4-[2-[[(2Z)-2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]benzonitrile

C25H17NO5 — CID 2006645

IUPAC4-[2-[[(2Z)-2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]benzonitrile
SMILESCOc1ccccc1/C=C1\Oc2cc(OCC(=O)c3ccc(C#N)cc3)ccc2C1=O
InChIInChI=1S/C25H17NO5/c1-29-22-5-3-2-4-18(22)12-24-25(28)20-11-10-19(13-23(20)31-24)30-15-21(27)17-8-6-16(14-26)7-9-17/h2-13H,15H2,1H3/b24-12-
InChIKeyJEQDPUCDQXQSEE-MSXFZWOLSA-N
MW411.41 g/mol
LogP4.44
Rot. Bonds6

About 4-[2-[[(2Z)-2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]benzonitrile

4-[2-[[(2Z)-2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]benzonitrile (PubChem CID 2006645) has the molecular formula C25H17NO5 and a molecular weight of 411.41 g/mol. Its IUPAC name is 4-[2-[[(2Z)-2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[[(2Z)-2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]benzonitrile
PubChem CID2006645
Molecular FormulaC25H17NO5
Molecular Weight411.41 g/mol
Exact Mass411.11
IUPAC Name4-[2-[[(2Z)-2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]benzonitrile
SMILESCOc1ccccc1/C=C1\Oc2cc(OCC(=O)c3ccc(C#N)cc3)ccc2C1=O
InChIInChI=1S/C25H17NO5/c1-29-22-5-3-2-4-18(22)12-24-25(28)20-11-10-19(13-23(20)31-24)30-15-21(27)17-8-6-16(14-26)7-9-17/h2-13H,15H2,1H3/b24-12-
InChIKeyJEQDPUCDQXQSEE-MSXFZWOLSA-N
XLogP4.44
TPSA85.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 54.44
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

(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-6-phenacyloxy-1-benzofuran-3-one
CID 2022863
2-[(2-fluorophenyl)methylidene]-6-[2-(4-fluorophenyl)-2-oxoethoxy]-1-benzofuran-3-one
CID 5266178
[2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3,4-dimethoxybenzoate
CID 4252855
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
(2Z)-6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(2-methylphenyl)methylidene]-1-benzofuran-3-one
CID 2014384
(2Z)-6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(2-fluorophenyl)methylidene]-1-benzofuran-3-one
CID 19261157
2-[(4-ethoxyphenyl)methylidene]-6-phenacyloxy-1-benzofuran-3-one
CID 4711133
2-[[2-[[2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]butanedioic acid
CID 4967074
2-[[2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoic acid
CID 4967292
[2-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 3,4-dimethoxybenzoate
CID 18836006
6-[2-(4-fluorophenyl)-2-oxoethoxy]-2-[(4-methoxyphenyl)methylidene]-1-benzofuran-3-one
CID 5266200

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(2Z)-2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]benzonitrile?
The IUPAC name of 4-[2-[[(2Z)-2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]benzonitrile (CID 2006645) is 4-[2-[[(2Z)-2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]benzonitrile.
What is the SMILES notation for 4-[2-[[(2Z)-2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]benzonitrile?
The canonical SMILES for 4-[2-[[(2Z)-2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]benzonitrile is COc1ccccc1/C=C1\Oc2cc(OCC(=O)c3ccc(C#N)cc3)ccc2C1=O.
What is the InChIKey of 4-[2-[[(2Z)-2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]benzonitrile?
The InChIKey is JEQDPUCDQXQSEE-MSXFZWOLSA-N. The full InChI is InChI=1S/C25H17NO5/c1-29-22-5-3-2-4-18(22)12-24-25(28)20-11-10-19(13-23(20)31-24)30-15-21(27)17-8-6-16(14-26)7-9-17/h2-13H,15H2,1H3/b24-12-.
What are the key properties of 4-[2-[[(2Z)-2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]benzonitrile?
4-[2-[[(2Z)-2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]benzonitrile has a molecular weight of 411.41 g/mol, XLogP of 4.44, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(2Z)-2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]benzonitrile is sourced from PubChem (CID 2006645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).