[2-[(2-ethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-chlorobutanoate

C21H19ClO5 — CID 5264673

IUPAC[2-[(2-ethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-chlorobutanoate
SMILESCCOc1ccccc1C=C1Oc2cc(OC(=O)CCCCl)ccc2C1=O
InChIInChI=1S/C21H19ClO5/c1-2-25-17-7-4-3-6-14(17)12-19-21(24)16-10-9-15(13-18(16)27-19)26-20(23)8-5-11-22/h3-4,6-7,9-10,12-13H,2,5,8,11H2,1H3
InChIKeyGPVLKIBXSFZSBB-UHFFFAOYSA-N
MW386.83 g/mol
LogP4.63
Rot. Bonds7

About [2-[(2-ethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-chlorobutanoate

[2-[(2-ethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-chlorobutanoate (PubChem CID 5264673) has the molecular formula C21H19ClO5 and a molecular weight of 386.83 g/mol. Its IUPAC name is [2-[(2-ethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-chlorobutanoate.

Molecular Properties

Compound Name[2-[(2-ethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-chlorobutanoate
PubChem CID5264673
Molecular FormulaC21H19ClO5
Molecular Weight386.83 g/mol
Exact Mass386.09
IUPAC Name[2-[(2-ethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-chlorobutanoate
SMILESCCOc1ccccc1C=C1Oc2cc(OC(=O)CCCCl)ccc2C1=O
InChIInChI=1S/C21H19ClO5/c1-2-25-17-7-4-3-6-14(17)12-19-21(24)16-10-9-15(13-18(16)27-19)26-20(23)8-5-11-22/h3-4,6-7,9-10,12-13H,2,5,8,11H2,1H3
InChIKeyGPVLKIBXSFZSBB-UHFFFAOYSA-N
XLogP4.63
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.83
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2Z)-2-[(2-ethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-bromobenzoate
CID 19260914
[2-[(2,6-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-chlorobutanoate
CID 5264671
[(2Z)-2-[(2,6-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-chlorobutanoate
CID 6315686
2-[[2-[(2-ethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetonitrile
CID 5266365
ethyl 2-[2-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenoxy]acetate
CID 7197689
2-[(2-ethoxyphenyl)methylidene]-6-[(2-methylphenyl)methoxy]-1-benzofuran-3-one
CID 5265512
[2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-chlorobutanoate
CID 5264645
6-[(2,4-dichlorophenyl)methoxy]-2-[(2-ethoxyphenyl)methylidene]-1-benzofuran-3-one
CID 5265863
[2-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] (E)-3-phenylprop-2-enoate
CID 18835991
[(2Z)-2-[(2,3-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] propanoate
CID 6198889
[2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3,4-dimethoxybenzoate
CID 4252855
[2-ethoxy-6-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 3-methoxybenzoate
CID 18835957

Frequently Asked Questions

What is the IUPAC name of [2-[(2-ethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-chlorobutanoate?
The IUPAC name of [2-[(2-ethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-chlorobutanoate (CID 5264673) is [2-[(2-ethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-chlorobutanoate.
What is the SMILES notation for [2-[(2-ethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-chlorobutanoate?
The canonical SMILES for [2-[(2-ethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-chlorobutanoate is CCOc1ccccc1C=C1Oc2cc(OC(=O)CCCCl)ccc2C1=O.
What is the InChIKey of [2-[(2-ethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-chlorobutanoate?
The InChIKey is GPVLKIBXSFZSBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClO5/c1-2-25-17-7-4-3-6-14(17)12-19-21(24)16-10-9-15(13-18(16)27-19)26-20(23)8-5-11-22/h3-4,6-7,9-10,12-13H,2,5,8,11H2,1H3.
What are the key properties of [2-[(2-ethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-chlorobutanoate?
[2-[(2-ethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-chlorobutanoate has a molecular weight of 386.83 g/mol, XLogP of 4.63, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-ethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-chlorobutanoate is sourced from PubChem (CID 5264673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).