methyl 2,5-dimethyl-4-[2-(2-phenylethyl)benzoyl]-1H-pyrrole-3-carboxylate

C23H23NO3 — CID 10361221

IUPACmethyl 2,5-dimethyl-4-[2-(2-phenylethyl)benzoyl]-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C)c1C(=O)c1ccccc1CCc1ccccc1
InChIInChI=1S/C23H23NO3/c1-15-20(21(16(2)24-15)23(26)27-3)22(25)19-12-8-7-11-18(19)14-13-17-9-5-4-6-10-17/h4-12,24H,13-14H2,1-3H3
InChIKeyMEOPUGZDBPCXEQ-UHFFFAOYSA-N
MW361.44 g/mol
LogP4.43
Rot. Bonds6

About methyl 2,5-dimethyl-4-[2-(2-phenylethyl)benzoyl]-1H-pyrrole-3-carboxylate

methyl 2,5-dimethyl-4-[2-(2-phenylethyl)benzoyl]-1H-pyrrole-3-carboxylate (PubChem CID 10361221) has the molecular formula C23H23NO3 and a molecular weight of 361.44 g/mol. Its IUPAC name is methyl 2,5-dimethyl-4-[2-(2-phenylethyl)benzoyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2,5-dimethyl-4-[2-(2-phenylethyl)benzoyl]-1H-pyrrole-3-carboxylate
PubChem CID10361221
Molecular FormulaC23H23NO3
Molecular Weight361.44 g/mol
Exact Mass361.17
IUPAC Namemethyl 2,5-dimethyl-4-[2-(2-phenylethyl)benzoyl]-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C)c1C(=O)c1ccccc1CCc1ccccc1
InChIInChI=1S/C23H23NO3/c1-15-20(21(16(2)24-15)23(26)27-3)22(25)19-12-8-7-11-18(19)14-13-17-9-5-4-6-10-17/h4-12,24H,13-14H2,1-3H3
InChIKeyMEOPUGZDBPCXEQ-UHFFFAOYSA-N
XLogP4.43
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2,5-dimethyl-4-[2-(2-phenylethyl)benzoyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 2,5-dimethyl-4-[2-(2-phenylethyl)benzoyl]-1H-pyrrole-3-carboxylate (CID 10361221) is methyl 2,5-dimethyl-4-[2-(2-phenylethyl)benzoyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 2,5-dimethyl-4-[2-(2-phenylethyl)benzoyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 2,5-dimethyl-4-[2-(2-phenylethyl)benzoyl]-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(C)c1C(=O)c1ccccc1CCc1ccccc1.
What is the InChIKey of methyl 2,5-dimethyl-4-[2-(2-phenylethyl)benzoyl]-1H-pyrrole-3-carboxylate?
The InChIKey is MEOPUGZDBPCXEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO3/c1-15-20(21(16(2)24-15)23(26)27-3)22(25)19-12-8-7-11-18(19)14-13-17-9-5-4-6-10-17/h4-12,24H,13-14H2,1-3H3.
What are the key properties of methyl 2,5-dimethyl-4-[2-(2-phenylethyl)benzoyl]-1H-pyrrole-3-carboxylate?
methyl 2,5-dimethyl-4-[2-(2-phenylethyl)benzoyl]-1H-pyrrole-3-carboxylate has a molecular weight of 361.44 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,5-dimethyl-4-[2-(2-phenylethyl)benzoyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 10361221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).