methyl 4-[[4-[(E)-(3-oxo-1H-inden-2-ylidene)methyl]phenoxy]methyl]benzoate

C25H20O4 — CID 6152860

IUPACmethyl 4-[[4-[(E)-(3-oxo-1H-inden-2-ylidene)methyl]phenoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COc2ccc(/C=C3\Cc4ccccc4C3=O)cc2)cc1
InChIInChI=1S/C25H20O4/c1-28-25(27)19-10-6-18(7-11-19)16-29-22-12-8-17(9-13-22)14-21-15-20-4-2-3-5-23(20)24(21)26/h2-14H,15-16H2,1H3/b21-14+
InChIKeyINYYOKSXHVSYMA-KGENOOAVSA-N
MW384.43 g/mol
LogP4.87
Rot. Bonds5

About methyl 4-[[4-[(E)-(3-oxo-1H-inden-2-ylidene)methyl]phenoxy]methyl]benzoate

methyl 4-[[4-[(E)-(3-oxo-1H-inden-2-ylidene)methyl]phenoxy]methyl]benzoate (PubChem CID 6152860) has the molecular formula C25H20O4 and a molecular weight of 384.43 g/mol. Its IUPAC name is methyl 4-[[4-[(E)-(3-oxo-1H-inden-2-ylidene)methyl]phenoxy]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[(E)-(3-oxo-1H-inden-2-ylidene)methyl]phenoxy]methyl]benzoate
PubChem CID6152860
Molecular FormulaC25H20O4
Molecular Weight384.43 g/mol
Exact Mass384.14
IUPAC Namemethyl 4-[[4-[(E)-(3-oxo-1H-inden-2-ylidene)methyl]phenoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COc2ccc(/C=C3\Cc4ccccc4C3=O)cc2)cc1
InChIInChI=1S/C25H20O4/c1-28-25(27)19-10-6-18(7-11-19)16-29-22-12-8-17(9-13-22)14-21-15-20-4-2-3-5-23(20)24(21)26/h2-14H,15-16H2,1H3/b21-14+
InChIKeyINYYOKSXHVSYMA-KGENOOAVSA-N
XLogP4.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

methyl 4-[[4-[(4-oxochromen-3-ylidene)methyl]phenoxy]methyl]benzoate
CID 5092070
(2E)-2-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3H-inden-1-one
CID 126373740
(2Z)-2-[(4-ethylphenyl)methylidene]-3H-inden-1-one
CID 2697157
methyl 4-[[4-[(E)-(1-methyl-2-oxoindol-3-ylidene)methyl]phenoxy]methyl]benzoate
CID 7972073
(2E)-2-[[3-[(4-bromophenyl)methoxy]phenyl]methylidene]-3H-inden-1-one
CID 126372814
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-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoate
CID 3876986
methyl 4-[[4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoate
CID 2407179
methyl 4-[[2-[(Z)-(4-oxochromen-3-ylidene)methyl]phenoxy]methyl]benzoate
CID 2439631
methyl 4-[[2-[(4-oxochromen-3-ylidene)methyl]phenoxy]methyl]benzoate
CID 3898800
methyl 4-(4-phenylmethoxybenzoyl)benzoate
CID 11681743

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[(E)-(3-oxo-1H-inden-2-ylidene)methyl]phenoxy]methyl]benzoate?
The IUPAC name of methyl 4-[[4-[(E)-(3-oxo-1H-inden-2-ylidene)methyl]phenoxy]methyl]benzoate (CID 6152860) is methyl 4-[[4-[(E)-(3-oxo-1H-inden-2-ylidene)methyl]phenoxy]methyl]benzoate.
What is the SMILES notation for methyl 4-[[4-[(E)-(3-oxo-1H-inden-2-ylidene)methyl]phenoxy]methyl]benzoate?
The canonical SMILES for methyl 4-[[4-[(E)-(3-oxo-1H-inden-2-ylidene)methyl]phenoxy]methyl]benzoate is COC(=O)c1ccc(COc2ccc(/C=C3\Cc4ccccc4C3=O)cc2)cc1.
What is the InChIKey of methyl 4-[[4-[(E)-(3-oxo-1H-inden-2-ylidene)methyl]phenoxy]methyl]benzoate?
The InChIKey is INYYOKSXHVSYMA-KGENOOAVSA-N. The full InChI is InChI=1S/C25H20O4/c1-28-25(27)19-10-6-18(7-11-19)16-29-22-12-8-17(9-13-22)14-21-15-20-4-2-3-5-23(20)24(21)26/h2-14H,15-16H2,1H3/b21-14+.
What are the key properties of methyl 4-[[4-[(E)-(3-oxo-1H-inden-2-ylidene)methyl]phenoxy]methyl]benzoate?
methyl 4-[[4-[(E)-(3-oxo-1H-inden-2-ylidene)methyl]phenoxy]methyl]benzoate has a molecular weight of 384.43 g/mol, XLogP of 4.87, 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)-(3-oxo-1H-inden-2-ylidene)methyl]phenoxy]methyl]benzoate is sourced from PubChem (CID 6152860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).