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

C25H20O5 — CID 5092070

IUPACmethyl 4-[[4-[(4-oxochromen-3-ylidene)methyl]phenoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COc2ccc(C=C3COc4ccccc4C3=O)cc2)cc1
InChIInChI=1S/C25H20O5/c1-28-25(27)19-10-6-18(7-11-19)15-29-21-12-8-17(9-13-21)14-20-16-30-23-5-3-2-4-22(23)24(20)26/h2-14H,15-16H2,1H3
InChIKeyKQUKNGPLJVBBGR-UHFFFAOYSA-N
MW400.43 g/mol
LogP4.71
Rot. Bonds5

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

methyl 4-[[4-[(4-oxochromen-3-ylidene)methyl]phenoxy]methyl]benzoate (PubChem CID 5092070) has the molecular formula C25H20O5 and a molecular weight of 400.43 g/mol. Its IUPAC name is methyl 4-[[4-[(4-oxochromen-3-ylidene)methyl]phenoxy]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[(4-oxochromen-3-ylidene)methyl]phenoxy]methyl]benzoate
PubChem CID5092070
Molecular FormulaC25H20O5
Molecular Weight400.43 g/mol
Exact Mass400.13
IUPAC Namemethyl 4-[[4-[(4-oxochromen-3-ylidene)methyl]phenoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COc2ccc(C=C3COc4ccccc4C3=O)cc2)cc1
InChIInChI=1S/C25H20O5/c1-28-25(27)19-10-6-18(7-11-19)15-29-21-12-8-17(9-13-21)14-20-16-30-23-5-3-2-4-22(23)24(20)26/h2-14H,15-16H2,1H3
InChIKeyKQUKNGPLJVBBGR-UHFFFAOYSA-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'}

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Related Compounds

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-[(E)-(3-oxo-1H-inden-2-ylidene)methyl]phenoxy]methyl]benzoate
CID 6152860
methyl 3-[(4-oxo-6-phenylmethoxychromen-3-ylidene)methyl]benzoate
CID 54563585
3-[4-[(Z)-(4-oxochromen-3-ylidene)methyl]phenoxy]propanoic acid
CID 94132512
2-[4-[(E)-(4-oxochromen-3-ylidene)methyl]phenoxy]acetonitrile
CID 9030486
3-[(4-phenoxyphenyl)methylidene]chromen-4-one
CID 4029259
methyl 4-[[4-[(E)-(1-methyl-2-oxoindol-3-ylidene)methyl]phenoxy]methyl]benzoate
CID 7972073
N-[4-[(E)-(4-oxochromen-3-ylidene)methyl]phenyl]acetamide
CID 17391461
3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methylidene]chromen-4-one
CID 74603716
methyl 4-[[6-[(4-fluorophenyl)methoxy]-3-oxo-1-benzofuran-2-ylidene]methyl]benzoate
CID 5265976
(3Z)-3-[[4-(difluoromethoxy)phenyl]methylidene]chromen-4-one
CID 2444531

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[(4-oxochromen-3-ylidene)methyl]phenoxy]methyl]benzoate?
The IUPAC name of methyl 4-[[4-[(4-oxochromen-3-ylidene)methyl]phenoxy]methyl]benzoate (CID 5092070) is methyl 4-[[4-[(4-oxochromen-3-ylidene)methyl]phenoxy]methyl]benzoate.
What is the SMILES notation for methyl 4-[[4-[(4-oxochromen-3-ylidene)methyl]phenoxy]methyl]benzoate?
The canonical SMILES for methyl 4-[[4-[(4-oxochromen-3-ylidene)methyl]phenoxy]methyl]benzoate is COC(=O)c1ccc(COc2ccc(C=C3COc4ccccc4C3=O)cc2)cc1.
What is the InChIKey of methyl 4-[[4-[(4-oxochromen-3-ylidene)methyl]phenoxy]methyl]benzoate?
The InChIKey is KQUKNGPLJVBBGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20O5/c1-28-25(27)19-10-6-18(7-11-19)15-29-21-12-8-17(9-13-21)14-20-16-30-23-5-3-2-4-22(23)24(20)26/h2-14H,15-16H2,1H3.
What are the key properties of methyl 4-[[4-[(4-oxochromen-3-ylidene)methyl]phenoxy]methyl]benzoate?
methyl 4-[[4-[(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-[[4-[(4-oxochromen-3-ylidene)methyl]phenoxy]methyl]benzoate is sourced from PubChem (CID 5092070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).