ethyl 3-(2-methyl-5-phenylpyrrol-1-yl)benzoate

C20H19NO2 — CID 4763682

IUPACethyl 3-(2-methyl-5-phenylpyrrol-1-yl)benzoate
SMILESCCOC(=O)c1cccc(-n2c(C)ccc2-c2ccccc2)c1
InChIInChI=1S/C20H19NO2/c1-3-23-20(22)17-10-7-11-18(14-17)21-15(2)12-13-19(21)16-8-5-4-6-9-16/h4-14H,3H2,1-2H3
InChIKeyMHEBSKPKVVBTMN-UHFFFAOYSA-N
MW305.38 g/mol
LogP4.63
Rot. Bonds4

About ethyl 3-(2-methyl-5-phenylpyrrol-1-yl)benzoate

ethyl 3-(2-methyl-5-phenylpyrrol-1-yl)benzoate (PubChem CID 4763682) has the molecular formula C20H19NO2 and a molecular weight of 305.38 g/mol. Its IUPAC name is ethyl 3-(2-methyl-5-phenylpyrrol-1-yl)benzoate.

Molecular Properties

Compound Nameethyl 3-(2-methyl-5-phenylpyrrol-1-yl)benzoate
PubChem CID4763682
Molecular FormulaC20H19NO2
Molecular Weight305.38 g/mol
Exact Mass305.14
IUPAC Nameethyl 3-(2-methyl-5-phenylpyrrol-1-yl)benzoate
SMILESCCOC(=O)c1cccc(-n2c(C)ccc2-c2ccccc2)c1
InChIInChI=1S/C20H19NO2/c1-3-23-20(22)17-10-7-11-18(14-17)21-15(2)12-13-19(21)16-8-5-4-6-9-16/h4-14H,3H2,1-2H3
InChIKeyMHEBSKPKVVBTMN-UHFFFAOYSA-N
XLogP4.63
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 54.63
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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Related Compounds

bicyclo[3.1.0]hexa-1(6),2,4-triene;ethyl benzoate
CID 67172925
3-[2-[2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid;ethyl 3-[2-[2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate
CID 159385458
diethyl benzene-1,3-dicarboxylate
CID 12491
ethyl 2-methyl-5-phenyl-1-[3-(pyrrolidine-1-carbonyl)phenyl]pyrrole-3-carboxylate
CID 3322552
ethyl 3-[2-[5-bromo-2-(cyclopentylmethoxy)phenyl]-5-methylpyrrol-1-yl]benzoate
CID 58838267
3-[2-[5-bromo-2-[(4-bromo-2-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid;ethyl 3-[2-[5-bromo-2-[(4-bromo-2-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate
CID 159289569
ethyl 3-[2-[5-bromo-2-[(2,4,5-trifluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate
CID 58854461
ethyl 3-[2-[5-bromo-2-[(2,4,6-trifluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate
CID 58854330
ethyl 3-[2-[2-[(4-chlorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-5-methylpyrrol-1-yl]benzoate
CID 58854293
ethyl 3-(3,5-dimethylpyrazol-1-yl)benzoate
CID 50883494
ethyl 2-methyl-5-phenyl-1-[3-(2-phenylethylcarbamoyl)phenyl]pyrrole-3-carboxylate
CID 4621410
ethyl 2-methyl-1-[3-[(3-methylphenyl)carbamoyl]phenyl]-5-phenylpyrrole-3-carboxylate
CID 3322551

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-methyl-5-phenylpyrrol-1-yl)benzoate?
The IUPAC name of ethyl 3-(2-methyl-5-phenylpyrrol-1-yl)benzoate (CID 4763682) is ethyl 3-(2-methyl-5-phenylpyrrol-1-yl)benzoate.
What is the SMILES notation for ethyl 3-(2-methyl-5-phenylpyrrol-1-yl)benzoate?
The canonical SMILES for ethyl 3-(2-methyl-5-phenylpyrrol-1-yl)benzoate is CCOC(=O)c1cccc(-n2c(C)ccc2-c2ccccc2)c1.
What is the InChIKey of ethyl 3-(2-methyl-5-phenylpyrrol-1-yl)benzoate?
The InChIKey is MHEBSKPKVVBTMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO2/c1-3-23-20(22)17-10-7-11-18(14-17)21-15(2)12-13-19(21)16-8-5-4-6-9-16/h4-14H,3H2,1-2H3.
What are the key properties of ethyl 3-(2-methyl-5-phenylpyrrol-1-yl)benzoate?
ethyl 3-(2-methyl-5-phenylpyrrol-1-yl)benzoate has a molecular weight of 305.38 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-methyl-5-phenylpyrrol-1-yl)benzoate is sourced from PubChem (CID 4763682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).