2-[4-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid

C22H22O6 — CID 150183561

IUPAC2-[4-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
SMILESCOc1ccc2c(c1)O/C(=C\c1cc(C)c(OC(C)(C)C(=O)O)c(C)c1)C2=O
InChIInChI=1S/C22H22O6/c1-12-8-14(9-13(2)20(12)28-22(3,4)21(24)25)10-18-19(23)16-7-6-15(26-5)11-17(16)27-18/h6-11H,1-5H3,(H,24,25)/b18-10-
InChIKeyFLXZSEHLAYANGA-ZDLGFXPLSA-N
MW382.41 g/mol
LogP4.17
Rot. Bonds5

About 2-[4-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid

2-[4-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid (PubChem CID 150183561) has the molecular formula C22H22O6 and a molecular weight of 382.41 g/mol. Its IUPAC name is 2-[4-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
PubChem CID150183561
Molecular FormulaC22H22O6
Molecular Weight382.41 g/mol
Exact Mass382.14
IUPAC Name2-[4-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
SMILESCOc1ccc2c(c1)O/C(=C\c1cc(C)c(OC(C)(C)C(=O)O)c(C)c1)C2=O
InChIInChI=1S/C22H22O6/c1-12-8-14(9-13(2)20(12)28-22(3,4)21(24)25)10-18-19(23)16-7-6-15(26-5)11-17(16)27-18/h6-11H,1-5H3,(H,24,25)/b18-10-
InChIKeyFLXZSEHLAYANGA-ZDLGFXPLSA-N
XLogP4.17
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-[4-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid (CID 150183561) is 2-[4-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid is COc1ccc2c(c1)O/C(=C\c1cc(C)c(OC(C)(C)C(=O)O)c(C)c1)C2=O.
What is the InChIKey of 2-[4-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
The InChIKey is FLXZSEHLAYANGA-ZDLGFXPLSA-N. The full InChI is InChI=1S/C22H22O6/c1-12-8-14(9-13(2)20(12)28-22(3,4)21(24)25)10-18-19(23)16-7-6-15(26-5)11-17(16)27-18/h6-11H,1-5H3,(H,24,25)/b18-10-.
What are the key properties of 2-[4-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
2-[4-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid has a molecular weight of 382.41 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 150183561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).