[1-[(4-methoxyphenyl)methyl]-4-methyl-3-(4-methylphenyl)pyrrol-2-yl] hydrogen carbonate

C21H21NO4 — CID 68913001

IUPAC[1-[(4-methoxyphenyl)methyl]-4-methyl-3-(4-methylphenyl)pyrrol-2-yl] hydrogen carbonate
SMILESCOc1ccc(Cn2cc(C)c(-c3ccc(C)cc3)c2OC(=O)O)cc1
InChIInChI=1S/C21H21NO4/c1-14-4-8-17(9-5-14)19-15(2)12-22(20(19)26-21(23)24)13-16-6-10-18(25-3)11-7-16/h4-12H,13H2,1-3H3,(H,23,24)
InChIKeyDUFKNTGURGTKHA-UHFFFAOYSA-N
MW351.40 g/mol
LogP4.89
Rot. Bonds5

About [1-[(4-methoxyphenyl)methyl]-4-methyl-3-(4-methylphenyl)pyrrol-2-yl] hydrogen carbonate

[1-[(4-methoxyphenyl)methyl]-4-methyl-3-(4-methylphenyl)pyrrol-2-yl] hydrogen carbonate (PubChem CID 68913001) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is [1-[(4-methoxyphenyl)methyl]-4-methyl-3-(4-methylphenyl)pyrrol-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[1-[(4-methoxyphenyl)methyl]-4-methyl-3-(4-methylphenyl)pyrrol-2-yl] hydrogen carbonate
PubChem CID68913001
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name[1-[(4-methoxyphenyl)methyl]-4-methyl-3-(4-methylphenyl)pyrrol-2-yl] hydrogen carbonate
SMILESCOc1ccc(Cn2cc(C)c(-c3ccc(C)cc3)c2OC(=O)O)cc1
InChIInChI=1S/C21H21NO4/c1-14-4-8-17(9-5-14)19-15(2)12-22(20(19)26-21(23)24)13-16-6-10-18(25-3)11-7-16/h4-12H,13H2,1-3H3,(H,23,24)
InChIKeyDUFKNTGURGTKHA-UHFFFAOYSA-N
XLogP4.89
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]pyridin-2-one
CID 69444298
N-[1-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-4-methylpyrrol-2-yl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 24880100
(4-methylphenyl) hydrogen carbonate
CID 19016637
(4-methoxyphenyl) hydrogen carbonate
CID 19016633
2-[(4-methoxyphenyl)methyl]-2-[(4-methylphenyl)methyl]propanedioic acid
CID 58403888
1-[[4-(hydroxymethyl)phenyl]methyl]-5-(4-methoxyphenyl)pyridin-2-one
CID 69349835
ethane;1-methoxy-4-methylbenzene;1-[(4-methylphenyl)methyl]pyrrole-2,5-dione
CID 144616946
[1-[(4-fluorophenyl)methyl]-3-(furan-2-yl)-4-methylpyrrol-2-yl] N-[(2,4-dimethoxyphenyl)methyl]carbamate
CID 66883360
1-[(4-methoxyphenyl)methyl]-5-methyl-6-(4-methylphenyl)-3-phenylimidazo[1,2-a]imidazole
CID 122209331
1-[(4-methoxyphenyl)methyl]-2-methyl-5-(4-methylphenyl)pyrrole-3-carboxamide
CID 3863509
8-fluoro-1-[[4-(4-methoxyphenyl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid
CID 24967424
N-[3-(furan-2-yl)-1-[(4-methoxyphenyl)methyl]-4-methylpyrrol-2-yl]-3,3-dimethylbutanamide
CID 24880946

Frequently Asked Questions

What is the IUPAC name of [1-[(4-methoxyphenyl)methyl]-4-methyl-3-(4-methylphenyl)pyrrol-2-yl] hydrogen carbonate?
The IUPAC name of [1-[(4-methoxyphenyl)methyl]-4-methyl-3-(4-methylphenyl)pyrrol-2-yl] hydrogen carbonate (CID 68913001) is [1-[(4-methoxyphenyl)methyl]-4-methyl-3-(4-methylphenyl)pyrrol-2-yl] hydrogen carbonate.
What is the SMILES notation for [1-[(4-methoxyphenyl)methyl]-4-methyl-3-(4-methylphenyl)pyrrol-2-yl] hydrogen carbonate?
The canonical SMILES for [1-[(4-methoxyphenyl)methyl]-4-methyl-3-(4-methylphenyl)pyrrol-2-yl] hydrogen carbonate is COc1ccc(Cn2cc(C)c(-c3ccc(C)cc3)c2OC(=O)O)cc1.
What is the InChIKey of [1-[(4-methoxyphenyl)methyl]-4-methyl-3-(4-methylphenyl)pyrrol-2-yl] hydrogen carbonate?
The InChIKey is DUFKNTGURGTKHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4/c1-14-4-8-17(9-5-14)19-15(2)12-22(20(19)26-21(23)24)13-16-6-10-18(25-3)11-7-16/h4-12H,13H2,1-3H3,(H,23,24).
What are the key properties of [1-[(4-methoxyphenyl)methyl]-4-methyl-3-(4-methylphenyl)pyrrol-2-yl] hydrogen carbonate?
[1-[(4-methoxyphenyl)methyl]-4-methyl-3-(4-methylphenyl)pyrrol-2-yl] hydrogen carbonate has a molecular weight of 351.40 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-methoxyphenyl)methyl]-4-methyl-3-(4-methylphenyl)pyrrol-2-yl] hydrogen carbonate is sourced from PubChem (CID 68913001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).