[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-oxochromene-3-carboxylate

C25H21NO6 — CID 3949815

IUPAC[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-oxochromene-3-carboxylate
SMILESCOc1ccc(-n2c(C)cc(C(=O)COC(=O)c3cc4ccccc4oc3=O)c2C)cc1
InChIInChI=1S/C25H21NO6/c1-15-12-20(16(2)26(15)18-8-10-19(30-3)11-9-18)22(27)14-31-24(28)21-13-17-6-4-5-7-23(17)32-25(21)29/h4-13H,14H2,1-3H3
InChIKeySZTUDVQMQJQMCO-UHFFFAOYSA-N
MW431.44 g/mol
LogP4.25
Rot. Bonds6

About [2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-oxochromene-3-carboxylate

[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-oxochromene-3-carboxylate (PubChem CID 3949815) has the molecular formula C25H21NO6 and a molecular weight of 431.44 g/mol. Its IUPAC name is [2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-oxochromene-3-carboxylate
PubChem CID3949815
Molecular FormulaC25H21NO6
Molecular Weight431.44 g/mol
Exact Mass431.14
IUPAC Name[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-oxochromene-3-carboxylate
SMILESCOc1ccc(-n2c(C)cc(C(=O)COC(=O)c3cc4ccccc4oc3=O)c2C)cc1
InChIInChI=1S/C25H21NO6/c1-15-12-20(16(2)26(15)18-8-10-19(30-3)11-9-18)22(27)14-31-24(28)21-13-17-6-4-5-7-23(17)32-25(21)29/h4-13H,14H2,1-3H3
InChIKeySZTUDVQMQJQMCO-UHFFFAOYSA-N
XLogP4.25
TPSA87.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.44
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

(2-naphthalen-1-yl-2-oxoethyl) 6-methoxy-2-oxochromene-3-carboxylate
CID 991777
[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 7594123
[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate
CID 7866659
[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 2413732
[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2626972
5-(1-benzofuran-2-yl)-3-[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione
CID 22107875
[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-methylsulfonylbenzoate
CID 2528452
[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methoxybenzoate
CID 7891294
2-[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzamide
CID 2475379
1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(4-methoxyphenoxy)ethanone
CID 110656356
[2-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methoxybenzoate
CID 7891367
[2-(3-methoxyanilino)-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 7785630

Frequently Asked Questions

What is the IUPAC name of [2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-oxochromene-3-carboxylate?
The IUPAC name of [2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-oxochromene-3-carboxylate (CID 3949815) is [2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-oxochromene-3-carboxylate.
What is the SMILES notation for [2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-oxochromene-3-carboxylate?
The canonical SMILES for [2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-oxochromene-3-carboxylate is COc1ccc(-n2c(C)cc(C(=O)COC(=O)c3cc4ccccc4oc3=O)c2C)cc1.
What is the InChIKey of [2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-oxochromene-3-carboxylate?
The InChIKey is SZTUDVQMQJQMCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO6/c1-15-12-20(16(2)26(15)18-8-10-19(30-3)11-9-18)22(27)14-31-24(28)21-13-17-6-4-5-7-23(17)32-25(21)29/h4-13H,14H2,1-3H3.
What are the key properties of [2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-oxochromene-3-carboxylate?
[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-oxochromene-3-carboxylate has a molecular weight of 431.44 g/mol, XLogP of 4.25, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-oxochromene-3-carboxylate is sourced from PubChem (CID 3949815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).