2-O-[(7-methoxy-2-oxochromen-4-yl)methyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

C20H19NO7 — CID 7557792

IUPAC2-O-[(7-methoxy-2-oxochromen-4-yl)methyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)OCc2cc(=O)oc3cc(OC)ccc23)c1C
InChIInChI=1S/C20H19NO7/c1-10-17(19(23)26-4)11(2)21-18(10)20(24)27-9-12-7-16(22)28-15-8-13(25-3)5-6-14(12)15/h5-8,21H,9H2,1-4H3
InChIKeyIBVJTIKBKLFTSV-UHFFFAOYSA-N
MW385.37 g/mol
LogP2.89
Rot. Bonds5

About 2-O-[(7-methoxy-2-oxochromen-4-yl)methyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

2-O-[(7-methoxy-2-oxochromen-4-yl)methyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (PubChem CID 7557792) has the molecular formula C20H19NO7 and a molecular weight of 385.37 g/mol. Its IUPAC name is 2-O-[(7-methoxy-2-oxochromen-4-yl)methyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-[(7-methoxy-2-oxochromen-4-yl)methyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
PubChem CID7557792
Molecular FormulaC20H19NO7
Molecular Weight385.37 g/mol
Exact Mass385.12
IUPAC Name2-O-[(7-methoxy-2-oxochromen-4-yl)methyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)OCc2cc(=O)oc3cc(OC)ccc23)c1C
InChIInChI=1S/C20H19NO7/c1-10-17(19(23)26-4)11(2)21-18(10)20(24)27-9-12-7-16(22)28-15-8-13(25-3)5-6-14(12)15/h5-8,21H,9H2,1-4H3
InChIKeyIBVJTIKBKLFTSV-UHFFFAOYSA-N
XLogP2.89
TPSA107.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.37
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(7-methoxy-2-oxochromen-4-yl)methyl 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 7914962
2-O-[(7,8-dimethyl-2-oxochromen-4-yl)methyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 30196631
4-O-methyl 2-O-(4-methyl-2-oxochromen-7-yl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 9292874
(7-methoxy-2-oxochromen-4-yl)methyl 2-methylpropanoate
CID 7782409
methyl 2,4-dimethyl-5-[(2R)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]-1H-pyrrole-3-carboxylate
CID 7967914
(7-methoxy-2-oxochromen-4-yl)methyl 2,4-dimethylbenzoate
CID 7796060
(7-methoxy-2-oxochromen-4-yl)methyl 3,4,5-trimethoxybenzoate
CID 3971708
(7-methoxy-2-oxochromen-4-yl)methyl 4-(ethylsulfamoyl)benzoate
CID 7828090
(7-methoxy-2-oxochromen-4-yl)methyl 2-iodobenzoate
CID 3876899
(7-methoxy-2-oxochromen-4-yl)methyl 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate
CID 7617757
(7-methoxy-2-oxochromen-4-yl)methyl 4-hydroxybutanoate
CID 10565549
2-O-[(2,5-dimethoxyphenyl)methyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 8572870

Frequently Asked Questions

What is the IUPAC name of 2-O-[(7-methoxy-2-oxochromen-4-yl)methyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of 2-O-[(7-methoxy-2-oxochromen-4-yl)methyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (CID 7557792) is 2-O-[(7-methoxy-2-oxochromen-4-yl)methyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for 2-O-[(7-methoxy-2-oxochromen-4-yl)methyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for 2-O-[(7-methoxy-2-oxochromen-4-yl)methyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is COC(=O)c1c(C)[nH]c(C(=O)OCc2cc(=O)oc3cc(OC)ccc23)c1C.
What is the InChIKey of 2-O-[(7-methoxy-2-oxochromen-4-yl)methyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is IBVJTIKBKLFTSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO7/c1-10-17(19(23)26-4)11(2)21-18(10)20(24)27-9-12-7-16(22)28-15-8-13(25-3)5-6-14(12)15/h5-8,21H,9H2,1-4H3.
What are the key properties of 2-O-[(7-methoxy-2-oxochromen-4-yl)methyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
2-O-[(7-methoxy-2-oxochromen-4-yl)methyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 385.37 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[(7-methoxy-2-oxochromen-4-yl)methyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 7557792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).