tert-butyl 2-[[2-[3-(2-methoxyphenyl)prop-2-enylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate

C24H24O6 — CID 5203073

IUPACtert-butyl 2-[[2-[3-(2-methoxyphenyl)prop-2-enylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate
SMILESCOc1ccccc1C=CC=C1Oc2cc(OCC(=O)OC(C)(C)C)ccc2C1=O
InChIInChI=1S/C24H24O6/c1-24(2,3)30-22(25)15-28-17-12-13-18-21(14-17)29-20(23(18)26)11-7-9-16-8-5-6-10-19(16)27-4/h5-14H,15H2,1-4H3
InChIKeyQKYCXKRZXFUIDN-UHFFFAOYSA-N
MW408.45 g/mol
LogP4.59
Rot. Bonds6

About tert-butyl 2-[[2-[3-(2-methoxyphenyl)prop-2-enylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate

tert-butyl 2-[[2-[3-(2-methoxyphenyl)prop-2-enylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate (PubChem CID 5203073) has the molecular formula C24H24O6 and a molecular weight of 408.45 g/mol. Its IUPAC name is tert-butyl 2-[[2-[3-(2-methoxyphenyl)prop-2-enylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[2-[3-(2-methoxyphenyl)prop-2-enylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate
PubChem CID5203073
Molecular FormulaC24H24O6
Molecular Weight408.45 g/mol
Exact Mass408.16
IUPAC Nametert-butyl 2-[[2-[3-(2-methoxyphenyl)prop-2-enylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate
SMILESCOc1ccccc1C=CC=C1Oc2cc(OCC(=O)OC(C)(C)C)ccc2C1=O
InChIInChI=1S/C24H24O6/c1-24(2,3)30-22(25)15-28-17-12-13-18-21(14-17)29-20(23(18)26)11-7-9-16-8-5-6-10-19(16)27-4/h5-14H,15H2,1-4H3
InChIKeyQKYCXKRZXFUIDN-UHFFFAOYSA-N
XLogP4.59
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[(2Z)-2-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetamide
CID 6220488
tert-butyl 2-[[3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetate
CID 3640913
tert-butyl 2-[(2-benzylidene-3-oxo-1-benzofuran-6-yl)oxy]acetate
CID 5265366
6-[(3-methoxyphenyl)methoxy]-2-[3-(2-methoxyphenyl)prop-2-enylidene]-1-benzofuran-3-one
CID 4861266
ethyl (2R)-2-[[(2Z)-2-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 25427036
tert-butyl 2-[[2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate
CID 5265365
ethyl (2S)-2-[[(2Z)-2-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-3-oxo-1-benzofuran-6-yl]oxy]-2-phenylacetate
CID 2026437
[(2E)-2-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-3-oxo-1-benzofuran-6-yl] thiophene-2-carboxylate
CID 2032951
tert-butyl 2-[[2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate
CID 4239440
tert-butyl 2-[[2-[(3,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate
CID 3680887
ethyl 2-[2-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenoxy]acetate
CID 7197689
4-[2-[[(2Z)-2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]benzonitrile
CID 2006645

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-[3-(2-methoxyphenyl)prop-2-enylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate?
The IUPAC name of tert-butyl 2-[[2-[3-(2-methoxyphenyl)prop-2-enylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate (CID 5203073) is tert-butyl 2-[[2-[3-(2-methoxyphenyl)prop-2-enylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate.
What is the SMILES notation for tert-butyl 2-[[2-[3-(2-methoxyphenyl)prop-2-enylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate?
The canonical SMILES for tert-butyl 2-[[2-[3-(2-methoxyphenyl)prop-2-enylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate is COc1ccccc1C=CC=C1Oc2cc(OCC(=O)OC(C)(C)C)ccc2C1=O.
What is the InChIKey of tert-butyl 2-[[2-[3-(2-methoxyphenyl)prop-2-enylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate?
The InChIKey is QKYCXKRZXFUIDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24O6/c1-24(2,3)30-22(25)15-28-17-12-13-18-21(14-17)29-20(23(18)26)11-7-9-16-8-5-6-10-19(16)27-4/h5-14H,15H2,1-4H3.
What are the key properties of tert-butyl 2-[[2-[3-(2-methoxyphenyl)prop-2-enylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate?
tert-butyl 2-[[2-[3-(2-methoxyphenyl)prop-2-enylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate has a molecular weight of 408.45 g/mol, XLogP of 4.59, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-[3-(2-methoxyphenyl)prop-2-enylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate is sourced from PubChem (CID 5203073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).