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

C38H36O12 — CID 158796402

IUPAC2-(3,4-dimethoxyphenyl)-5,7-dimethoxychromen-4-one
SMILESCOc1cc(OC)c2c(=O)cc(-c3ccc(OC)c(OC)c3)oc2c1.COc1cc(OC)c2c(=O)cc(-c3ccc(OC)c(OC)c3)oc2c1
InChIInChI=1S/2C19H18O6/c2*1-21-12-8-17(24-4)19-13(20)10-15(25-18(19)9-12)11-5-6-14(22-2)16(7-11)23-3/h2*5-10H,1-4H3
InChIKeyISXKEJDWAAZAQF-UHFFFAOYSA-N
MW684.69 g/mol
LogP6.99
Rot. Bonds10

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

2-(3,4-dimethoxyphenyl)-5,7-dimethoxychromen-4-one (PubChem CID 158796402) has the molecular formula C38H36O12 and a molecular weight of 684.69 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-5,7-dimethoxychromen-4-one.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-5,7-dimethoxychromen-4-one
PubChem CID158796402
Molecular FormulaC38H36O12
Molecular Weight684.69 g/mol
Exact Mass684.22
IUPAC Name2-(3,4-dimethoxyphenyl)-5,7-dimethoxychromen-4-one
SMILESCOc1cc(OC)c2c(=O)cc(-c3ccc(OC)c(OC)c3)oc2c1.COc1cc(OC)c2c(=O)cc(-c3ccc(OC)c(OC)c3)oc2c1
InChIInChI=1S/2C19H18O6/c2*1-21-12-8-17(24-4)19-13(20)10-15(25-18(19)9-12)11-5-6-14(22-2)16(7-11)23-3/h2*5-10H,1-4H3
InChIKeyISXKEJDWAAZAQF-UHFFFAOYSA-N
XLogP6.99
TPSA134.26 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500684.69
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Related Compounds

5,7-dimethoxy-2-(4-methylphenyl)chromen-4-one
CID 11623517
2-[2-(3,4-dimethoxyphenyl)-5-methoxy-4-oxochromen-7-yl]oxyacetonitrile
CID 59331779
[2-(3-acetyloxy-4-methoxyphenyl)-5-methoxy-4-oxochromen-7-yl] acetate
CID 163008395
2-(3,4-dimethoxyphenyl)-7-(2-hydroxyethoxy)-5-methoxychromen-4-one;2-(3,4-dimethoxyphenyl)-7-hydroxy-5-methoxychromen-4-one
CID 157085920
2-(3,4-dimethoxyphenyl)-7-methoxy-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 163033217
2-[5-(carboxymethoxy)-2-[3-(carboxymethoxy)-4-methoxyphenyl]-4-oxochromen-7-yl]oxyacetic acid
CID 67582589
[5-methoxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl] acetate
CID 162873307
2-(3-amino-4-methoxyphenyl)-5-hydroxy-7-methoxychromen-4-one
CID 44583449
5,7-dimethoxy-2-(1H-pyrazol-5-yl)chromen-4-one
CID 54102075
2-(3,4-dimethoxyphenyl)-5-methoxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 162997168
2-[4-[3-(dimethylamino)propoxy]phenyl]-5,7-dimethoxychromen-4-one
CID 90681219
2-[3-[4-(5,7-dimethoxy-4-oxo-2,3-dihydrochromen-2-yl)phenoxy]-4-methoxyphenyl]-5,7-dimethoxychromen-4-one
CID 12020300

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-5,7-dimethoxychromen-4-one?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-5,7-dimethoxychromen-4-one (CID 158796402) is 2-(3,4-dimethoxyphenyl)-5,7-dimethoxychromen-4-one.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-5,7-dimethoxychromen-4-one?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-5,7-dimethoxychromen-4-one is COc1cc(OC)c2c(=O)cc(-c3ccc(OC)c(OC)c3)oc2c1.COc1cc(OC)c2c(=O)cc(-c3ccc(OC)c(OC)c3)oc2c1.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-5,7-dimethoxychromen-4-one?
The InChIKey is ISXKEJDWAAZAQF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H18O6/c2*1-21-12-8-17(24-4)19-13(20)10-15(25-18(19)9-12)11-5-6-14(22-2)16(7-11)23-3/h2*5-10H,1-4H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-5,7-dimethoxychromen-4-one?
2-(3,4-dimethoxyphenyl)-5,7-dimethoxychromen-4-one has a molecular weight of 684.69 g/mol, XLogP of 6.99, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-5,7-dimethoxychromen-4-one is sourced from PubChem (CID 158796402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).