1-(3,4-dimethoxyphenyl)-7,8-dimethoxy-3-methyl-4-oxochromeno[3,4-b]pyrrole-2-carboxylic acid

C23H21NO8 — CID 101219196

IUPAC1-(3,4-dimethoxyphenyl)-7,8-dimethoxy-3-methyl-4-oxochromeno[3,4-b]pyrrole-2-carboxylic acid
SMILESCOc1ccc(-c2c(C(=O)O)n(C)c3c(=O)oc4cc(OC)c(OC)cc4c23)cc1OC
InChIInChI=1S/C23H21NO8/c1-24-20(22(25)26)18(11-6-7-13(28-2)15(8-11)29-3)19-12-9-16(30-4)17(31-5)10-14(12)32-23(27)21(19)24/h6-10H,1-5H3,(H,25,26)
InChIKeyKMBHZNXQSFLJML-UHFFFAOYSA-N
MW439.42 g/mol
LogP3.68
Rot. Bonds6

About 1-(3,4-dimethoxyphenyl)-7,8-dimethoxy-3-methyl-4-oxochromeno[3,4-b]pyrrole-2-carboxylic acid

1-(3,4-dimethoxyphenyl)-7,8-dimethoxy-3-methyl-4-oxochromeno[3,4-b]pyrrole-2-carboxylic acid (PubChem CID 101219196) has the molecular formula C23H21NO8 and a molecular weight of 439.42 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-7,8-dimethoxy-3-methyl-4-oxochromeno[3,4-b]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-7,8-dimethoxy-3-methyl-4-oxochromeno[3,4-b]pyrrole-2-carboxylic acid
PubChem CID101219196
Molecular FormulaC23H21NO8
Molecular Weight439.42 g/mol
Exact Mass439.13
IUPAC Name1-(3,4-dimethoxyphenyl)-7,8-dimethoxy-3-methyl-4-oxochromeno[3,4-b]pyrrole-2-carboxylic acid
SMILESCOc1ccc(-c2c(C(=O)O)n(C)c3c(=O)oc4cc(OC)c(OC)cc4c23)cc1OC
InChIInChI=1S/C23H21NO8/c1-24-20(22(25)26)18(11-6-7-13(28-2)15(8-11)29-3)19-12-9-16(30-4)17(31-5)10-14(12)32-23(27)21(19)24/h6-10H,1-5H3,(H,25,26)
InChIKeyKMBHZNXQSFLJML-UHFFFAOYSA-N
XLogP3.68
TPSA109.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.42
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-7,8-dimethoxy-3-methyl-4-oxochromeno[3,4-b]pyrrole-2-carboxylic acid?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-7,8-dimethoxy-3-methyl-4-oxochromeno[3,4-b]pyrrole-2-carboxylic acid (CID 101219196) is 1-(3,4-dimethoxyphenyl)-7,8-dimethoxy-3-methyl-4-oxochromeno[3,4-b]pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-7,8-dimethoxy-3-methyl-4-oxochromeno[3,4-b]pyrrole-2-carboxylic acid?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-7,8-dimethoxy-3-methyl-4-oxochromeno[3,4-b]pyrrole-2-carboxylic acid is COc1ccc(-c2c(C(=O)O)n(C)c3c(=O)oc4cc(OC)c(OC)cc4c23)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-7,8-dimethoxy-3-methyl-4-oxochromeno[3,4-b]pyrrole-2-carboxylic acid?
The InChIKey is KMBHZNXQSFLJML-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO8/c1-24-20(22(25)26)18(11-6-7-13(28-2)15(8-11)29-3)19-12-9-16(30-4)17(31-5)10-14(12)32-23(27)21(19)24/h6-10H,1-5H3,(H,25,26).
What are the key properties of 1-(3,4-dimethoxyphenyl)-7,8-dimethoxy-3-methyl-4-oxochromeno[3,4-b]pyrrole-2-carboxylic acid?
1-(3,4-dimethoxyphenyl)-7,8-dimethoxy-3-methyl-4-oxochromeno[3,4-b]pyrrole-2-carboxylic acid has a molecular weight of 439.42 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-7,8-dimethoxy-3-methyl-4-oxochromeno[3,4-b]pyrrole-2-carboxylic acid is sourced from PubChem (CID 101219196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).