ethyl 1-[2-[(7-hydroxy-2-oxochromen-4-yl)methoxy]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate

C21H21NO7 — CID 8979388

IUPACethyl 1-[2-[(7-hydroxy-2-oxochromen-4-yl)methoxy]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(C)n(CC(=O)OCc2cc(=O)oc3cc(O)ccc23)c1C
InChIInChI=1S/C21H21NO7/c1-4-27-21(26)17-7-12(2)22(13(17)3)10-20(25)28-11-14-8-19(24)29-18-9-15(23)5-6-16(14)18/h5-9,23H,4,10-11H2,1-3H3
InChIKeyMZWJIJCERSPVEC-UHFFFAOYSA-N
MW399.40 g/mol
LogP2.84
Rot. Bonds6

About ethyl 1-[2-[(7-hydroxy-2-oxochromen-4-yl)methoxy]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate

ethyl 1-[2-[(7-hydroxy-2-oxochromen-4-yl)methoxy]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate (PubChem CID 8979388) has the molecular formula C21H21NO7 and a molecular weight of 399.40 g/mol. Its IUPAC name is ethyl 1-[2-[(7-hydroxy-2-oxochromen-4-yl)methoxy]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[(7-hydroxy-2-oxochromen-4-yl)methoxy]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate
PubChem CID8979388
Molecular FormulaC21H21NO7
Molecular Weight399.40 g/mol
Exact Mass399.13
IUPAC Nameethyl 1-[2-[(7-hydroxy-2-oxochromen-4-yl)methoxy]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(C)n(CC(=O)OCc2cc(=O)oc3cc(O)ccc23)c1C
InChIInChI=1S/C21H21NO7/c1-4-27-21(26)17-7-12(2)22(13(17)3)10-20(25)28-11-14-8-19(24)29-18-9-15(23)5-6-16(14)18/h5-9,23H,4,10-11H2,1-3H3
InChIKeyMZWJIJCERSPVEC-UHFFFAOYSA-N
XLogP2.84
TPSA107.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 1-[2-[(7-hydroxy-2-oxochromen-4-yl)methoxy]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate with MolForge

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Related Compounds

(7-acetamido-2-oxochromen-4-yl)methyl 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate
CID 42920985
(7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-methylphenyl)sulfanylacetate
CID 7675933
(7-methyl-2-oxochromen-4-yl)methyl 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate
CID 9320557
(7-methyl-2-oxochromen-4-yl)methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 2402062
(7-hydroxy-2-oxochromen-4-yl)methyl 5-bromo-2-chlorobenzoate
CID 139011407
(7-methyl-2-oxochromen-4-yl)methyl 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 7414844
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 2423246
(7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-chloro-2,6-dimethylphenoxy)acetate
CID 8631396
(7-hydroxy-2-oxochromen-4-yl)methyl (E)-pent-2-enoate
CID 8673363
(7-hydroxy-2-oxochromen-4-yl)methyl 5-methylpyrazine-2-carboxylate
CID 7950062
methyl 2-(7-hydroxy-2-oxochromen-4-yl)acetate
CID 5395514
(7-hydroxy-2-oxochromen-4-yl)methyl thiophene-3-carboxylate
CID 30402357

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[(7-hydroxy-2-oxochromen-4-yl)methoxy]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate?
The IUPAC name of ethyl 1-[2-[(7-hydroxy-2-oxochromen-4-yl)methoxy]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate (CID 8979388) is ethyl 1-[2-[(7-hydroxy-2-oxochromen-4-yl)methoxy]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-[(7-hydroxy-2-oxochromen-4-yl)methoxy]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-[2-[(7-hydroxy-2-oxochromen-4-yl)methoxy]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate is CCOC(=O)c1cc(C)n(CC(=O)OCc2cc(=O)oc3cc(O)ccc23)c1C.
What is the InChIKey of ethyl 1-[2-[(7-hydroxy-2-oxochromen-4-yl)methoxy]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate?
The InChIKey is MZWJIJCERSPVEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO7/c1-4-27-21(26)17-7-12(2)22(13(17)3)10-20(25)28-11-14-8-19(24)29-18-9-15(23)5-6-16(14)18/h5-9,23H,4,10-11H2,1-3H3.
What are the key properties of ethyl 1-[2-[(7-hydroxy-2-oxochromen-4-yl)methoxy]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate?
ethyl 1-[2-[(7-hydroxy-2-oxochromen-4-yl)methoxy]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate has a molecular weight of 399.40 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[(7-hydroxy-2-oxochromen-4-yl)methoxy]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 8979388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).