benzyl 4-methyl-3-phenyl-1H-pyrrole-2-carboxylate

C19H17NO2 — CID 10424375

IUPACbenzyl 4-methyl-3-phenyl-1H-pyrrole-2-carboxylate
SMILESCc1c[nH]c(C(=O)OCc2ccccc2)c1-c1ccccc1
InChIInChI=1S/C19H17NO2/c1-14-12-20-18(17(14)16-10-6-3-7-11-16)19(21)22-13-15-8-4-2-5-9-15/h2-12,20H,13H2,1H3
InChIKeyWWDREGMJMBUVDE-UHFFFAOYSA-N
MW291.35 g/mol
LogP4.35
Rot. Bonds4

About benzyl 4-methyl-3-phenyl-1H-pyrrole-2-carboxylate

benzyl 4-methyl-3-phenyl-1H-pyrrole-2-carboxylate (PubChem CID 10424375) has the molecular formula C19H17NO2 and a molecular weight of 291.35 g/mol. Its IUPAC name is benzyl 4-methyl-3-phenyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namebenzyl 4-methyl-3-phenyl-1H-pyrrole-2-carboxylate
PubChem CID10424375
Molecular FormulaC19H17NO2
Molecular Weight291.35 g/mol
Exact Mass291.13
IUPAC Namebenzyl 4-methyl-3-phenyl-1H-pyrrole-2-carboxylate
SMILESCc1c[nH]c(C(=O)OCc2ccccc2)c1-c1ccccc1
InChIInChI=1S/C19H17NO2/c1-14-12-20-18(17(14)16-10-6-3-7-11-16)19(21)22-13-15-8-4-2-5-9-15/h2-12,20H,13H2,1H3
InChIKeyWWDREGMJMBUVDE-UHFFFAOYSA-N
XLogP4.35
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-methyl-3-phenyl-1H-pyrrole-2-carboxylate?
The IUPAC name of benzyl 4-methyl-3-phenyl-1H-pyrrole-2-carboxylate (CID 10424375) is benzyl 4-methyl-3-phenyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for benzyl 4-methyl-3-phenyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for benzyl 4-methyl-3-phenyl-1H-pyrrole-2-carboxylate is Cc1c[nH]c(C(=O)OCc2ccccc2)c1-c1ccccc1.
What is the InChIKey of benzyl 4-methyl-3-phenyl-1H-pyrrole-2-carboxylate?
The InChIKey is WWDREGMJMBUVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO2/c1-14-12-20-18(17(14)16-10-6-3-7-11-16)19(21)22-13-15-8-4-2-5-9-15/h2-12,20H,13H2,1H3.
What are the key properties of benzyl 4-methyl-3-phenyl-1H-pyrrole-2-carboxylate?
benzyl 4-methyl-3-phenyl-1H-pyrrole-2-carboxylate has a molecular weight of 291.35 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-methyl-3-phenyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 10424375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).