4-[(Z)-(7-bromo-6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]benzoic acid

C17H11BrO5 — CID 171642094

IUPAC4-[(Z)-(7-bromo-6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]benzoic acid
SMILESCOc1ccc2c(c1Br)O/C(=C\c1ccc(C(=O)O)cc1)C2=O
InChIInChI=1S/C17H11BrO5/c1-22-12-7-6-11-15(19)13(23-16(11)14(12)18)8-9-2-4-10(5-3-9)17(20)21/h2-8H,1H3,(H,20,21)/b13-8-
InChIKeyNSSXZYSMMNYHMO-JYRVWZFOSA-N
MW375.17 g/mol
LogP3.77
Rot. Bonds3

About 4-[(Z)-(7-bromo-6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]benzoic acid

4-[(Z)-(7-bromo-6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]benzoic acid (PubChem CID 171642094) has the molecular formula C17H11BrO5 and a molecular weight of 375.17 g/mol. Its IUPAC name is 4-[(Z)-(7-bromo-6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(Z)-(7-bromo-6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]benzoic acid
PubChem CID171642094
Molecular FormulaC17H11BrO5
Molecular Weight375.17 g/mol
Exact Mass373.98
IUPAC Name4-[(Z)-(7-bromo-6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]benzoic acid
SMILESCOc1ccc2c(c1Br)O/C(=C\c1ccc(C(=O)O)cc1)C2=O
InChIInChI=1S/C17H11BrO5/c1-22-12-7-6-11-15(19)13(23-16(11)14(12)18)8-9-2-4-10(5-3-9)17(20)21/h2-8H,1H3,(H,20,21)/b13-8-
InChIKeyNSSXZYSMMNYHMO-JYRVWZFOSA-N
XLogP3.77
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.17
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(7-bromo-6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]benzoic acid?
The IUPAC name of 4-[(Z)-(7-bromo-6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]benzoic acid (CID 171642094) is 4-[(Z)-(7-bromo-6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]benzoic acid.
What is the SMILES notation for 4-[(Z)-(7-bromo-6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]benzoic acid?
The canonical SMILES for 4-[(Z)-(7-bromo-6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]benzoic acid is COc1ccc2c(c1Br)O/C(=C\c1ccc(C(=O)O)cc1)C2=O.
What is the InChIKey of 4-[(Z)-(7-bromo-6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]benzoic acid?
The InChIKey is NSSXZYSMMNYHMO-JYRVWZFOSA-N. The full InChI is InChI=1S/C17H11BrO5/c1-22-12-7-6-11-15(19)13(23-16(11)14(12)18)8-9-2-4-10(5-3-9)17(20)21/h2-8H,1H3,(H,20,21)/b13-8-.
What are the key properties of 4-[(Z)-(7-bromo-6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]benzoic acid?
4-[(Z)-(7-bromo-6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]benzoic acid has a molecular weight of 375.17 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(7-bromo-6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]benzoic acid is sourced from PubChem (CID 171642094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).