methyl 4-[2-(2-methoxyethyl)-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate

C23H21NO6 — CID 15991375

IUPACmethyl 4-[2-(2-methoxyethyl)-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
SMILESCOCCN1C(=O)c2oc3ccc(C)cc3c(=O)c2C1c1ccc(C(=O)OC)cc1
InChIInChI=1S/C23H21NO6/c1-13-4-9-17-16(12-13)20(25)18-19(14-5-7-15(8-6-14)23(27)29-3)24(10-11-28-2)22(26)21(18)30-17/h4-9,12,19H,10-11H2,1-3H3
InChIKeyNFZFAUHEMGNSTQ-UHFFFAOYSA-N
MW407.42 g/mol
LogP3.08
Rot. Bonds5

About methyl 4-[2-(2-methoxyethyl)-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate

methyl 4-[2-(2-methoxyethyl)-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate (PubChem CID 15991375) has the molecular formula C23H21NO6 and a molecular weight of 407.42 g/mol. Its IUPAC name is methyl 4-[2-(2-methoxyethyl)-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(2-methoxyethyl)-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
PubChem CID15991375
Molecular FormulaC23H21NO6
Molecular Weight407.42 g/mol
Exact Mass407.14
IUPAC Namemethyl 4-[2-(2-methoxyethyl)-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
SMILESCOCCN1C(=O)c2oc3ccc(C)cc3c(=O)c2C1c1ccc(C(=O)OC)cc1
InChIInChI=1S/C23H21NO6/c1-13-4-9-17-16(12-13)20(25)18-19(14-5-7-15(8-6-14)23(27)29-3)24(10-11-28-2)22(26)21(18)30-17/h4-9,12,19H,10-11H2,1-3H3
InChIKeyNFZFAUHEMGNSTQ-UHFFFAOYSA-N
XLogP3.08
TPSA86.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.42
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-[2-(2-methoxyethyl)-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(2-methoxyethyl)-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate?
The IUPAC name of methyl 4-[2-(2-methoxyethyl)-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate (CID 15991375) is methyl 4-[2-(2-methoxyethyl)-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate.
What is the SMILES notation for methyl 4-[2-(2-methoxyethyl)-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate?
The canonical SMILES for methyl 4-[2-(2-methoxyethyl)-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate is COCCN1C(=O)c2oc3ccc(C)cc3c(=O)c2C1c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[2-(2-methoxyethyl)-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate?
The InChIKey is NFZFAUHEMGNSTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO6/c1-13-4-9-17-16(12-13)20(25)18-19(14-5-7-15(8-6-14)23(27)29-3)24(10-11-28-2)22(26)21(18)30-17/h4-9,12,19H,10-11H2,1-3H3.
What are the key properties of methyl 4-[2-(2-methoxyethyl)-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate?
methyl 4-[2-(2-methoxyethyl)-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate has a molecular weight of 407.42 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(2-methoxyethyl)-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate is sourced from PubChem (CID 15991375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).