benzyl 4-ethyl-5-[(Z)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)methyl]-3-methyl-1H-pyrrole-2-carboxylate

C24H28N2O2 — CID 177499435

IUPACbenzyl 4-ethyl-5-[(Z)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)methyl]-3-methyl-1H-pyrrole-2-carboxylate
SMILESCCC1=C(C)/C(=C/c2[nH]c(C(=O)OCc3ccccc3)c(C)c2CC)N=C1C
InChIInChI=1S/C24H28N2O2/c1-6-19-15(3)21(25-17(19)5)13-22-20(7-2)16(4)23(26-22)24(27)28-14-18-11-9-8-10-12-18/h8-13,26H,6-7,14H2,1-5H3/b21-13-
InChIKeyOPLHMLUYNNKPOP-BKUYFWCQSA-N
MW376.50 g/mol
LogP5.78
Rot. Bonds6

About benzyl 4-ethyl-5-[(Z)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)methyl]-3-methyl-1H-pyrrole-2-carboxylate

benzyl 4-ethyl-5-[(Z)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)methyl]-3-methyl-1H-pyrrole-2-carboxylate (PubChem CID 177499435) has the molecular formula C24H28N2O2 and a molecular weight of 376.50 g/mol. Its IUPAC name is benzyl 4-ethyl-5-[(Z)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)methyl]-3-methyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namebenzyl 4-ethyl-5-[(Z)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)methyl]-3-methyl-1H-pyrrole-2-carboxylate
PubChem CID177499435
Molecular FormulaC24H28N2O2
Molecular Weight376.50 g/mol
Exact Mass376.22
IUPAC Namebenzyl 4-ethyl-5-[(Z)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)methyl]-3-methyl-1H-pyrrole-2-carboxylate
SMILESCCC1=C(C)/C(=C/c2[nH]c(C(=O)OCc3ccccc3)c(C)c2CC)N=C1C
InChIInChI=1S/C24H28N2O2/c1-6-19-15(3)21(25-17(19)5)13-22-20(7-2)16(4)23(26-22)24(27)28-14-18-11-9-8-10-12-18/h8-13,26H,6-7,14H2,1-5H3/b21-13-
InChIKeyOPLHMLUYNNKPOP-BKUYFWCQSA-N
XLogP5.78
TPSA54.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.50
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze benzyl 4-ethyl-5-[(Z)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)methyl]-3-methyl-1H-pyrrole-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

benzyl 4-ethyl-3-methyl-5-propan-2-yl-1H-pyrrole-2-carboxylate
CID 21051105
benzyl 5-[1-(3,4-dimethyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)ethenyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate
CID 11134630
benzyl 5-[[3-[(3,4-dimethyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methylidene]-2-oxocyclopentylidene]methyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate
CID 4283801
benzyl 5-benzoyl-3,4-dimethyl-1H-pyrrole-2-carboxylate
CID 1230917
benzyl 3,5-dimethyl-4-octyl-1H-pyrrole-2-carboxylate
CID 14056635
benzyl 4-(3-ethoxy-3-oxopropyl)-5-[[3-(3-ethoxy-3-oxopropyl)-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate
CID 13220947
benzyl 5-[[4-(chloromethyl)phenyl]-(3-ethyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-4-ethyl-3-methyl-1H-pyrrole-2-carboxylate
CID 10579783
benzyl 4-[2-(diethylamino)ethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate;hydron;bromide
CID 656084
benzyl 3-ethyl-5-[[3-ethyl-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrole-2-carboxylate
CID 14582996
3-ethyl-5-formyl-4-phenylmethoxycarbonyl-1H-pyrrole-2-carboxylic acid
CID 87678774
benzyl 4-tert-butyl-5-[[5-[(3-tert-butyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-3,4-diethyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate
CID 11115137
3-ethyl-5-methyl-4-phenylmethoxycarbonyl-1H-pyrrole-2-carboxylic acid
CID 141106715

Frequently Asked Questions

What is the IUPAC name of benzyl 4-ethyl-5-[(Z)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)methyl]-3-methyl-1H-pyrrole-2-carboxylate?
The IUPAC name of benzyl 4-ethyl-5-[(Z)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)methyl]-3-methyl-1H-pyrrole-2-carboxylate (CID 177499435) is benzyl 4-ethyl-5-[(Z)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)methyl]-3-methyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for benzyl 4-ethyl-5-[(Z)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)methyl]-3-methyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for benzyl 4-ethyl-5-[(Z)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)methyl]-3-methyl-1H-pyrrole-2-carboxylate is CCC1=C(C)/C(=C/c2[nH]c(C(=O)OCc3ccccc3)c(C)c2CC)N=C1C.
What is the InChIKey of benzyl 4-ethyl-5-[(Z)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)methyl]-3-methyl-1H-pyrrole-2-carboxylate?
The InChIKey is OPLHMLUYNNKPOP-BKUYFWCQSA-N. The full InChI is InChI=1S/C24H28N2O2/c1-6-19-15(3)21(25-17(19)5)13-22-20(7-2)16(4)23(26-22)24(27)28-14-18-11-9-8-10-12-18/h8-13,26H,6-7,14H2,1-5H3/b21-13-.
What are the key properties of benzyl 4-ethyl-5-[(Z)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)methyl]-3-methyl-1H-pyrrole-2-carboxylate?
benzyl 4-ethyl-5-[(Z)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)methyl]-3-methyl-1H-pyrrole-2-carboxylate has a molecular weight of 376.50 g/mol, XLogP of 5.78, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-ethyl-5-[(Z)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)methyl]-3-methyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 177499435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).