5-bromo-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[(2Z)-2-[(4-bromophenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 5-bromo-1-benzofuran-2-carboxylate
PubChem CID95398379
Molecular FormulaC25H14Br2O5
Molecular Weight554.19 g/mol
Exact Mass551.92
IUPAC Name[(2Z)-2-[(4-bromophenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 5-bromo-1-benzofuran-2-carboxylate
SMILESCc1c(OC(=O)c2cc3cc(Br)ccc3o2)ccc2c1O/C(=C\c1ccc(Br)cc1)C2=O
InChIInChI=1S/C25H14Br2O5/c1-13-19(32-25(29)22-12-15-11-17(27)6-8-20(15)30-22)9-7-18-23(28)21(31-24(13)18)10-14-2-4-16(26)5-3-14/h2-12H,1H3/b21-10-
InChIKeyINLROCMUGXQFOO-FBHDLOMBSA-N
XLogP7.10
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.19
LogP ≤ 57.10
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

[(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 3,4,5-trimethoxybenzoate
CID 95397764
[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-bromobenzoate
CID 95018322
[(2Z)-2-[(4-ethoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 5-bromo-1-benzofuran-2-carboxylate
CID 95398401
[(2Z)-2-[(4-tert-butylphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-chloropropanoate
CID 110274536
[(2Z)-4-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-bromo-1-benzofuran-2-carboxylate
CID 95398408
[7-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 2,6-dimethoxybenzoate
CID 4836530
[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 5-bromo-1-benzofuran-2-carboxylate
CID 19229425
[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-chlorobenzoate
CID 95018328
(2Z)-6-[(6-bromo-4H-1,3-benzodioxin-8-yl)methoxy]-2-[(4-bromophenyl)methylidene]-7-methyl-1-benzofuran-3-one
CID 95398829
[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 5-bromo-1-benzofuran-2-carboxylate
CID 19225482
(2-tert-butylphenyl) 5-bromo-1-benzofuran-2-carboxylate
CID 19225464
[(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 5-bromo-1-benzofuran-2-carboxylate
CID 95398411

Frequently Asked Questions

What is the IUPAC name of [(2Z)-2-[(4-bromophenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 5-bromo-1-benzofuran-2-carboxylate?
The IUPAC name of [(2Z)-2-[(4-bromophenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 5-bromo-1-benzofuran-2-carboxylate (CID 95398379) is [(2Z)-2-[(4-bromophenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 5-bromo-1-benzofuran-2-carboxylate.
What is the SMILES notation for [(2Z)-2-[(4-bromophenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 5-bromo-1-benzofuran-2-carboxylate?
The canonical SMILES for [(2Z)-2-[(4-bromophenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 5-bromo-1-benzofuran-2-carboxylate is Cc1c(OC(=O)c2cc3cc(Br)ccc3o2)ccc2c1O/C(=C\c1ccc(Br)cc1)C2=O.
What is the InChIKey of [(2Z)-2-[(4-bromophenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 5-bromo-1-benzofuran-2-carboxylate?
The InChIKey is INLROCMUGXQFOO-FBHDLOMBSA-N. The full InChI is InChI=1S/C25H14Br2O5/c1-13-19(32-25(29)22-12-15-11-17(27)6-8-20(15)30-22)9-7-18-23(28)21(31-24(13)18)10-14-2-4-16(26)5-3-14/h2-12H,1H3/b21-10-.
What are the key properties of [(2Z)-2-[(4-bromophenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 5-bromo-1-benzofuran-2-carboxylate?
[(2Z)-2-[(4-bromophenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 5-bromo-1-benzofuran-2-carboxylate has a molecular weight of 554.19 g/mol, XLogP of 7.10, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z)-2-[(4-bromophenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 5-bromo-1-benzofuran-2-carboxylate is sourced from PubChem (CID 95398379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).