methyl 2-(2,5-dimethylpyrrol-1-yl)-4,5-dimethoxybenzoate

C16H19NO4 — CID 2808808

IUPACmethyl 2-(2,5-dimethylpyrrol-1-yl)-4,5-dimethoxybenzoate
SMILESCOC(=O)c1cc(OC)c(OC)cc1-n1c(C)ccc1C
InChIInChI=1S/C16H19NO4/c1-10-6-7-11(2)17(10)13-9-15(20-4)14(19-3)8-12(13)16(18)21-5/h6-9H,1-5H3
InChIKeyJMGDVUYVXVYJKO-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.90
Rot. Bonds4

About methyl 2-(2,5-dimethylpyrrol-1-yl)-4,5-dimethoxybenzoate

methyl 2-(2,5-dimethylpyrrol-1-yl)-4,5-dimethoxybenzoate (PubChem CID 2808808) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is methyl 2-(2,5-dimethylpyrrol-1-yl)-4,5-dimethoxybenzoate.

Molecular Properties

Compound Namemethyl 2-(2,5-dimethylpyrrol-1-yl)-4,5-dimethoxybenzoate
PubChem CID2808808
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Namemethyl 2-(2,5-dimethylpyrrol-1-yl)-4,5-dimethoxybenzoate
SMILESCOC(=O)c1cc(OC)c(OC)cc1-n1c(C)ccc1C
InChIInChI=1S/C16H19NO4/c1-10-6-7-11(2)17(10)13-9-15(20-4)14(19-3)8-12(13)16(18)21-5/h6-9H,1-5H3
InChIKeyJMGDVUYVXVYJKO-UHFFFAOYSA-N
XLogP2.90
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.90
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

N'-(2-bromopropanoyl)-2-(2,5-dimethylpyrrol-1-yl)-4,5-dimethoxybenzohydrazide
CID 2777716
methyl 2-(2,5-dimethylpyrrol-1-yl)-4-formylbenzoate
CID 90154930
methyl 2-fluoro-4,5-dimethoxybenzoate
CID 86155175
methyl 2-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-4,5-dimethoxybenzoate
CID 2809733
4,5-dimethoxy-2-methoxycarbonylbenzoic acid
CID 23423205
methyl 1-(5-fluoro-2-methoxyphenyl)-2-methyl-6-oxopyridine-3-carboxylate
CID 155595431
methyl 4-(3,4-dimethoxyphenyl)-2-methoxybenzoate
CID 14750800
dimethyl 6,7-dimethoxynaphthalene-2,3-dicarboxylate
CID 10494700
ethane;methyl 2-methoxy-5-(4-methylphenyl)benzoate
CID 143170462
1-(2-methoxy-5-methylphenyl)-2,5-dimethylpyrrole
CID 39243590
methyl 2-(2,5-dimethylpyrrol-1-yl)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]benzoate
CID 118443977
methyl 2-(2,5-dimethylpyrrol-1-yl)-5-fluoro-3-methylbenzoate
CID 146283934

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,5-dimethylpyrrol-1-yl)-4,5-dimethoxybenzoate?
The IUPAC name of methyl 2-(2,5-dimethylpyrrol-1-yl)-4,5-dimethoxybenzoate (CID 2808808) is methyl 2-(2,5-dimethylpyrrol-1-yl)-4,5-dimethoxybenzoate.
What is the SMILES notation for methyl 2-(2,5-dimethylpyrrol-1-yl)-4,5-dimethoxybenzoate?
The canonical SMILES for methyl 2-(2,5-dimethylpyrrol-1-yl)-4,5-dimethoxybenzoate is COC(=O)c1cc(OC)c(OC)cc1-n1c(C)ccc1C.
What is the InChIKey of methyl 2-(2,5-dimethylpyrrol-1-yl)-4,5-dimethoxybenzoate?
The InChIKey is JMGDVUYVXVYJKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-10-6-7-11(2)17(10)13-9-15(20-4)14(19-3)8-12(13)16(18)21-5/h6-9H,1-5H3.
What are the key properties of methyl 2-(2,5-dimethylpyrrol-1-yl)-4,5-dimethoxybenzoate?
methyl 2-(2,5-dimethylpyrrol-1-yl)-4,5-dimethoxybenzoate has a molecular weight of 289.33 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,5-dimethylpyrrol-1-yl)-4,5-dimethoxybenzoate is sourced from PubChem (CID 2808808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).