methyl 4-(2-methyl-5-phenylpyrrol-1-yl)benzoate

C19H17NO2 — CID 738399

IUPACmethyl 4-(2-methyl-5-phenylpyrrol-1-yl)benzoate
SMILESCOC(=O)c1ccc(-n2c(C)ccc2-c2ccccc2)cc1
InChIInChI=1S/C19H17NO2/c1-14-8-13-18(15-6-4-3-5-7-15)20(14)17-11-9-16(10-12-17)19(21)22-2/h3-13H,1-2H3
InChIKeyMFKNZZWXJUUFHF-UHFFFAOYSA-N
MW291.35 g/mol
LogP4.24
Rot. Bonds3

About methyl 4-(2-methyl-5-phenylpyrrol-1-yl)benzoate

methyl 4-(2-methyl-5-phenylpyrrol-1-yl)benzoate (PubChem CID 738399) has the molecular formula C19H17NO2 and a molecular weight of 291.35 g/mol. Its IUPAC name is methyl 4-(2-methyl-5-phenylpyrrol-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(2-methyl-5-phenylpyrrol-1-yl)benzoate
PubChem CID738399
Molecular FormulaC19H17NO2
Molecular Weight291.35 g/mol
Exact Mass291.13
IUPAC Namemethyl 4-(2-methyl-5-phenylpyrrol-1-yl)benzoate
SMILESCOC(=O)c1ccc(-n2c(C)ccc2-c2ccccc2)cc1
InChIInChI=1S/C19H17NO2/c1-14-8-13-18(15-6-4-3-5-7-15)20(14)17-11-9-16(10-12-17)19(21)22-2/h3-13H,1-2H3
InChIKeyMFKNZZWXJUUFHF-UHFFFAOYSA-N
XLogP4.24
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-methyl-5-phenylpyrrol-1-yl)benzoate?
The IUPAC name of methyl 4-(2-methyl-5-phenylpyrrol-1-yl)benzoate (CID 738399) is methyl 4-(2-methyl-5-phenylpyrrol-1-yl)benzoate.
What is the SMILES notation for methyl 4-(2-methyl-5-phenylpyrrol-1-yl)benzoate?
The canonical SMILES for methyl 4-(2-methyl-5-phenylpyrrol-1-yl)benzoate is COC(=O)c1ccc(-n2c(C)ccc2-c2ccccc2)cc1.
What is the InChIKey of methyl 4-(2-methyl-5-phenylpyrrol-1-yl)benzoate?
The InChIKey is MFKNZZWXJUUFHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO2/c1-14-8-13-18(15-6-4-3-5-7-15)20(14)17-11-9-16(10-12-17)19(21)22-2/h3-13H,1-2H3.
What are the key properties of methyl 4-(2-methyl-5-phenylpyrrol-1-yl)benzoate?
methyl 4-(2-methyl-5-phenylpyrrol-1-yl)benzoate has a molecular weight of 291.35 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-methyl-5-phenylpyrrol-1-yl)benzoate is sourced from PubChem (CID 738399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).