4,5-bis[(4-methoxyphenyl)methyl]xanthen-9-one

C29H24O4 — CID 15441351

IUPAC4,5-bis[(4-methoxyphenyl)methyl]xanthen-9-one
SMILESCOc1ccc(Cc2cccc3c(=O)c4cccc(Cc5ccc(OC)cc5)c4oc23)cc1
InChIInChI=1S/C29H24O4/c1-31-23-13-9-19(10-14-23)17-21-5-3-7-25-27(30)26-8-4-6-22(29(26)33-28(21)25)18-20-11-15-24(32-2)16-12-20/h3-16H,17-18H2,1-2H3
InChIKeyVGAOMOZCYZFVJP-UHFFFAOYSA-N
MW436.51 g/mol
LogP6.14
Rot. Bonds6

About 4,5-bis[(4-methoxyphenyl)methyl]xanthen-9-one

4,5-bis[(4-methoxyphenyl)methyl]xanthen-9-one (PubChem CID 15441351) has the molecular formula C29H24O4 and a molecular weight of 436.51 g/mol. Its IUPAC name is 4,5-bis[(4-methoxyphenyl)methyl]xanthen-9-one.

Molecular Properties

Compound Name4,5-bis[(4-methoxyphenyl)methyl]xanthen-9-one
PubChem CID15441351
Molecular FormulaC29H24O4
Molecular Weight436.51 g/mol
Exact Mass436.17
IUPAC Name4,5-bis[(4-methoxyphenyl)methyl]xanthen-9-one
SMILESCOc1ccc(Cc2cccc3c(=O)c4cccc(Cc5ccc(OC)cc5)c4oc23)cc1
InChIInChI=1S/C29H24O4/c1-31-23-13-9-19(10-14-23)17-21-5-3-7-25-27(30)26-8-4-6-22(29(26)33-28(21)25)18-20-11-15-24(32-2)16-12-20/h3-16H,17-18H2,1-2H3
InChIKeyVGAOMOZCYZFVJP-UHFFFAOYSA-N
XLogP6.14
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.51
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

Flavanone
CID 10251
Flavone
CID 10680
Beta-Naphthoflavone
CID 2361
Xanthone
CID 7020
Cra 13
CID 9799417
4'-Methoxyflavone
CID 77793
Bilobetin
CID 5315459
Chromanone
CID 68110
4'-Methoxyflavanone
CID 102928
2'-Methoxyflavone
CID 146492
Isopongaflavone
CID 10958572
Dimethylstrobochrysin
CID 44257640

Frequently Asked Questions

What is the IUPAC name of 4,5-bis[(4-methoxyphenyl)methyl]xanthen-9-one?
The IUPAC name of 4,5-bis[(4-methoxyphenyl)methyl]xanthen-9-one (CID 15441351) is 4,5-bis[(4-methoxyphenyl)methyl]xanthen-9-one.
What is the SMILES notation for 4,5-bis[(4-methoxyphenyl)methyl]xanthen-9-one?
The canonical SMILES for 4,5-bis[(4-methoxyphenyl)methyl]xanthen-9-one is COc1ccc(Cc2cccc3c(=O)c4cccc(Cc5ccc(OC)cc5)c4oc23)cc1.
What is the InChIKey of 4,5-bis[(4-methoxyphenyl)methyl]xanthen-9-one?
The InChIKey is VGAOMOZCYZFVJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24O4/c1-31-23-13-9-19(10-14-23)17-21-5-3-7-25-27(30)26-8-4-6-22(29(26)33-28(21)25)18-20-11-15-24(32-2)16-12-20/h3-16H,17-18H2,1-2H3.
What are the key properties of 4,5-bis[(4-methoxyphenyl)methyl]xanthen-9-one?
4,5-bis[(4-methoxyphenyl)methyl]xanthen-9-one has a molecular weight of 436.51 g/mol, XLogP of 6.14, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis[(4-methoxyphenyl)methyl]xanthen-9-one is sourced from PubChem (CID 15441351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).