[2-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methoxybenzoate

C24H25NO4 — CID 7891367

IUPAC[2-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)OCC(=O)c1cc(C)n(-c2cc(C)cc(C)c2)c1C
InChIInChI=1S/C24H25NO4/c1-15-10-16(2)12-19(11-15)25-17(3)13-21(18(25)4)22(26)14-29-24(27)20-8-6-7-9-23(20)28-5/h6-13H,14H2,1-5H3
InChIKeyWYMBNYKTYULEDO-UHFFFAOYSA-N
MW391.47 g/mol
LogP4.76
Rot. Bonds6

About [2-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methoxybenzoate

[2-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methoxybenzoate (PubChem CID 7891367) has the molecular formula C24H25NO4 and a molecular weight of 391.47 g/mol. Its IUPAC name is [2-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methoxybenzoate.

Molecular Properties

Compound Name[2-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methoxybenzoate
PubChem CID7891367
Molecular FormulaC24H25NO4
Molecular Weight391.47 g/mol
Exact Mass391.18
IUPAC Name[2-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)OCC(=O)c1cc(C)n(-c2cc(C)cc(C)c2)c1C
InChIInChI=1S/C24H25NO4/c1-15-10-16(2)12-19(11-15)25-17(3)13-21(18(25)4)22(26)14-29-24(27)20-8-6-7-9-23(20)28-5/h6-13H,14H2,1-5H3
InChIKeyWYMBNYKTYULEDO-UHFFFAOYSA-N
XLogP4.76
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methoxybenzoate
CID 7891294
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 2,3-dimethoxybenzoate
CID 16523381
[2-(2-methoxyphenyl)-2-oxoethyl] 2-methoxybenzoate
CID 7811189
[2-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (3R)-3-phenylbutanoate
CID 7224041
[2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methoxybenzoate
CID 7891305
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 7261663
[2-(2-methoxyphenyl)-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 8672578
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-hydroxy-3-methoxybenzoate
CID 18076092
[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 2-methoxybenzoate
CID 40565888
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 2,4-dihydroxybenzoate
CID 4802652
2-(2,3-dimethoxyphenoxy)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
CID 110656323
2-[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzamide
CID 2475379

Frequently Asked Questions

What is the IUPAC name of [2-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methoxybenzoate?
The IUPAC name of [2-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methoxybenzoate (CID 7891367) is [2-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methoxybenzoate.
What is the SMILES notation for [2-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methoxybenzoate?
The canonical SMILES for [2-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methoxybenzoate is COc1ccccc1C(=O)OCC(=O)c1cc(C)n(-c2cc(C)cc(C)c2)c1C.
What is the InChIKey of [2-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methoxybenzoate?
The InChIKey is WYMBNYKTYULEDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO4/c1-15-10-16(2)12-19(11-15)25-17(3)13-21(18(25)4)22(26)14-29-24(27)20-8-6-7-9-23(20)28-5/h6-13H,14H2,1-5H3.
What are the key properties of [2-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methoxybenzoate?
[2-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methoxybenzoate has a molecular weight of 391.47 g/mol, XLogP of 4.76, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methoxybenzoate is sourced from PubChem (CID 7891367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).