2-(3,4-dimethoxyphenyl)-7-(2-hydroxyethoxy)-5-methoxychromen-4-one;2-(3,4-dimethoxyphenyl)-7-hydroxy-5-methoxychromen-4-one

C38H36O13 — CID 157085920

IUPAC2-(3,4-dimethoxyphenyl)-7-(2-hydroxyethoxy)-5-methoxychromen-4-one;2-(3,4-dimethoxyphenyl)-7-hydroxy-5-methoxychromen-4-one
SMILESCOc1ccc(-c2cc(=O)c3c(OC)cc(O)cc3o2)cc1OC.COc1ccc(-c2cc(=O)c3c(OC)cc(OCCO)cc3o2)cc1OC
InChIInChI=1S/C20H20O7.C18H16O6/c1-23-15-5-4-12(8-17(15)24-2)16-11-14(22)20-18(25-3)9-13(26-7-6-21)10-19(20)27-16;1-21-13-5-4-10(6-15(13)22-2)14-9-12(20)18-16(23-3)7-11(19)8-17(18)24-14/h4-5,8-11,21H,6-7H2,1-3H3;4-9,19H,1-3H3
InChIKeyAEBVMCKIXJLXBN-UHFFFAOYSA-N
MW700.69 g/mol
LogP6.05
Rot. Bonds11

About 2-(3,4-dimethoxyphenyl)-7-(2-hydroxyethoxy)-5-methoxychromen-4-one;2-(3,4-dimethoxyphenyl)-7-hydroxy-5-methoxychromen-4-one

2-(3,4-dimethoxyphenyl)-7-(2-hydroxyethoxy)-5-methoxychromen-4-one;2-(3,4-dimethoxyphenyl)-7-hydroxy-5-methoxychromen-4-one (PubChem CID 157085920) has the molecular formula C38H36O13 and a molecular weight of 700.69 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-7-(2-hydroxyethoxy)-5-methoxychromen-4-one;2-(3,4-dimethoxyphenyl)-7-hydroxy-5-methoxychromen-4-one.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-7-(2-hydroxyethoxy)-5-methoxychromen-4-one;2-(3,4-dimethoxyphenyl)-7-hydroxy-5-methoxychromen-4-one
PubChem CID157085920
Molecular FormulaC38H36O13
Molecular Weight700.69 g/mol
Exact Mass700.22
IUPAC Name2-(3,4-dimethoxyphenyl)-7-(2-hydroxyethoxy)-5-methoxychromen-4-one;2-(3,4-dimethoxyphenyl)-7-hydroxy-5-methoxychromen-4-one
SMILESCOc1ccc(-c2cc(=O)c3c(OC)cc(O)cc3o2)cc1OC.COc1ccc(-c2cc(=O)c3c(OC)cc(OCCO)cc3o2)cc1OC
InChIInChI=1S/C20H20O7.C18H16O6/c1-23-15-5-4-12(8-17(15)24-2)16-11-14(22)20-18(25-3)9-13(26-7-6-21)10-19(20)27-16;1-21-13-5-4-10(6-15(13)22-2)14-9-12(20)18-16(23-3)7-11(19)8-17(18)24-14/h4-5,8-11,21H,6-7H2,1-3H3;4-9,19H,1-3H3
InChIKeyAEBVMCKIXJLXBN-UHFFFAOYSA-N
XLogP6.05
TPSA165.49 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500700.69
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-7-(2-hydroxyethoxy)-5-methoxychromen-4-one;2-(3,4-dimethoxyphenyl)-7-hydroxy-5-methoxychromen-4-one?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-7-(2-hydroxyethoxy)-5-methoxychromen-4-one;2-(3,4-dimethoxyphenyl)-7-hydroxy-5-methoxychromen-4-one (CID 157085920) is 2-(3,4-dimethoxyphenyl)-7-(2-hydroxyethoxy)-5-methoxychromen-4-one;2-(3,4-dimethoxyphenyl)-7-hydroxy-5-methoxychromen-4-one.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-7-(2-hydroxyethoxy)-5-methoxychromen-4-one;2-(3,4-dimethoxyphenyl)-7-hydroxy-5-methoxychromen-4-one?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-7-(2-hydroxyethoxy)-5-methoxychromen-4-one;2-(3,4-dimethoxyphenyl)-7-hydroxy-5-methoxychromen-4-one is COc1ccc(-c2cc(=O)c3c(OC)cc(O)cc3o2)cc1OC.COc1ccc(-c2cc(=O)c3c(OC)cc(OCCO)cc3o2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-7-(2-hydroxyethoxy)-5-methoxychromen-4-one;2-(3,4-dimethoxyphenyl)-7-hydroxy-5-methoxychromen-4-one?
The InChIKey is AEBVMCKIXJLXBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O7.C18H16O6/c1-23-15-5-4-12(8-17(15)24-2)16-11-14(22)20-18(25-3)9-13(26-7-6-21)10-19(20)27-16;1-21-13-5-4-10(6-15(13)22-2)14-9-12(20)18-16(23-3)7-11(19)8-17(18)24-14/h4-5,8-11,21H,6-7H2,1-3H3;4-9,19H,1-3H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-7-(2-hydroxyethoxy)-5-methoxychromen-4-one;2-(3,4-dimethoxyphenyl)-7-hydroxy-5-methoxychromen-4-one?
2-(3,4-dimethoxyphenyl)-7-(2-hydroxyethoxy)-5-methoxychromen-4-one;2-(3,4-dimethoxyphenyl)-7-hydroxy-5-methoxychromen-4-one has a molecular weight of 700.69 g/mol, XLogP of 6.05, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-7-(2-hydroxyethoxy)-5-methoxychromen-4-one;2-(3,4-dimethoxyphenyl)-7-hydroxy-5-methoxychromen-4-one is sourced from PubChem (CID 157085920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).