methyl 2,5-dimethyl-4-(4-phenylphenyl)-1H-pyrrole-3-carboxylate

C20H19NO2 — CID 23030382

IUPACmethyl 2,5-dimethyl-4-(4-phenylphenyl)-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C)c1-c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C20H19NO2/c1-13-18(19(14(2)21-13)20(22)23-3)17-11-9-16(10-12-17)15-7-5-4-6-8-15/h4-12,21H,1-3H3
InChIKeyFULIDWDVUXTNOX-UHFFFAOYSA-N
MW305.38 g/mol
LogP4.75
Rot. Bonds3

About methyl 2,5-dimethyl-4-(4-phenylphenyl)-1H-pyrrole-3-carboxylate

methyl 2,5-dimethyl-4-(4-phenylphenyl)-1H-pyrrole-3-carboxylate (PubChem CID 23030382) has the molecular formula C20H19NO2 and a molecular weight of 305.38 g/mol. Its IUPAC name is methyl 2,5-dimethyl-4-(4-phenylphenyl)-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2,5-dimethyl-4-(4-phenylphenyl)-1H-pyrrole-3-carboxylate
PubChem CID23030382
Molecular FormulaC20H19NO2
Molecular Weight305.38 g/mol
Exact Mass305.14
IUPAC Namemethyl 2,5-dimethyl-4-(4-phenylphenyl)-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C)c1-c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C20H19NO2/c1-13-18(19(14(2)21-13)20(22)23-3)17-11-9-16(10-12-17)15-7-5-4-6-8-15/h4-12,21H,1-3H3
InChIKeyFULIDWDVUXTNOX-UHFFFAOYSA-N
XLogP4.75
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 5-cyano-2-methyl-6-oxo-4-phenyl-1H-pyridine-3-carboxylate
CID 15149452
dimethyl 3-(4-fluorophenyl)-5-methyl-1H-pyrrole-2,4-dicarboxylate
CID 130224514
methyl 2,5-dimethyl-4-naphthalen-1-yl-1H-pyrrole-3-carboxylate
CID 691292
methyl 2,6-dimethyl-4-phenylbenzoate
CID 10376998
4-[2-[(4-methoxycarbonyl-5-methyl-3-phenyl-1H-pyrrol-2-yl)methylidene]hydrazinyl]benzoic acid
CID 4918762
4-[(2E)-2-[(4-methoxycarbonyl-5-methyl-3-phenyl-1H-pyrrol-2-yl)methylidene]hydrazinyl]benzoic acid
CID 135678437
dimethyl 2-(4-hydroxyphenyl)-5-phenyl-1H-pyrrole-3,4-dicarboxylate
CID 101222068
methyl 2,5-dimethyl-4-(1-phenylethyl)-1H-pyrrole-3-carboxylate
CID 70426890
methyl 2-(2-methyl-4,5-diphenyl-1H-pyrrol-3-yl)-2-oxoacetate
CID 122401334
methyl 2-methyl-4-oxo-5,6-diphenylpyran-3-carboxylate
CID 164684371
methyl 2-methyl-1H-indole-3-carboxylate
CID 594174
methyl 3,5-diphenyl-1H-indole-2-carboxylate
CID 135386958

Frequently Asked Questions

What is the IUPAC name of methyl 2,5-dimethyl-4-(4-phenylphenyl)-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 2,5-dimethyl-4-(4-phenylphenyl)-1H-pyrrole-3-carboxylate (CID 23030382) is methyl 2,5-dimethyl-4-(4-phenylphenyl)-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 2,5-dimethyl-4-(4-phenylphenyl)-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 2,5-dimethyl-4-(4-phenylphenyl)-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(C)c1-c1ccc(-c2ccccc2)cc1.
What is the InChIKey of methyl 2,5-dimethyl-4-(4-phenylphenyl)-1H-pyrrole-3-carboxylate?
The InChIKey is FULIDWDVUXTNOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO2/c1-13-18(19(14(2)21-13)20(22)23-3)17-11-9-16(10-12-17)15-7-5-4-6-8-15/h4-12,21H,1-3H3.
What are the key properties of methyl 2,5-dimethyl-4-(4-phenylphenyl)-1H-pyrrole-3-carboxylate?
methyl 2,5-dimethyl-4-(4-phenylphenyl)-1H-pyrrole-3-carboxylate has a molecular weight of 305.38 g/mol, XLogP of 4.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,5-dimethyl-4-(4-phenylphenyl)-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 23030382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).