[3-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 4-bromobenzoate

C23H15BrO5 — CID 18835936

IUPAC[3-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 4-bromobenzoate
SMILESCOc1ccc2c(c1)O/C(=C\c1cccc(OC(=O)c3ccc(Br)cc3)c1)C2=O
InChIInChI=1S/C23H15BrO5/c1-27-17-9-10-19-20(13-17)29-21(22(19)25)12-14-3-2-4-18(11-14)28-23(26)15-5-7-16(24)8-6-15/h2-13H,1H3/b21-12-
InChIKeyPJDLCKAODLOHEV-MTJSOVHGSA-N
MW451.27 g/mol
LogP5.29
Rot. Bonds4

About [3-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 4-bromobenzoate

[3-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 4-bromobenzoate (PubChem CID 18835936) has the molecular formula C23H15BrO5 and a molecular weight of 451.27 g/mol. Its IUPAC name is [3-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 4-bromobenzoate.

Molecular Properties

Compound Name[3-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 4-bromobenzoate
PubChem CID18835936
Molecular FormulaC23H15BrO5
Molecular Weight451.27 g/mol
Exact Mass450.01
IUPAC Name[3-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 4-bromobenzoate
SMILESCOc1ccc2c(c1)O/C(=C\c1cccc(OC(=O)c3ccc(Br)cc3)c1)C2=O
InChIInChI=1S/C23H15BrO5/c1-27-17-9-10-19-20(13-17)29-21(22(19)25)12-14-3-2-4-18(11-14)28-23(26)15-5-7-16(24)8-6-15/h2-13H,1H3/b21-12-
InChIKeyPJDLCKAODLOHEV-MTJSOVHGSA-N
XLogP5.29
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.27
LogP ≤ 55.29
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

[3-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 4-chlorobenzoate
CID 18835906
[(2Z)-2-[(3-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate
CID 2020626
[(2Z)-2-[(3-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate
CID 2015031
[(2Z)-2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-methoxybenzoate
CID 19260816
[2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate
CID 3277650
[(2Z)-2-[(3-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate
CID 2018603
[2-[(4-ethylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-bromobenzoate
CID 4684208
[(2Z)-2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-chlorobenzoate
CID 2022079
[2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate
CID 4311561
[2-[(3-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2,6-dimethoxybenzoate
CID 3430286
6-[(4-bromophenyl)methoxy]-2-[(3-methoxyphenyl)methylidene]-1-benzofuran-3-one
CID 3810008
[3-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 3,4-dimethoxybenzoate
CID 18836008

Frequently Asked Questions

What is the IUPAC name of [3-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 4-bromobenzoate?
The IUPAC name of [3-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 4-bromobenzoate (CID 18835936) is [3-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 4-bromobenzoate.
What is the SMILES notation for [3-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 4-bromobenzoate?
The canonical SMILES for [3-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 4-bromobenzoate is COc1ccc2c(c1)O/C(=C\c1cccc(OC(=O)c3ccc(Br)cc3)c1)C2=O.
What is the InChIKey of [3-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 4-bromobenzoate?
The InChIKey is PJDLCKAODLOHEV-MTJSOVHGSA-N. The full InChI is InChI=1S/C23H15BrO5/c1-27-17-9-10-19-20(13-17)29-21(22(19)25)12-14-3-2-4-18(11-14)28-23(26)15-5-7-16(24)8-6-15/h2-13H,1H3/b21-12-.
What are the key properties of [3-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 4-bromobenzoate?
[3-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 4-bromobenzoate has a molecular weight of 451.27 g/mol, XLogP of 5.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 4-bromobenzoate is sourced from PubChem (CID 18835936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).