2-[2,6-dimethyl-4-[(Z)-(3-oxo-6-propoxy-1-benzofuran-2-ylidene)methyl]phenoxy]-2-methylpropanoic acid

C24H26O6 — CID 150133935

IUPAC2-[2,6-dimethyl-4-[(Z)-(3-oxo-6-propoxy-1-benzofuran-2-ylidene)methyl]phenoxy]-2-methylpropanoic acid
SMILESCCCOc1ccc2c(c1)O/C(=C\c1cc(C)c(OC(C)(C)C(=O)O)c(C)c1)C2=O
InChIInChI=1S/C24H26O6/c1-6-9-28-17-7-8-18-19(13-17)29-20(21(18)25)12-16-10-14(2)22(15(3)11-16)30-24(4,5)23(26)27/h7-8,10-13H,6,9H2,1-5H3,(H,26,27)/b20-12-
InChIKeyFBVJPIRVTFPMGB-NDENLUEZSA-N
MW410.47 g/mol
LogP4.95
Rot. Bonds7

About 2-[2,6-dimethyl-4-[(Z)-(3-oxo-6-propoxy-1-benzofuran-2-ylidene)methyl]phenoxy]-2-methylpropanoic acid

2-[2,6-dimethyl-4-[(Z)-(3-oxo-6-propoxy-1-benzofuran-2-ylidene)methyl]phenoxy]-2-methylpropanoic acid (PubChem CID 150133935) has the molecular formula C24H26O6 and a molecular weight of 410.47 g/mol. Its IUPAC name is 2-[2,6-dimethyl-4-[(Z)-(3-oxo-6-propoxy-1-benzofuran-2-ylidene)methyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[2,6-dimethyl-4-[(Z)-(3-oxo-6-propoxy-1-benzofuran-2-ylidene)methyl]phenoxy]-2-methylpropanoic acid
PubChem CID150133935
Molecular FormulaC24H26O6
Molecular Weight410.47 g/mol
Exact Mass410.17
IUPAC Name2-[2,6-dimethyl-4-[(Z)-(3-oxo-6-propoxy-1-benzofuran-2-ylidene)methyl]phenoxy]-2-methylpropanoic acid
SMILESCCCOc1ccc2c(c1)O/C(=C\c1cc(C)c(OC(C)(C)C(=O)O)c(C)c1)C2=O
InChIInChI=1S/C24H26O6/c1-6-9-28-17-7-8-18-19(13-17)29-20(21(18)25)12-16-10-14(2)22(15(3)11-16)30-24(4,5)23(26)27/h7-8,10-13H,6,9H2,1-5H3,(H,26,27)/b20-12-
InChIKeyFBVJPIRVTFPMGB-NDENLUEZSA-N
XLogP4.95
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 54.95
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-[2,6-dimethyl-4-[(Z)-(3-oxo-6-propoxy-1-benzofuran-2-ylidene)methyl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[2,6-dimethyl-4-[(Z)-(3-oxo-6-propoxy-1-benzofuran-2-ylidene)methyl]phenoxy]-2-methylpropanoic acid (CID 150133935) is 2-[2,6-dimethyl-4-[(Z)-(3-oxo-6-propoxy-1-benzofuran-2-ylidene)methyl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[2,6-dimethyl-4-[(Z)-(3-oxo-6-propoxy-1-benzofuran-2-ylidene)methyl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[2,6-dimethyl-4-[(Z)-(3-oxo-6-propoxy-1-benzofuran-2-ylidene)methyl]phenoxy]-2-methylpropanoic acid is CCCOc1ccc2c(c1)O/C(=C\c1cc(C)c(OC(C)(C)C(=O)O)c(C)c1)C2=O.
What is the InChIKey of 2-[2,6-dimethyl-4-[(Z)-(3-oxo-6-propoxy-1-benzofuran-2-ylidene)methyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is FBVJPIRVTFPMGB-NDENLUEZSA-N. The full InChI is InChI=1S/C24H26O6/c1-6-9-28-17-7-8-18-19(13-17)29-20(21(18)25)12-16-10-14(2)22(15(3)11-16)30-24(4,5)23(26)27/h7-8,10-13H,6,9H2,1-5H3,(H,26,27)/b20-12-.
What are the key properties of 2-[2,6-dimethyl-4-[(Z)-(3-oxo-6-propoxy-1-benzofuran-2-ylidene)methyl]phenoxy]-2-methylpropanoic acid?
2-[2,6-dimethyl-4-[(Z)-(3-oxo-6-propoxy-1-benzofuran-2-ylidene)methyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 410.47 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dimethyl-4-[(Z)-(3-oxo-6-propoxy-1-benzofuran-2-ylidene)methyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 150133935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).