methyl 3-(2,5-dimethylpyrrol-1-yl)-5-methoxybenzoate

C15H17NO3 — CID 11108046

IUPACmethyl 3-(2,5-dimethylpyrrol-1-yl)-5-methoxybenzoate
SMILESCOC(=O)c1cc(OC)cc(-n2c(C)ccc2C)c1
InChIInChI=1S/C15H17NO3/c1-10-5-6-11(2)16(10)13-7-12(15(17)19-4)8-14(9-13)18-3/h5-9H,1-4H3
InChIKeyZTJGVRPNRMKTQT-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.89
Rot. Bonds3

About methyl 3-(2,5-dimethylpyrrol-1-yl)-5-methoxybenzoate

methyl 3-(2,5-dimethylpyrrol-1-yl)-5-methoxybenzoate (PubChem CID 11108046) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is methyl 3-(2,5-dimethylpyrrol-1-yl)-5-methoxybenzoate.

Molecular Properties

Compound Namemethyl 3-(2,5-dimethylpyrrol-1-yl)-5-methoxybenzoate
PubChem CID11108046
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Namemethyl 3-(2,5-dimethylpyrrol-1-yl)-5-methoxybenzoate
SMILESCOC(=O)c1cc(OC)cc(-n2c(C)ccc2C)c1
InChIInChI=1S/C15H17NO3/c1-10-5-6-11(2)16(10)13-7-12(15(17)19-4)8-14(9-13)18-3/h5-9H,1-4H3
InChIKeyZTJGVRPNRMKTQT-UHFFFAOYSA-N
XLogP2.89
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3,5-bis(bromomethyl)phenyl]-2,5-dimethylpyrrole;dimethyl 5-aminobenzene-1,3-dicarboxylate;dimethyl 5-(2,5-dimethylpyrrol-1-yl)benzene-1,3-dicarboxylate;[3-(2,5-dimethylpyrrol-1-yl)-5-(hydroxymethyl)phenyl]methanol
CID 161076644
methyl 3-methoxy-5-phenylbenzoate
CID 71086676
methyl 3-amino-5-[2-[(2-ethoxy-5-methylphenyl)methyl]-5-methylpyrrol-1-yl]benzoate
CID 142834905
methyl 3-(3,5-dichlorophenyl)-5-methoxybenzoate
CID 75488427
1-[3,5-bis(2,5-dimethylpyrrol-1-yl)phenyl]-2,5-dimethylpyrrole
CID 23399439
methyl 3-methoxy-4-(4-methoxyphenoxy)-5-methylbenzoate
CID 170611745
methyl 2-(2,5-dimethylpyrrol-1-yl)-4,5-dimethoxybenzoate
CID 2808808
methyl 3-[(3,5-dimethoxybenzoyl)amino]-4-methylbenzoate
CID 967197
(3-methoxy-5-methylphenyl) 3,5-dimethoxybenzoate
CID 596736
dimethyl 5-pyrrol-1-ylbenzene-1,3-dicarboxylate
CID 18945171
dimethyl 5-(4-methoxyanilino)benzene-1,3-dicarboxylate
CID 155291103
ethyl 3-methoxy-5-morpholin-4-ylbenzoate
CID 69175826

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,5-dimethylpyrrol-1-yl)-5-methoxybenzoate?
The IUPAC name of methyl 3-(2,5-dimethylpyrrol-1-yl)-5-methoxybenzoate (CID 11108046) is methyl 3-(2,5-dimethylpyrrol-1-yl)-5-methoxybenzoate.
What is the SMILES notation for methyl 3-(2,5-dimethylpyrrol-1-yl)-5-methoxybenzoate?
The canonical SMILES for methyl 3-(2,5-dimethylpyrrol-1-yl)-5-methoxybenzoate is COC(=O)c1cc(OC)cc(-n2c(C)ccc2C)c1.
What is the InChIKey of methyl 3-(2,5-dimethylpyrrol-1-yl)-5-methoxybenzoate?
The InChIKey is ZTJGVRPNRMKTQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-10-5-6-11(2)16(10)13-7-12(15(17)19-4)8-14(9-13)18-3/h5-9H,1-4H3.
What are the key properties of methyl 3-(2,5-dimethylpyrrol-1-yl)-5-methoxybenzoate?
methyl 3-(2,5-dimethylpyrrol-1-yl)-5-methoxybenzoate has a molecular weight of 259.31 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,5-dimethylpyrrol-1-yl)-5-methoxybenzoate is sourced from PubChem (CID 11108046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).