2-(3,4-dimethoxyphenyl)-3-(3-hydroxypropoxy)-5,7-dimethoxychromen-4-one

C22H24O8 — CID 101179168

IUPAC2-(3,4-dimethoxyphenyl)-3-(3-hydroxypropoxy)-5,7-dimethoxychromen-4-one
SMILESCOc1cc(OC)c2c(=O)c(OCCCO)c(-c3ccc(OC)c(OC)c3)oc2c1
InChIInChI=1S/C22H24O8/c1-25-14-11-17(28-4)19-18(12-14)30-21(22(20(19)24)29-9-5-8-23)13-6-7-15(26-2)16(10-13)27-3/h6-7,10-12,23H,5,8-9H2,1-4H3
InChIKeyJUKKPQNPRZRPJZ-UHFFFAOYSA-N
MW416.43 g/mol
LogP3.26
Rot. Bonds9

About 2-(3,4-dimethoxyphenyl)-3-(3-hydroxypropoxy)-5,7-dimethoxychromen-4-one

2-(3,4-dimethoxyphenyl)-3-(3-hydroxypropoxy)-5,7-dimethoxychromen-4-one (PubChem CID 101179168) has the molecular formula C22H24O8 and a molecular weight of 416.43 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-3-(3-hydroxypropoxy)-5,7-dimethoxychromen-4-one.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-3-(3-hydroxypropoxy)-5,7-dimethoxychromen-4-one
PubChem CID101179168
Molecular FormulaC22H24O8
Molecular Weight416.43 g/mol
Exact Mass416.15
IUPAC Name2-(3,4-dimethoxyphenyl)-3-(3-hydroxypropoxy)-5,7-dimethoxychromen-4-one
SMILESCOc1cc(OC)c2c(=O)c(OCCCO)c(-c3ccc(OC)c(OC)c3)oc2c1
InChIInChI=1S/C22H24O8/c1-25-14-11-17(28-4)19-18(12-14)30-21(22(20(19)24)29-9-5-8-23)13-6-7-15(26-2)16(10-13)27-3/h6-7,10-12,23H,5,8-9H2,1-4H3
InChIKeyJUKKPQNPRZRPJZ-UHFFFAOYSA-N
XLogP3.26
TPSA96.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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-[2-(4-acetylphenoxy)ethoxy]-2-(3,4-dimethoxyphenyl)-5,7-dimethoxychromen-4-one
CID 15965500
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)-7-(hydroxymethyl)-3,5-dimethoxychromen-4-one
CID 58133612
2-(3,4-dimethoxyphenyl)-5-hydroxy-3,7-dimethoxychromen-4-one;methoxymethane
CID 68984342
[2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-4-oxochromen-3-yl] 2-(4-phenylphenyl)acetate
CID 46702115
3-[3-(4-acetylphenoxy)propoxy]-2-(3,4-dimethoxyphenyl)-7-ethyl-5-methoxychromen-4-one
CID 68892528
2-(4-hydroxyphenyl)-3,5,7-trimethoxychromen-4-one
CID 14414499
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
3,5-dimethoxy-2-[3-methoxy-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 118970592
3-[3-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-3-yl]oxypropyl]-8-methylquinazolin-4-one
CID 175398986

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-3-(3-hydroxypropoxy)-5,7-dimethoxychromen-4-one?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-3-(3-hydroxypropoxy)-5,7-dimethoxychromen-4-one (CID 101179168) is 2-(3,4-dimethoxyphenyl)-3-(3-hydroxypropoxy)-5,7-dimethoxychromen-4-one.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-3-(3-hydroxypropoxy)-5,7-dimethoxychromen-4-one?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-3-(3-hydroxypropoxy)-5,7-dimethoxychromen-4-one is COc1cc(OC)c2c(=O)c(OCCCO)c(-c3ccc(OC)c(OC)c3)oc2c1.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-3-(3-hydroxypropoxy)-5,7-dimethoxychromen-4-one?
The InChIKey is JUKKPQNPRZRPJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O8/c1-25-14-11-17(28-4)19-18(12-14)30-21(22(20(19)24)29-9-5-8-23)13-6-7-15(26-2)16(10-13)27-3/h6-7,10-12,23H,5,8-9H2,1-4H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-3-(3-hydroxypropoxy)-5,7-dimethoxychromen-4-one?
2-(3,4-dimethoxyphenyl)-3-(3-hydroxypropoxy)-5,7-dimethoxychromen-4-one has a molecular weight of 416.43 g/mol, XLogP of 3.26, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-3-(3-hydroxypropoxy)-5,7-dimethoxychromen-4-one is sourced from PubChem (CID 101179168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).