methyl 4-[[2-[(Z)-(4-oxochromen-3-ylidene)methyl]phenoxy]methyl]benzoate

C25H20O5 — CID 2439631

IUPACmethyl 4-[[2-[(Z)-(4-oxochromen-3-ylidene)methyl]phenoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COc2ccccc2/C=C2/COc3ccccc3C2=O)cc1
InChIInChI=1S/C25H20O5/c1-28-25(27)18-12-10-17(11-13-18)15-29-22-8-4-2-6-19(22)14-20-16-30-23-9-5-3-7-21(23)24(20)26/h2-14H,15-16H2,1H3/b20-14-
InChIKeyPNZKZNFCOKSZAX-ZHZULCJRSA-N
MW400.43 g/mol
LogP4.71
Rot. Bonds5

About methyl 4-[[2-[(Z)-(4-oxochromen-3-ylidene)methyl]phenoxy]methyl]benzoate

methyl 4-[[2-[(Z)-(4-oxochromen-3-ylidene)methyl]phenoxy]methyl]benzoate (PubChem CID 2439631) has the molecular formula C25H20O5 and a molecular weight of 400.43 g/mol. Its IUPAC name is methyl 4-[[2-[(Z)-(4-oxochromen-3-ylidene)methyl]phenoxy]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[(Z)-(4-oxochromen-3-ylidene)methyl]phenoxy]methyl]benzoate
PubChem CID2439631
Molecular FormulaC25H20O5
Molecular Weight400.43 g/mol
Exact Mass400.13
IUPAC Namemethyl 4-[[2-[(Z)-(4-oxochromen-3-ylidene)methyl]phenoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COc2ccccc2/C=C2/COc3ccccc3C2=O)cc1
InChIInChI=1S/C25H20O5/c1-28-25(27)18-12-10-17(11-13-18)15-29-22-8-4-2-6-19(22)14-20-16-30-23-9-5-3-7-21(23)24(20)26/h2-14H,15-16H2,1H3/b20-14-
InChIKeyPNZKZNFCOKSZAX-ZHZULCJRSA-N
XLogP4.71
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[[2-[(Z)-(4-oxochromen-3-ylidene)methyl]phenoxy]methyl]benzoate with MolForge

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Related Compounds

methyl 4-[[2-[(4-oxochromen-3-ylidene)methyl]phenoxy]methyl]benzoate
CID 3898800
methyl 4-[[4-[(4-oxochromen-3-ylidene)methyl]phenoxy]methyl]benzoate
CID 5092070
methyl 3-[(4-oxo-6-phenylmethoxychromen-3-ylidene)methyl]benzoate
CID 54563585
methyl 4-[[2-[(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzoate
CID 3407944
methyl 4-[[2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoate
CID 3315900
methyl 2-[(4-methoxycarbonylphenyl)methoxy]benzoate
CID 7894205
methyl 4-[[4-[(E)-(3-oxo-1H-inden-2-ylidene)methyl]phenoxy]methyl]benzoate
CID 6152860
methyl 4-[[2-[(carbamoylhydrazinylidene)methyl]phenoxy]methyl]benzoate
CID 2165957
(3E)-6-hydroxy-3-[(2-methoxyphenyl)methylidene]chromen-4-one
CID 162395287
methyl 4-[[2-[(E)-3-(4-hydroxyphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate
CID 7946195
methyl 4-[[2-[(methoxycarbonylhydrazinylidene)methyl]phenoxy]methyl]benzoate
CID 2590045
methyl 4-[[2-[(Z)-(2,4-dioxoimidazolidin-1-yl)iminomethyl]phenoxy]methyl]benzoate
CID 9350870

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[(Z)-(4-oxochromen-3-ylidene)methyl]phenoxy]methyl]benzoate?
The IUPAC name of methyl 4-[[2-[(Z)-(4-oxochromen-3-ylidene)methyl]phenoxy]methyl]benzoate (CID 2439631) is methyl 4-[[2-[(Z)-(4-oxochromen-3-ylidene)methyl]phenoxy]methyl]benzoate.
What is the SMILES notation for methyl 4-[[2-[(Z)-(4-oxochromen-3-ylidene)methyl]phenoxy]methyl]benzoate?
The canonical SMILES for methyl 4-[[2-[(Z)-(4-oxochromen-3-ylidene)methyl]phenoxy]methyl]benzoate is COC(=O)c1ccc(COc2ccccc2/C=C2/COc3ccccc3C2=O)cc1.
What is the InChIKey of methyl 4-[[2-[(Z)-(4-oxochromen-3-ylidene)methyl]phenoxy]methyl]benzoate?
The InChIKey is PNZKZNFCOKSZAX-ZHZULCJRSA-N. The full InChI is InChI=1S/C25H20O5/c1-28-25(27)18-12-10-17(11-13-18)15-29-22-8-4-2-6-19(22)14-20-16-30-23-9-5-3-7-21(23)24(20)26/h2-14H,15-16H2,1H3/b20-14-.
What are the key properties of methyl 4-[[2-[(Z)-(4-oxochromen-3-ylidene)methyl]phenoxy]methyl]benzoate?
methyl 4-[[2-[(Z)-(4-oxochromen-3-ylidene)methyl]phenoxy]methyl]benzoate has a molecular weight of 400.43 g/mol, XLogP of 4.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[(Z)-(4-oxochromen-3-ylidene)methyl]phenoxy]methyl]benzoate is sourced from PubChem (CID 2439631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).