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

C25H26O6 — CID 147877302

IUPAC2-[4-[(Z)-[6-(cyclopropylmethoxy)-3-oxo-1-benzofuran-2-ylidene]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
SMILESCc1cc(/C=C2\Oc3cc(OCC4CC4)ccc3C2=O)cc(C)c1OC(C)(C)C(=O)O
InChIInChI=1S/C25H26O6/c1-14-9-17(10-15(2)23(14)31-25(3,4)24(27)28)11-21-22(26)19-8-7-18(12-20(19)30-21)29-13-16-5-6-16/h7-12,16H,5-6,13H2,1-4H3,(H,27,28)/b21-11-
InChIKeyHZTRXLXFWDPPJS-NHDPSOOVSA-N
MW422.48 g/mol
LogP4.95
Rot. Bonds7

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

2-[4-[(Z)-[6-(cyclopropylmethoxy)-3-oxo-1-benzofuran-2-ylidene]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid (PubChem CID 147877302) has the molecular formula C25H26O6 and a molecular weight of 422.48 g/mol. Its IUPAC name is 2-[4-[(Z)-[6-(cyclopropylmethoxy)-3-oxo-1-benzofuran-2-ylidene]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[(Z)-[6-(cyclopropylmethoxy)-3-oxo-1-benzofuran-2-ylidene]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
PubChem CID147877302
Molecular FormulaC25H26O6
Molecular Weight422.48 g/mol
Exact Mass422.17
IUPAC Name2-[4-[(Z)-[6-(cyclopropylmethoxy)-3-oxo-1-benzofuran-2-ylidene]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
SMILESCc1cc(/C=C2\Oc3cc(OCC4CC4)ccc3C2=O)cc(C)c1OC(C)(C)C(=O)O
InChIInChI=1S/C25H26O6/c1-14-9-17(10-15(2)23(14)31-25(3,4)24(27)28)11-21-22(26)19-8-7-18(12-20(19)30-21)29-13-16-5-6-16/h7-12,16H,5-6,13H2,1-4H3,(H,27,28)/b21-11-
InChIKeyHZTRXLXFWDPPJS-NHDPSOOVSA-N
XLogP4.95
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[4-[(Z)-[6-(cyclopropylmethoxy)-3-oxo-1-benzofuran-2-ylidene]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2,6-dimethyl-4-[[(2Z)-3-oxo-2-[[4-(trifluoromethylsulfanyl)phenyl]methylidene]-1-benzofuran-6-yl]oxymethyl]phenoxy]-2-methylpropanoic acid
CID 164614033
2-[4-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]-2,6-dimethylphenoxy]acetic acid
CID 148528229
tert-butyl 2-[(2-benzylidene-3-oxo-1-benzofuran-6-yl)oxy]acetate
CID 5265366
2-benzylidene-6-[(2-methylphenyl)methoxy]-1-benzofuran-3-one
CID 5265515
tert-butyl 2-[[2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate
CID 4239440
6-(2-oxopropoxy)-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one
CID 4835068
(2Z)-2-benzylidene-6-methoxy-1-benzofuran-3-one
CID 642380
(2R)-2-[[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoic acid
CID 7003430
2-[[2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetic acid
CID 4837017
[(2E)-3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl] 2,2-dimethylpropanoate
CID 2021474
[3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-6-yl] 3-cyclopentylpropanoate
CID 5264522
2-[(4-ethoxyphenyl)methylidene]-6-phenacyloxy-1-benzofuran-3-one
CID 4711133

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-[6-(cyclopropylmethoxy)-3-oxo-1-benzofuran-2-ylidene]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[(Z)-[6-(cyclopropylmethoxy)-3-oxo-1-benzofuran-2-ylidene]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid (CID 147877302) is 2-[4-[(Z)-[6-(cyclopropylmethoxy)-3-oxo-1-benzofuran-2-ylidene]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[(Z)-[6-(cyclopropylmethoxy)-3-oxo-1-benzofuran-2-ylidene]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[(Z)-[6-(cyclopropylmethoxy)-3-oxo-1-benzofuran-2-ylidene]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid is Cc1cc(/C=C2\Oc3cc(OCC4CC4)ccc3C2=O)cc(C)c1OC(C)(C)C(=O)O.
What is the InChIKey of 2-[4-[(Z)-[6-(cyclopropylmethoxy)-3-oxo-1-benzofuran-2-ylidene]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
The InChIKey is HZTRXLXFWDPPJS-NHDPSOOVSA-N. The full InChI is InChI=1S/C25H26O6/c1-14-9-17(10-15(2)23(14)31-25(3,4)24(27)28)11-21-22(26)19-8-7-18(12-20(19)30-21)29-13-16-5-6-16/h7-12,16H,5-6,13H2,1-4H3,(H,27,28)/b21-11-.
What are the key properties of 2-[4-[(Z)-[6-(cyclopropylmethoxy)-3-oxo-1-benzofuran-2-ylidene]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
2-[4-[(Z)-[6-(cyclopropylmethoxy)-3-oxo-1-benzofuran-2-ylidene]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid has a molecular weight of 422.48 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-[4-[(Z)-[6-(cyclopropylmethoxy)-3-oxo-1-benzofuran-2-ylidene]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 147877302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).