6-[2-(4-chlorophenyl)-2-oxoethoxy]-2-(1H-indol-3-ylmethylidene)-1-benzofuran-3-one

C25H16ClNO4 — CID 3696610

IUPAC6-[2-(4-chlorophenyl)-2-oxoethoxy]-2-(1H-indol-3-ylmethylidene)-1-benzofuran-3-one
SMILESO=C(COc1ccc2c(c1)OC(=Cc1c[nH]c3ccccc13)C2=O)c1ccc(Cl)cc1
InChIInChI=1S/C25H16ClNO4/c26-17-7-5-15(6-8-17)22(28)14-30-18-9-10-20-23(12-18)31-24(25(20)29)11-16-13-27-21-4-2-1-3-19(16)21/h1-13,27H,14H2
InChIKeyQRBJJKUBPYYTGL-UHFFFAOYSA-N
MW429.86 g/mol
LogP5.70
Rot. Bonds5

About 6-[2-(4-chlorophenyl)-2-oxoethoxy]-2-(1H-indol-3-ylmethylidene)-1-benzofuran-3-one

6-[2-(4-chlorophenyl)-2-oxoethoxy]-2-(1H-indol-3-ylmethylidene)-1-benzofuran-3-one (PubChem CID 3696610) has the molecular formula C25H16ClNO4 and a molecular weight of 429.86 g/mol. Its IUPAC name is 6-[2-(4-chlorophenyl)-2-oxoethoxy]-2-(1H-indol-3-ylmethylidene)-1-benzofuran-3-one.

Molecular Properties

Compound Name6-[2-(4-chlorophenyl)-2-oxoethoxy]-2-(1H-indol-3-ylmethylidene)-1-benzofuran-3-one
PubChem CID3696610
Molecular FormulaC25H16ClNO4
Molecular Weight429.86 g/mol
Exact Mass429.08
IUPAC Name6-[2-(4-chlorophenyl)-2-oxoethoxy]-2-(1H-indol-3-ylmethylidene)-1-benzofuran-3-one
SMILESO=C(COc1ccc2c(c1)OC(=Cc1c[nH]c3ccccc13)C2=O)c1ccc(Cl)cc1
InChIInChI=1S/C25H16ClNO4/c26-17-7-5-15(6-8-17)22(28)14-30-18-9-10-20-23(12-18)31-24(25(20)29)11-16-13-27-21-4-2-1-3-19(16)21/h1-13,27H,14H2
InChIKeyQRBJJKUBPYYTGL-UHFFFAOYSA-N
XLogP5.70
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.86
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1H-indol-3-ylmethylidene)-6-(2-methylprop-2-enoxy)-1-benzofuran-3-one
CID 3778988
2-[(4-chlorophenyl)methylidene]-6-phenacyloxy-1-benzofuran-3-one
CID 5266131
6-[2-(4-chlorophenyl)-2-oxoethoxy]-2-[(2,3-dichlorophenyl)methylidene]-1-benzofuran-3-one
CID 4861175
2-[(2-fluorophenyl)methylidene]-6-[2-(4-fluorophenyl)-2-oxoethoxy]-1-benzofuran-3-one
CID 5266178
2-[(2,4-dichlorophenyl)methylidene]-6-[2-(4-fluorophenyl)-2-oxoethoxy]-1-benzofuran-3-one
CID 5266176
[2-(1H-indol-3-ylmethylidene)-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate
CID 3712007
6-[(4-fluorophenyl)methoxy]-2-(1H-indol-3-ylmethylidene)-1-benzofuran-3-one
CID 3713832
6-[(2-chloro-4-fluorophenyl)methoxy]-2-(1H-indol-3-ylmethylidene)-1-benzofuran-3-one
CID 3787607
(2Z)-6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(2-fluorophenyl)methylidene]-1-benzofuran-3-one
CID 19261157
6-[2-(4-chlorophenyl)-2-oxoethoxy]-2-(pyridin-3-ylmethylidene)-1-benzofuran-3-one
CID 4861173
2-[(2-bromophenyl)methylidene]-6-phenacyloxy-1-benzofuran-3-one
CID 3906270
(2Z)-2-[(2-bromophenyl)methylidene]-6-phenacyloxy-1-benzofuran-3-one
CID 2006119

Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-chlorophenyl)-2-oxoethoxy]-2-(1H-indol-3-ylmethylidene)-1-benzofuran-3-one?
The IUPAC name of 6-[2-(4-chlorophenyl)-2-oxoethoxy]-2-(1H-indol-3-ylmethylidene)-1-benzofuran-3-one (CID 3696610) is 6-[2-(4-chlorophenyl)-2-oxoethoxy]-2-(1H-indol-3-ylmethylidene)-1-benzofuran-3-one.
What is the SMILES notation for 6-[2-(4-chlorophenyl)-2-oxoethoxy]-2-(1H-indol-3-ylmethylidene)-1-benzofuran-3-one?
The canonical SMILES for 6-[2-(4-chlorophenyl)-2-oxoethoxy]-2-(1H-indol-3-ylmethylidene)-1-benzofuran-3-one is O=C(COc1ccc2c(c1)OC(=Cc1c[nH]c3ccccc13)C2=O)c1ccc(Cl)cc1.
What is the InChIKey of 6-[2-(4-chlorophenyl)-2-oxoethoxy]-2-(1H-indol-3-ylmethylidene)-1-benzofuran-3-one?
The InChIKey is QRBJJKUBPYYTGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16ClNO4/c26-17-7-5-15(6-8-17)22(28)14-30-18-9-10-20-23(12-18)31-24(25(20)29)11-16-13-27-21-4-2-1-3-19(16)21/h1-13,27H,14H2.
What are the key properties of 6-[2-(4-chlorophenyl)-2-oxoethoxy]-2-(1H-indol-3-ylmethylidene)-1-benzofuran-3-one?
6-[2-(4-chlorophenyl)-2-oxoethoxy]-2-(1H-indol-3-ylmethylidene)-1-benzofuran-3-one has a molecular weight of 429.86 g/mol, XLogP of 5.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-chlorophenyl)-2-oxoethoxy]-2-(1H-indol-3-ylmethylidene)-1-benzofuran-3-one is sourced from PubChem (CID 3696610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).