methyl 1-benzyl-2-(4-methoxyphenyl)-5-(4-methylphenyl)pyrrole-3-carboxylate

C27H25NO3 — CID 101437272

IUPACmethyl 1-benzyl-2-(4-methoxyphenyl)-5-(4-methylphenyl)pyrrole-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(C)cc2)n(Cc2ccccc2)c1-c1ccc(OC)cc1
InChIInChI=1S/C27H25NO3/c1-19-9-11-21(12-10-19)25-17-24(27(29)31-3)26(22-13-15-23(30-2)16-14-22)28(25)18-20-7-5-4-6-8-20/h4-17H,18H2,1-3H3
InChIKeyIGQLKNIGUHRYFO-UHFFFAOYSA-N
MW411.50 g/mol
LogP5.97
Rot. Bonds6

About methyl 1-benzyl-2-(4-methoxyphenyl)-5-(4-methylphenyl)pyrrole-3-carboxylate

methyl 1-benzyl-2-(4-methoxyphenyl)-5-(4-methylphenyl)pyrrole-3-carboxylate (PubChem CID 101437272) has the molecular formula C27H25NO3 and a molecular weight of 411.50 g/mol. Its IUPAC name is methyl 1-benzyl-2-(4-methoxyphenyl)-5-(4-methylphenyl)pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-benzyl-2-(4-methoxyphenyl)-5-(4-methylphenyl)pyrrole-3-carboxylate
PubChem CID101437272
Molecular FormulaC27H25NO3
Molecular Weight411.50 g/mol
Exact Mass411.18
IUPAC Namemethyl 1-benzyl-2-(4-methoxyphenyl)-5-(4-methylphenyl)pyrrole-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(C)cc2)n(Cc2ccccc2)c1-c1ccc(OC)cc1
InChIInChI=1S/C27H25NO3/c1-19-9-11-21(12-10-19)25-17-24(27(29)31-3)26(22-13-15-23(30-2)16-14-22)28(25)18-20-7-5-4-6-8-20/h4-17H,18H2,1-3H3
InChIKeyIGQLKNIGUHRYFO-UHFFFAOYSA-N
XLogP5.97
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.50
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-methoxyphenyl)methyl]-2-methyl-5-(4-methylphenyl)pyrrole-3-carboxamide
CID 3863509
methyl 2-(1-benzyl-2-methyl-6-oxo-4-pyridinyl)-4-methoxybenzoate
CID 169227211
N-benzyl-5-(4-methoxyphenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carboxamide
CID 7307045
dimethyl 1-benzyl-5-methylpyrrole-2,4-dicarboxylate
CID 11818528
1-benzyl-5-[(4-methoxyphenyl)methyl]-2-(4-methylphenyl)pyrrole-3-carbonitrile
CID 102050800
6-(4-methoxyphenyl)-1-[(4-methylphenyl)methyl]pyridin-2-one
CID 4194648
methyl 4-(2-benzylbenzoyl)-1-[(4-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylate
CID 10367314
2-[1-benzyl-5-methoxy-2-(4-methoxyphenyl)indol-3-yl]acetic acid
CID 67748943
1-benzyl-2-(4-methoxyphenyl)-6-methylbenzimidazole
CID 45104451
3-(4-methoxyphenyl)-1-methyl-5-(4-methylphenyl)-2-phenylpyrrole
CID 10959140
ethyl 1-benzyl-5-phenyl-2-propan-2-ylpyrrole-3-carboxylate
CID 11198830
3-benzyl-N-(4-methoxyphenyl)-4-(4-methylphenyl)-1,3-thiazol-2-imine;hydrobromide
CID 163332770

Frequently Asked Questions

What is the IUPAC name of methyl 1-benzyl-2-(4-methoxyphenyl)-5-(4-methylphenyl)pyrrole-3-carboxylate?
The IUPAC name of methyl 1-benzyl-2-(4-methoxyphenyl)-5-(4-methylphenyl)pyrrole-3-carboxylate (CID 101437272) is methyl 1-benzyl-2-(4-methoxyphenyl)-5-(4-methylphenyl)pyrrole-3-carboxylate.
What is the SMILES notation for methyl 1-benzyl-2-(4-methoxyphenyl)-5-(4-methylphenyl)pyrrole-3-carboxylate?
The canonical SMILES for methyl 1-benzyl-2-(4-methoxyphenyl)-5-(4-methylphenyl)pyrrole-3-carboxylate is COC(=O)c1cc(-c2ccc(C)cc2)n(Cc2ccccc2)c1-c1ccc(OC)cc1.
What is the InChIKey of methyl 1-benzyl-2-(4-methoxyphenyl)-5-(4-methylphenyl)pyrrole-3-carboxylate?
The InChIKey is IGQLKNIGUHRYFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO3/c1-19-9-11-21(12-10-19)25-17-24(27(29)31-3)26(22-13-15-23(30-2)16-14-22)28(25)18-20-7-5-4-6-8-20/h4-17H,18H2,1-3H3.
What are the key properties of methyl 1-benzyl-2-(4-methoxyphenyl)-5-(4-methylphenyl)pyrrole-3-carboxylate?
methyl 1-benzyl-2-(4-methoxyphenyl)-5-(4-methylphenyl)pyrrole-3-carboxylate has a molecular weight of 411.50 g/mol, XLogP of 5.97, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-benzyl-2-(4-methoxyphenyl)-5-(4-methylphenyl)pyrrole-3-carboxylate is sourced from PubChem (CID 101437272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).