ethyl 4-methyl-3-[2,4,6-tri(propan-2-yl)phenyl]-1H-pyrrole-2-carboxylate

C23H33NO2 — CID 11002759

IUPACethyl 4-methyl-3-[2,4,6-tri(propan-2-yl)phenyl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]cc(C)c1-c1c(C(C)C)cc(C(C)C)cc1C(C)C
InChIInChI=1S/C23H33NO2/c1-9-26-23(25)22-20(16(8)12-24-22)21-18(14(4)5)10-17(13(2)3)11-19(21)15(6)7/h10-15,24H,9H2,1-8H3
InChIKeyMFCDZRXEZFUASB-UHFFFAOYSA-N
MW355.52 g/mol
LogP6.54
Rot. Bonds6

About ethyl 4-methyl-3-[2,4,6-tri(propan-2-yl)phenyl]-1H-pyrrole-2-carboxylate

ethyl 4-methyl-3-[2,4,6-tri(propan-2-yl)phenyl]-1H-pyrrole-2-carboxylate (PubChem CID 11002759) has the molecular formula C23H33NO2 and a molecular weight of 355.52 g/mol. Its IUPAC name is ethyl 4-methyl-3-[2,4,6-tri(propan-2-yl)phenyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-3-[2,4,6-tri(propan-2-yl)phenyl]-1H-pyrrole-2-carboxylate
PubChem CID11002759
Molecular FormulaC23H33NO2
Molecular Weight355.52 g/mol
Exact Mass355.25
IUPAC Nameethyl 4-methyl-3-[2,4,6-tri(propan-2-yl)phenyl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]cc(C)c1-c1c(C(C)C)cc(C(C)C)cc1C(C)C
InChIInChI=1S/C23H33NO2/c1-9-26-23(25)22-20(16(8)12-24-22)21-18(14(4)5)10-17(13(2)3)11-19(21)15(6)7/h10-15,24H,9H2,1-8H3
InChIKeyMFCDZRXEZFUASB-UHFFFAOYSA-N
XLogP6.54
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.52
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 4-methyl-3-propan-2-yl-1H-pyrrole-2-carboxylate
CID 10965427
ethyl 5-methyl-3-propan-2-yl-1H-pyrrole-2-carboxylate
CID 14657234
2-[2-ethoxycarbonyloxy-4,6-di(propan-2-yl)phenyl]benzoic acid
CID 141390410
ethyl 3,4-dichloro-1H-pyrrole-2-carboxylate
CID 130007030
ethyl 3,4-difluoro-1H-pyrrole-2-carboxylate
CID 164851464
ethyl 3,4-bis(4-fluorophenyl)-1H-pyrrole-2-carboxylate
CID 14498216
ethyl 4-[2,4,6-tri(propan-2-yl)phenyl]but-3-ynoate
CID 170472261
ethyl 2-methoxy-4-propan-2-ylbenzoate
CID 116964804
ethyl 2-(2,3-difluoro-5-propan-2-ylphenyl)-2-hydroxyacetate
CID 117398914
ethyl 4,5,6,7,8,9,10,11,12,13-decahydro-2H-cyclododeca[c]pyrrole-3-carboxylate
CID 155195606
ethyl 3-fluoro-4-iodo-1H-pyrrole-2-carboxylate
CID 155367743
ethyl 4-oxo-8-propan-2-yl-1H-quinoline-3-carboxylate
CID 735355

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-3-[2,4,6-tri(propan-2-yl)phenyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-methyl-3-[2,4,6-tri(propan-2-yl)phenyl]-1H-pyrrole-2-carboxylate (CID 11002759) is ethyl 4-methyl-3-[2,4,6-tri(propan-2-yl)phenyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-methyl-3-[2,4,6-tri(propan-2-yl)phenyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-methyl-3-[2,4,6-tri(propan-2-yl)phenyl]-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]cc(C)c1-c1c(C(C)C)cc(C(C)C)cc1C(C)C.
What is the InChIKey of ethyl 4-methyl-3-[2,4,6-tri(propan-2-yl)phenyl]-1H-pyrrole-2-carboxylate?
The InChIKey is MFCDZRXEZFUASB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33NO2/c1-9-26-23(25)22-20(16(8)12-24-22)21-18(14(4)5)10-17(13(2)3)11-19(21)15(6)7/h10-15,24H,9H2,1-8H3.
What are the key properties of ethyl 4-methyl-3-[2,4,6-tri(propan-2-yl)phenyl]-1H-pyrrole-2-carboxylate?
ethyl 4-methyl-3-[2,4,6-tri(propan-2-yl)phenyl]-1H-pyrrole-2-carboxylate has a molecular weight of 355.52 g/mol, XLogP of 6.54, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-3-[2,4,6-tri(propan-2-yl)phenyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 11002759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).