3-(2,5-dimethoxyphenyl)-7-hydroxy-4-methylchromen-2-one

C18H16O5 — CID 6217099

IUPAC3-(2,5-dimethoxyphenyl)-7-hydroxy-4-methylchromen-2-one
SMILESCOc1ccc(OC)c(-c2c(C)c3ccc(O)cc3oc2=O)c1
InChIInChI=1S/C18H16O5/c1-10-13-6-4-11(19)8-16(13)23-18(20)17(10)14-9-12(21-2)5-7-15(14)22-3/h4-9,19H,1-3H3
InChIKeyAMLLXPGYWQAJJA-UHFFFAOYSA-N
MW312.32 g/mol
LogP3.49
Rot. Bonds3

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

3-(2,5-dimethoxyphenyl)-7-hydroxy-4-methylchromen-2-one (PubChem CID 6217099) has the molecular formula C18H16O5 and a molecular weight of 312.32 g/mol. Its IUPAC name is 3-(2,5-dimethoxyphenyl)-7-hydroxy-4-methylchromen-2-one.

Molecular Properties

Compound Name3-(2,5-dimethoxyphenyl)-7-hydroxy-4-methylchromen-2-one
PubChem CID6217099
Molecular FormulaC18H16O5
Molecular Weight312.32 g/mol
Exact Mass312.10
IUPAC Name3-(2,5-dimethoxyphenyl)-7-hydroxy-4-methylchromen-2-one
SMILESCOc1ccc(OC)c(-c2c(C)c3ccc(O)cc3oc2=O)c1
InChIInChI=1S/C18H16O5/c1-10-13-6-4-11(19)8-16(13)23-18(20)17(10)14-9-12(21-2)5-7-15(14)22-3/h4-9,19H,1-3H3
InChIKeyAMLLXPGYWQAJJA-UHFFFAOYSA-N
XLogP3.49
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-hydroxy-3-(4-hydroxy-2-methylphenyl)-4-methylchromen-2-one
CID 89042295
3-(4-chloro-2-methoxyphenyl)-7-methoxy-4-methylchromen-2-one
CID 118183882
3-(2,5-dimethoxyphenyl)-4-methylchromen-2-one;methyl(phenyl)carbamic acid
CID 158615585
[3-(2,5-dimethoxyphenyl)-7-hydroxy-4-methyl-2-oxochromen-8-yl]methyl-dimethylazanium
CID 7094603
7-hydroxy-3-(4-hydroxyphenyl)-4-methylchromen-2-one
CID 10221024
9-hydroxy-3-methoxy-[1]benzofuro[3,2-c]chromen-6-one
CID 131750884
[3-(2,5-dimethoxyphenyl)-4-methyl-2-oxochromen-7-yl] 3,4-dihydro-2H-quinoline-1-carboxylate
CID 86589200
7-hydroxy-3-[(4-methoxyphenyl)diazenyl]-4-methylchromen-2-one
CID 135456776
3-(2,5-dimethoxyphenyl)-7-hydroxy-4-methyl-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-2-one
CID 7094340
ethane;6-hydroxy-9-(4-methoxy-2-methylphenyl)xanthen-3-one
CID 145310419
N-[(2,4-dimethoxyphenyl)methyl]-2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetamide
CID 6236159
3-hydroxy-8,10-dimethoxybenzo[c]chromen-6-one
CID 169439551

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethoxyphenyl)-7-hydroxy-4-methylchromen-2-one?
The IUPAC name of 3-(2,5-dimethoxyphenyl)-7-hydroxy-4-methylchromen-2-one (CID 6217099) is 3-(2,5-dimethoxyphenyl)-7-hydroxy-4-methylchromen-2-one.
What is the SMILES notation for 3-(2,5-dimethoxyphenyl)-7-hydroxy-4-methylchromen-2-one?
The canonical SMILES for 3-(2,5-dimethoxyphenyl)-7-hydroxy-4-methylchromen-2-one is COc1ccc(OC)c(-c2c(C)c3ccc(O)cc3oc2=O)c1.
What is the InChIKey of 3-(2,5-dimethoxyphenyl)-7-hydroxy-4-methylchromen-2-one?
The InChIKey is AMLLXPGYWQAJJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O5/c1-10-13-6-4-11(19)8-16(13)23-18(20)17(10)14-9-12(21-2)5-7-15(14)22-3/h4-9,19H,1-3H3.
What are the key properties of 3-(2,5-dimethoxyphenyl)-7-hydroxy-4-methylchromen-2-one?
3-(2,5-dimethoxyphenyl)-7-hydroxy-4-methylchromen-2-one has a molecular weight of 312.32 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethoxyphenyl)-7-hydroxy-4-methylchromen-2-one is sourced from PubChem (CID 6217099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).