methyl 2-[2-(5-chloro-2,3-dimethoxyphenyl)-7-hydroxy-4-oxochromen-5-yl]acetate

C20H17ClO7 — CID 155811199

IUPACmethyl 2-[2-(5-chloro-2,3-dimethoxyphenyl)-7-hydroxy-4-oxochromen-5-yl]acetate
SMILESCOC(=O)Cc1cc(O)cc2oc(-c3cc(Cl)cc(OC)c3OC)cc(=O)c12
InChIInChI=1S/C20H17ClO7/c1-25-17-7-11(21)6-13(20(17)27-3)15-9-14(23)19-10(5-18(24)26-2)4-12(22)8-16(19)28-15/h4,6-9,22H,5H2,1-3H3
InChIKeyGCOMTWDKRHMYHW-UHFFFAOYSA-N
MW404.80 g/mol
LogP3.55
Rot. Bonds5

About methyl 2-[2-(5-chloro-2,3-dimethoxyphenyl)-7-hydroxy-4-oxochromen-5-yl]acetate

methyl 2-[2-(5-chloro-2,3-dimethoxyphenyl)-7-hydroxy-4-oxochromen-5-yl]acetate (PubChem CID 155811199) has the molecular formula C20H17ClO7 and a molecular weight of 404.80 g/mol. Its IUPAC name is methyl 2-[2-(5-chloro-2,3-dimethoxyphenyl)-7-hydroxy-4-oxochromen-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(5-chloro-2,3-dimethoxyphenyl)-7-hydroxy-4-oxochromen-5-yl]acetate
PubChem CID155811199
Molecular FormulaC20H17ClO7
Molecular Weight404.80 g/mol
Exact Mass404.07
IUPAC Namemethyl 2-[2-(5-chloro-2,3-dimethoxyphenyl)-7-hydroxy-4-oxochromen-5-yl]acetate
SMILESCOC(=O)Cc1cc(O)cc2oc(-c3cc(Cl)cc(OC)c3OC)cc(=O)c12
InChIInChI=1S/C20H17ClO7/c1-25-17-7-11(21)6-13(20(17)27-3)15-9-14(23)19-10(5-18(24)26-2)4-12(22)8-16(19)28-15/h4,6-9,22H,5H2,1-3H3
InChIKeyGCOMTWDKRHMYHW-UHFFFAOYSA-N
XLogP3.55
TPSA95.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.80
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(5-chloro-2,3-dimethoxyphenyl)-7-hydroxy-4-oxochromen-5-yl]acetate?
The IUPAC name of methyl 2-[2-(5-chloro-2,3-dimethoxyphenyl)-7-hydroxy-4-oxochromen-5-yl]acetate (CID 155811199) is methyl 2-[2-(5-chloro-2,3-dimethoxyphenyl)-7-hydroxy-4-oxochromen-5-yl]acetate.
What is the SMILES notation for methyl 2-[2-(5-chloro-2,3-dimethoxyphenyl)-7-hydroxy-4-oxochromen-5-yl]acetate?
The canonical SMILES for methyl 2-[2-(5-chloro-2,3-dimethoxyphenyl)-7-hydroxy-4-oxochromen-5-yl]acetate is COC(=O)Cc1cc(O)cc2oc(-c3cc(Cl)cc(OC)c3OC)cc(=O)c12.
What is the InChIKey of methyl 2-[2-(5-chloro-2,3-dimethoxyphenyl)-7-hydroxy-4-oxochromen-5-yl]acetate?
The InChIKey is GCOMTWDKRHMYHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClO7/c1-25-17-7-11(21)6-13(20(17)27-3)15-9-14(23)19-10(5-18(24)26-2)4-12(22)8-16(19)28-15/h4,6-9,22H,5H2,1-3H3.
What are the key properties of methyl 2-[2-(5-chloro-2,3-dimethoxyphenyl)-7-hydroxy-4-oxochromen-5-yl]acetate?
methyl 2-[2-(5-chloro-2,3-dimethoxyphenyl)-7-hydroxy-4-oxochromen-5-yl]acetate has a molecular weight of 404.80 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(5-chloro-2,3-dimethoxyphenyl)-7-hydroxy-4-oxochromen-5-yl]acetate is sourced from PubChem (CID 155811199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).