3-[2-(4-acetylphenoxy)ethoxy]-2-(3,4-dimethoxyphenyl)-5,7-dimethoxychromen-4-one

C29H28O9 — CID 15965500

IUPAC3-[2-(4-acetylphenoxy)ethoxy]-2-(3,4-dimethoxyphenyl)-5,7-dimethoxychromen-4-one
SMILESCOc1cc(OC)c2c(=O)c(OCCOc3ccc(C(C)=O)cc3)c(-c3ccc(OC)c(OC)c3)oc2c1
InChIInChI=1S/C29H28O9/c1-17(30)18-6-9-20(10-7-18)36-12-13-37-29-27(31)26-24(35-5)15-21(32-2)16-25(26)38-28(29)19-8-11-22(33-3)23(14-19)34-4/h6-11,14-16H,12-13H2,1-5H3
InChIKeyXGVOUCKVINKIDL-UHFFFAOYSA-N
MW520.53 g/mol
LogP5.15
Rot. Bonds11

About 3-[2-(4-acetylphenoxy)ethoxy]-2-(3,4-dimethoxyphenyl)-5,7-dimethoxychromen-4-one

3-[2-(4-acetylphenoxy)ethoxy]-2-(3,4-dimethoxyphenyl)-5,7-dimethoxychromen-4-one (PubChem CID 15965500) has the molecular formula C29H28O9 and a molecular weight of 520.53 g/mol. Its IUPAC name is 3-[2-(4-acetylphenoxy)ethoxy]-2-(3,4-dimethoxyphenyl)-5,7-dimethoxychromen-4-one.

Molecular Properties

Compound Name3-[2-(4-acetylphenoxy)ethoxy]-2-(3,4-dimethoxyphenyl)-5,7-dimethoxychromen-4-one
PubChem CID15965500
Molecular FormulaC29H28O9
Molecular Weight520.53 g/mol
Exact Mass520.17
IUPAC Name3-[2-(4-acetylphenoxy)ethoxy]-2-(3,4-dimethoxyphenyl)-5,7-dimethoxychromen-4-one
SMILESCOc1cc(OC)c2c(=O)c(OCCOc3ccc(C(C)=O)cc3)c(-c3ccc(OC)c(OC)c3)oc2c1
InChIInChI=1S/C29H28O9/c1-17(30)18-6-9-20(10-7-18)36-12-13-37-29-27(31)26-24(35-5)15-21(32-2)16-25(26)38-28(29)19-8-11-22(33-3)23(14-19)34-4/h6-11,14-16H,12-13H2,1-5H3
InChIKeyXGVOUCKVINKIDL-UHFFFAOYSA-N
XLogP5.15
TPSA102.66 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.53
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(4-acetylphenoxy)propoxy]-2-(3,4-dimethoxyphenyl)-7-ethyl-5-methoxychromen-4-one
CID 68892528
2-(3,4-dimethoxyphenyl)-3-(3-hydroxypropoxy)-5,7-dimethoxychromen-4-one
CID 101179168
2-(3,4-dimethoxyphenyl)-3-ethoxy-5,7-dimethoxychromen-4-one
CID 97032110
2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-3-(2-phenylethoxy)chromen-4-one
CID 59838501
3-[[4-[2-[2-(4-chlorooxy-3-methoxyphenyl)-5,7-dimethoxy-4-oxochromen-3-yl]oxyethoxy]benzoyl]amino]-2-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 143039657
5-[1-[4-[2-[2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-4-oxochromen-3-yl]oxyethylsulfanyl]phenyl]ethenyl]-4-hydroxy-3H-1,3-thiazol-2-one
CID 91428761
[2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-4-oxochromen-3-yl] 2-(4-phenylphenyl)acetate
CID 46702115
2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 14234930
2-(3,4-dimethoxyphenyl)-5-hydroxy-3,7-dimethoxychromen-4-one;methoxymethane
CID 68984342
2-(4-hydroxyphenyl)-3,5,7-trimethoxychromen-4-one
CID 14414499
2-(3,4-dimethoxyphenyl)-7-(hydroxymethyl)-3,5-dimethoxychromen-4-one
CID 58133612
[4-[3,7-dimethoxy-4-oxo-5-(pyridine-3-carbonyloxy)chromen-2-yl]-2-methoxyphenyl] pyridine-3-carboxylate
CID 20522563

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-acetylphenoxy)ethoxy]-2-(3,4-dimethoxyphenyl)-5,7-dimethoxychromen-4-one?
The IUPAC name of 3-[2-(4-acetylphenoxy)ethoxy]-2-(3,4-dimethoxyphenyl)-5,7-dimethoxychromen-4-one (CID 15965500) is 3-[2-(4-acetylphenoxy)ethoxy]-2-(3,4-dimethoxyphenyl)-5,7-dimethoxychromen-4-one.
What is the SMILES notation for 3-[2-(4-acetylphenoxy)ethoxy]-2-(3,4-dimethoxyphenyl)-5,7-dimethoxychromen-4-one?
The canonical SMILES for 3-[2-(4-acetylphenoxy)ethoxy]-2-(3,4-dimethoxyphenyl)-5,7-dimethoxychromen-4-one is COc1cc(OC)c2c(=O)c(OCCOc3ccc(C(C)=O)cc3)c(-c3ccc(OC)c(OC)c3)oc2c1.
What is the InChIKey of 3-[2-(4-acetylphenoxy)ethoxy]-2-(3,4-dimethoxyphenyl)-5,7-dimethoxychromen-4-one?
The InChIKey is XGVOUCKVINKIDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28O9/c1-17(30)18-6-9-20(10-7-18)36-12-13-37-29-27(31)26-24(35-5)15-21(32-2)16-25(26)38-28(29)19-8-11-22(33-3)23(14-19)34-4/h6-11,14-16H,12-13H2,1-5H3.
What are the key properties of 3-[2-(4-acetylphenoxy)ethoxy]-2-(3,4-dimethoxyphenyl)-5,7-dimethoxychromen-4-one?
3-[2-(4-acetylphenoxy)ethoxy]-2-(3,4-dimethoxyphenyl)-5,7-dimethoxychromen-4-one has a molecular weight of 520.53 g/mol, XLogP of 5.15, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-acetylphenoxy)ethoxy]-2-(3,4-dimethoxyphenyl)-5,7-dimethoxychromen-4-one is sourced from PubChem (CID 15965500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).