methyl 4-[[4-[(E)-(1-methyl-2-oxoindol-3-ylidene)methyl]phenoxy]methyl]benzoate

C25H21NO4 — CID 7972073

IUPACmethyl 4-[[4-[(E)-(1-methyl-2-oxoindol-3-ylidene)methyl]phenoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COc2ccc(/C=C3/C(=O)N(C)c4ccccc43)cc2)cc1
InChIInChI=1S/C25H21NO4/c1-26-23-6-4-3-5-21(23)22(24(26)27)15-17-9-13-20(14-10-17)30-16-18-7-11-19(12-8-18)25(28)29-2/h3-15H,16H2,1-2H3/b22-15+
InChIKeyBRUFXDOSDXZMSH-PXLXIMEGSA-N
MW399.45 g/mol
LogP4.57
Rot. Bonds5

About methyl 4-[[4-[(E)-(1-methyl-2-oxoindol-3-ylidene)methyl]phenoxy]methyl]benzoate

methyl 4-[[4-[(E)-(1-methyl-2-oxoindol-3-ylidene)methyl]phenoxy]methyl]benzoate (PubChem CID 7972073) has the molecular formula C25H21NO4 and a molecular weight of 399.45 g/mol. Its IUPAC name is methyl 4-[[4-[(E)-(1-methyl-2-oxoindol-3-ylidene)methyl]phenoxy]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[(E)-(1-methyl-2-oxoindol-3-ylidene)methyl]phenoxy]methyl]benzoate
PubChem CID7972073
Molecular FormulaC25H21NO4
Molecular Weight399.45 g/mol
Exact Mass399.15
IUPAC Namemethyl 4-[[4-[(E)-(1-methyl-2-oxoindol-3-ylidene)methyl]phenoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COc2ccc(/C=C3/C(=O)N(C)c4ccccc43)cc2)cc1
InChIInChI=1S/C25H21NO4/c1-26-23-6-4-3-5-21(23)22(24(26)27)15-17-9-13-20(14-10-17)30-16-18-7-11-19(12-8-18)25(28)29-2/h3-15H,16H2,1-2H3/b22-15+
InChIKeyBRUFXDOSDXZMSH-PXLXIMEGSA-N
XLogP4.57
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-[[4-[(E)-(1-methyl-2-oxoindol-3-ylidene)methyl]phenoxy]methyl]benzoate with MolForge

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Related Compounds

methyl 4-[[4-[(E)-(3-oxo-1H-inden-2-ylidene)methyl]phenoxy]methyl]benzoate
CID 6152860
methyl 4-[(E)-(5-bromo-1-methyl-2-oxoindol-3-ylidene)methyl]benzoate
CID 2458695
methyl 4-[[4-[(4-oxochromen-3-ylidene)methyl]phenoxy]methyl]benzoate
CID 5092070
1,3-dimethyl-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2261786
(3Z)-3-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-(2-methylpropyl)indol-2-one
CID 126128601
(3Z)-3-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1-(2-methylpropyl)indol-2-one
CID 126126405
methyl 2-[4-[(Z)-(2-oxo-1-propylindol-3-ylidene)methyl]phenoxy]acetate
CID 126125266
3-[(4-fluorophenyl)methylidene]-1-methylindol-2-one
CID 964242
methyl 4-[[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]methyl]benzoate
CID 7946008
methyl 4-[[4-[(Z)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzoate
CID 6250967
methyl 4-[4-oxo-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 3451264
1-methyl-3-[(4-phenylphenyl)methylidene]indol-2-one
CID 4209070

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[(E)-(1-methyl-2-oxoindol-3-ylidene)methyl]phenoxy]methyl]benzoate?
The IUPAC name of methyl 4-[[4-[(E)-(1-methyl-2-oxoindol-3-ylidene)methyl]phenoxy]methyl]benzoate (CID 7972073) is methyl 4-[[4-[(E)-(1-methyl-2-oxoindol-3-ylidene)methyl]phenoxy]methyl]benzoate.
What is the SMILES notation for methyl 4-[[4-[(E)-(1-methyl-2-oxoindol-3-ylidene)methyl]phenoxy]methyl]benzoate?
The canonical SMILES for methyl 4-[[4-[(E)-(1-methyl-2-oxoindol-3-ylidene)methyl]phenoxy]methyl]benzoate is COC(=O)c1ccc(COc2ccc(/C=C3/C(=O)N(C)c4ccccc43)cc2)cc1.
What is the InChIKey of methyl 4-[[4-[(E)-(1-methyl-2-oxoindol-3-ylidene)methyl]phenoxy]methyl]benzoate?
The InChIKey is BRUFXDOSDXZMSH-PXLXIMEGSA-N. The full InChI is InChI=1S/C25H21NO4/c1-26-23-6-4-3-5-21(23)22(24(26)27)15-17-9-13-20(14-10-17)30-16-18-7-11-19(12-8-18)25(28)29-2/h3-15H,16H2,1-2H3/b22-15+.
What are the key properties of methyl 4-[[4-[(E)-(1-methyl-2-oxoindol-3-ylidene)methyl]phenoxy]methyl]benzoate?
methyl 4-[[4-[(E)-(1-methyl-2-oxoindol-3-ylidene)methyl]phenoxy]methyl]benzoate has a molecular weight of 399.45 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[(E)-(1-methyl-2-oxoindol-3-ylidene)methyl]phenoxy]methyl]benzoate is sourced from PubChem (CID 7972073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).