methyl 3-[(4-oxo-6-phenylmethoxychromen-3-ylidene)methyl]benzoate

C25H20O5 — CID 54563585

IUPACmethyl 3-[(4-oxo-6-phenylmethoxychromen-3-ylidene)methyl]benzoate
SMILESCOC(=O)c1cccc(C=C2COc3ccc(OCc4ccccc4)cc3C2=O)c1
InChIInChI=1S/C25H20O5/c1-28-25(27)19-9-5-8-18(12-19)13-20-16-30-23-11-10-21(14-22(23)24(20)26)29-15-17-6-3-2-4-7-17/h2-14H,15-16H2,1H3
InChIKeyZSGVSNFPPVYEKL-UHFFFAOYSA-N
MW400.43 g/mol
LogP4.71
Rot. Bonds5

About methyl 3-[(4-oxo-6-phenylmethoxychromen-3-ylidene)methyl]benzoate

methyl 3-[(4-oxo-6-phenylmethoxychromen-3-ylidene)methyl]benzoate (PubChem CID 54563585) has the molecular formula C25H20O5 and a molecular weight of 400.43 g/mol. Its IUPAC name is methyl 3-[(4-oxo-6-phenylmethoxychromen-3-ylidene)methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(4-oxo-6-phenylmethoxychromen-3-ylidene)methyl]benzoate
PubChem CID54563585
Molecular FormulaC25H20O5
Molecular Weight400.43 g/mol
Exact Mass400.13
IUPAC Namemethyl 3-[(4-oxo-6-phenylmethoxychromen-3-ylidene)methyl]benzoate
SMILESCOC(=O)c1cccc(C=C2COc3ccc(OCc4ccccc4)cc3C2=O)c1
InChIInChI=1S/C25H20O5/c1-28-25(27)19-9-5-8-18(12-19)13-20-16-30-23-11-10-21(14-22(23)24(20)26)29-15-17-6-3-2-4-7-17/h2-14H,15-16H2,1H3
InChIKeyZSGVSNFPPVYEKL-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-[[4-[(4-oxochromen-3-ylidene)methyl]phenoxy]methyl]benzoate
CID 5092070
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
(3E)-6-methoxy-3-[(4-methoxyphenyl)methylidene]chromen-4-one
CID 6449188
(3E)-3-[(4-ethoxyphenyl)methylidene]-6-methoxychromen-4-one
CID 31762948
3-[(4-ethoxyphenyl)methylidene]-6-methoxychromen-4-one
CID 74618182
methyl 3-[2-(4-phenylmethoxyphenyl)ethyl]benzoate
CID 175245532
(3E)-6-bromo-3-[(3-hydroxyphenyl)methylidene]chromen-4-one
CID 18149932
(3E)-3-[(3-hydroxy-4-methoxyphenyl)methylidene]-6-methoxychromen-4-one
CID 24662437
(3E)-3-[[4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-7-phenylmethoxychromen-4-one
CID 118734146
dimethyl 5-phenylmethoxybenzene-1,3-dicarboxylate
CID 7643390

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-oxo-6-phenylmethoxychromen-3-ylidene)methyl]benzoate?
The IUPAC name of methyl 3-[(4-oxo-6-phenylmethoxychromen-3-ylidene)methyl]benzoate (CID 54563585) is methyl 3-[(4-oxo-6-phenylmethoxychromen-3-ylidene)methyl]benzoate.
What is the SMILES notation for methyl 3-[(4-oxo-6-phenylmethoxychromen-3-ylidene)methyl]benzoate?
The canonical SMILES for methyl 3-[(4-oxo-6-phenylmethoxychromen-3-ylidene)methyl]benzoate is COC(=O)c1cccc(C=C2COc3ccc(OCc4ccccc4)cc3C2=O)c1.
What is the InChIKey of methyl 3-[(4-oxo-6-phenylmethoxychromen-3-ylidene)methyl]benzoate?
The InChIKey is ZSGVSNFPPVYEKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20O5/c1-28-25(27)19-9-5-8-18(12-19)13-20-16-30-23-11-10-21(14-22(23)24(20)26)29-15-17-6-3-2-4-7-17/h2-14H,15-16H2,1H3.
What are the key properties of methyl 3-[(4-oxo-6-phenylmethoxychromen-3-ylidene)methyl]benzoate?
methyl 3-[(4-oxo-6-phenylmethoxychromen-3-ylidene)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 3-[(4-oxo-6-phenylmethoxychromen-3-ylidene)methyl]benzoate is sourced from PubChem (CID 54563585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).