8-[(dimethylazaniumyl)methyl]-3-(3-methoxyphenoxy)-2-methyl-4-oxochromen-7-olate

C20H21NO5 — CID 1415029

IUPAC8-[(dimethylazaniumyl)methyl]-3-(3-methoxyphenoxy)-2-methyl-4-oxochromen-7-olate
SMILESCOc1cccc(Oc2c(C)oc3c(C[NH+](C)C)c([O-])ccc3c2=O)c1
InChIInChI=1S/C20H21NO5/c1-12-19(26-14-7-5-6-13(10-14)24-4)18(23)15-8-9-17(22)16(11-21(2)3)20(15)25-12/h5-10,22H,11H2,1-4H3
InChIKeyXPJGZSFTPBOJNF-UHFFFAOYSA-N
MW355.39 g/mol
LogP1.62
Rot. Bonds5

About 8-[(dimethylazaniumyl)methyl]-3-(3-methoxyphenoxy)-2-methyl-4-oxochromen-7-olate

8-[(dimethylazaniumyl)methyl]-3-(3-methoxyphenoxy)-2-methyl-4-oxochromen-7-olate (PubChem CID 1415029) has the molecular formula C20H21NO5 and a molecular weight of 355.39 g/mol. Its IUPAC name is 8-[(dimethylazaniumyl)methyl]-3-(3-methoxyphenoxy)-2-methyl-4-oxochromen-7-olate.

Molecular Properties

Compound Name8-[(dimethylazaniumyl)methyl]-3-(3-methoxyphenoxy)-2-methyl-4-oxochromen-7-olate
PubChem CID1415029
Molecular FormulaC20H21NO5
Molecular Weight355.39 g/mol
Exact Mass355.14
IUPAC Name8-[(dimethylazaniumyl)methyl]-3-(3-methoxyphenoxy)-2-methyl-4-oxochromen-7-olate
SMILESCOc1cccc(Oc2c(C)oc3c(C[NH+](C)C)c([O-])ccc3c2=O)c1
InChIInChI=1S/C20H21NO5/c1-12-19(26-14-7-5-6-13(10-14)24-4)18(23)15-8-9-17(22)16(11-21(2)3)20(15)25-12/h5-10,22H,11H2,1-4H3
InChIKeyXPJGZSFTPBOJNF-UHFFFAOYSA-N
XLogP1.62
TPSA76.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-[(dimethylazaniumyl)methyl]-3-(3-methoxyphenoxy)-2-methyl-4-oxochromen-7-olate?
The IUPAC name of 8-[(dimethylazaniumyl)methyl]-3-(3-methoxyphenoxy)-2-methyl-4-oxochromen-7-olate (CID 1415029) is 8-[(dimethylazaniumyl)methyl]-3-(3-methoxyphenoxy)-2-methyl-4-oxochromen-7-olate.
What is the SMILES notation for 8-[(dimethylazaniumyl)methyl]-3-(3-methoxyphenoxy)-2-methyl-4-oxochromen-7-olate?
The canonical SMILES for 8-[(dimethylazaniumyl)methyl]-3-(3-methoxyphenoxy)-2-methyl-4-oxochromen-7-olate is COc1cccc(Oc2c(C)oc3c(C[NH+](C)C)c([O-])ccc3c2=O)c1.
What is the InChIKey of 8-[(dimethylazaniumyl)methyl]-3-(3-methoxyphenoxy)-2-methyl-4-oxochromen-7-olate?
The InChIKey is XPJGZSFTPBOJNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO5/c1-12-19(26-14-7-5-6-13(10-14)24-4)18(23)15-8-9-17(22)16(11-21(2)3)20(15)25-12/h5-10,22H,11H2,1-4H3.
What are the key properties of 8-[(dimethylazaniumyl)methyl]-3-(3-methoxyphenoxy)-2-methyl-4-oxochromen-7-olate?
8-[(dimethylazaniumyl)methyl]-3-(3-methoxyphenoxy)-2-methyl-4-oxochromen-7-olate has a molecular weight of 355.39 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(dimethylazaniumyl)methyl]-3-(3-methoxyphenoxy)-2-methyl-4-oxochromen-7-olate is sourced from PubChem (CID 1415029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).