methyl 1-[(4-fluorophenyl)methyl]-5-[(4-methylphenyl)methyl]pyrrole-2-carboxylate

C21H20FNO2 — CID 100793579

IUPACmethyl 1-[(4-fluorophenyl)methyl]-5-[(4-methylphenyl)methyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(Cc2ccc(C)cc2)n1Cc1ccc(F)cc1
InChIInChI=1S/C21H20FNO2/c1-15-3-5-16(6-4-15)13-19-11-12-20(21(24)25-2)23(19)14-17-7-9-18(22)10-8-17/h3-12H,13-14H2,1-2H3
InChIKeyLRUQHEMBSDNWLM-UHFFFAOYSA-N
MW337.39 g/mol
LogP4.36
Rot. Bonds5

About methyl 1-[(4-fluorophenyl)methyl]-5-[(4-methylphenyl)methyl]pyrrole-2-carboxylate

methyl 1-[(4-fluorophenyl)methyl]-5-[(4-methylphenyl)methyl]pyrrole-2-carboxylate (PubChem CID 100793579) has the molecular formula C21H20FNO2 and a molecular weight of 337.39 g/mol. Its IUPAC name is methyl 1-[(4-fluorophenyl)methyl]-5-[(4-methylphenyl)methyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(4-fluorophenyl)methyl]-5-[(4-methylphenyl)methyl]pyrrole-2-carboxylate
PubChem CID100793579
Molecular FormulaC21H20FNO2
Molecular Weight337.39 g/mol
Exact Mass337.15
IUPAC Namemethyl 1-[(4-fluorophenyl)methyl]-5-[(4-methylphenyl)methyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(Cc2ccc(C)cc2)n1Cc1ccc(F)cc1
InChIInChI=1S/C21H20FNO2/c1-15-3-5-16(6-4-15)13-19-11-12-20(21(24)25-2)23(19)14-17-7-9-18(22)10-8-17/h3-12H,13-14H2,1-2H3
InChIKeyLRUQHEMBSDNWLM-UHFFFAOYSA-N
XLogP4.36
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.39
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 5-[(4-methylphenyl)methyl]-1-propan-2-ylpyrrole-2-carboxylate
CID 100793547
4-[5-[(4-chlorophenyl)methyl]-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxobutanoic acid
CID 20696845
methyl 3-[(4-methylphenyl)methyl]-2-sulfanylidene-1H-imidazole-4-carboxylate
CID 14305239
5-ethyl-1-[(4-fluorophenyl)methyl]pyrrole-2-carbohydrazide
CID 100792617
methyl 2-bromo-3-[(4-methylphenyl)methyl]imidazole-4-carboxylate
CID 121323995
methyl 5-benzyl-1-prop-2-enylpyrrole-2-carboxylate
CID 100793310
methyl 4-(4-cyanophenyl)-1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylate
CID 23030356
methyl 5-amino-2-ethyl-1-[(4-fluorophenyl)methyl]imidazole-4-carboxylate
CID 103544322
4-[5-[(4-fluorophenyl)methyl]-1-methylpyrrol-2-yl]-2,4-dioxobutanoic acid
CID 18363481
methyl 1-[(4-fluorophenyl)methyl]-4-methylpyrazole-3-carboxylate
CID 130267404
1-O-methyl 2-O-[4-[(4-methylphenyl)methyl]phenyl] benzene-1,2-dicarboxylate
CID 22898103
(4-fluorophenyl) 3-(4-methylphenyl)propanoate
CID 19220615

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(4-fluorophenyl)methyl]-5-[(4-methylphenyl)methyl]pyrrole-2-carboxylate?
The IUPAC name of methyl 1-[(4-fluorophenyl)methyl]-5-[(4-methylphenyl)methyl]pyrrole-2-carboxylate (CID 100793579) is methyl 1-[(4-fluorophenyl)methyl]-5-[(4-methylphenyl)methyl]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 1-[(4-fluorophenyl)methyl]-5-[(4-methylphenyl)methyl]pyrrole-2-carboxylate?
The canonical SMILES for methyl 1-[(4-fluorophenyl)methyl]-5-[(4-methylphenyl)methyl]pyrrole-2-carboxylate is COC(=O)c1ccc(Cc2ccc(C)cc2)n1Cc1ccc(F)cc1.
What is the InChIKey of methyl 1-[(4-fluorophenyl)methyl]-5-[(4-methylphenyl)methyl]pyrrole-2-carboxylate?
The InChIKey is LRUQHEMBSDNWLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FNO2/c1-15-3-5-16(6-4-15)13-19-11-12-20(21(24)25-2)23(19)14-17-7-9-18(22)10-8-17/h3-12H,13-14H2,1-2H3.
What are the key properties of methyl 1-[(4-fluorophenyl)methyl]-5-[(4-methylphenyl)methyl]pyrrole-2-carboxylate?
methyl 1-[(4-fluorophenyl)methyl]-5-[(4-methylphenyl)methyl]pyrrole-2-carboxylate has a molecular weight of 337.39 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(4-fluorophenyl)methyl]-5-[(4-methylphenyl)methyl]pyrrole-2-carboxylate is sourced from PubChem (CID 100793579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).