benzyl 4-iodo-3-(3-methoxy-3-oxopropyl)-5-methyl-1H-pyrrole-2-carboxylate

C17H18INO4 — CID 10741130

IUPACbenzyl 4-iodo-3-(3-methoxy-3-oxopropyl)-5-methyl-1H-pyrrole-2-carboxylate
SMILESCOC(=O)CCc1c(C(=O)OCc2ccccc2)[nH]c(C)c1I
InChIInChI=1S/C17H18INO4/c1-11-15(18)13(8-9-14(20)22-2)16(19-11)17(21)23-10-12-6-4-3-5-7-12/h3-7,19H,8-10H2,1-2H3
InChIKeyAZAUKJUITRTCCC-UHFFFAOYSA-N
MW427.24 g/mol
LogP3.39
Rot. Bonds6

About benzyl 4-iodo-3-(3-methoxy-3-oxopropyl)-5-methyl-1H-pyrrole-2-carboxylate

benzyl 4-iodo-3-(3-methoxy-3-oxopropyl)-5-methyl-1H-pyrrole-2-carboxylate (PubChem CID 10741130) has the molecular formula C17H18INO4 and a molecular weight of 427.24 g/mol. Its IUPAC name is benzyl 4-iodo-3-(3-methoxy-3-oxopropyl)-5-methyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namebenzyl 4-iodo-3-(3-methoxy-3-oxopropyl)-5-methyl-1H-pyrrole-2-carboxylate
PubChem CID10741130
Molecular FormulaC17H18INO4
Molecular Weight427.24 g/mol
Exact Mass427.03
IUPAC Namebenzyl 4-iodo-3-(3-methoxy-3-oxopropyl)-5-methyl-1H-pyrrole-2-carboxylate
SMILESCOC(=O)CCc1c(C(=O)OCc2ccccc2)[nH]c(C)c1I
InChIInChI=1S/C17H18INO4/c1-11-15(18)13(8-9-14(20)22-2)16(19-11)17(21)23-10-12-6-4-3-5-7-12/h3-7,19H,8-10H2,1-2H3
InChIKeyAZAUKJUITRTCCC-UHFFFAOYSA-N
XLogP3.39
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.24
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-(3-methoxy-3-oxopropyl)-2-methyl-5-phenylmethoxycarbonyl-1H-pyrrole-3-carboxylic acid
CID 10521433
benzyl 4-(3-methoxy-3-oxopropyl)-5-[[3-(3-methoxy-3-oxopropyl)-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate
CID 5123242
benzyl 5-[[5-iodo-3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-1H-pyrrol-2-yl]methyl]-4-(2-methoxy-2-oxoethyl)-3-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate
CID 10055672
benzyl 5-[5-(acetyloxymethyl)-4-(2-methoxy-2-oxoethyl)-3-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carbonyl]-4-(2-methoxy-2-oxoethyl)-3-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate
CID 10747108
2,2,2-trichloroethyl 3-(2-methoxy-2-oxoethyl)-5-[[3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl]methyl]-4-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate
CID 11125590
benzyl 4-(2-methoxy-2-oxoethyl)-5-[[3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-2-methylpyrrol-2-yl]methyl]-3-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate
CID 10746297
benzyl 4-(2-methoxy-2-oxoethyl)-5-[[3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-2-methyl-5-oxo-1H-pyrrol-2-yl]methyl]-3-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate
CID 10461612
benzyl 4-(3-methoxy-3-oxopropyl)-5-[4-(3-methoxy-3-oxopropyl)-3-methyl-5-(pyridin-1-ium-1-ylmethyl)-1H-pyrrole-2-carbonyl]-3-methyl-1H-pyrrole-2-carboxylate
CID 134869718
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-[[3-(3-hydroxypropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylate
CID 67584303
benzyl 5-[[5-iodo-3-(2-methoxy-2-oxoethyl)-2-[[3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-5-(2,2,2-tribromoethoxycarbonyl)-1H-pyrrol-2-yl]methyl]-4-(3-methoxy-3-oxopropyl)pyrrol-2-yl]methyl]-3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate
CID 10441443
benzyl 3-(3-methoxy-3-oxopropyl)benzoate
CID 155731050

Frequently Asked Questions

What is the IUPAC name of benzyl 4-iodo-3-(3-methoxy-3-oxopropyl)-5-methyl-1H-pyrrole-2-carboxylate?
The IUPAC name of benzyl 4-iodo-3-(3-methoxy-3-oxopropyl)-5-methyl-1H-pyrrole-2-carboxylate (CID 10741130) is benzyl 4-iodo-3-(3-methoxy-3-oxopropyl)-5-methyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for benzyl 4-iodo-3-(3-methoxy-3-oxopropyl)-5-methyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for benzyl 4-iodo-3-(3-methoxy-3-oxopropyl)-5-methyl-1H-pyrrole-2-carboxylate is COC(=O)CCc1c(C(=O)OCc2ccccc2)[nH]c(C)c1I.
What is the InChIKey of benzyl 4-iodo-3-(3-methoxy-3-oxopropyl)-5-methyl-1H-pyrrole-2-carboxylate?
The InChIKey is AZAUKJUITRTCCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18INO4/c1-11-15(18)13(8-9-14(20)22-2)16(19-11)17(21)23-10-12-6-4-3-5-7-12/h3-7,19H,8-10H2,1-2H3.
What are the key properties of benzyl 4-iodo-3-(3-methoxy-3-oxopropyl)-5-methyl-1H-pyrrole-2-carboxylate?
benzyl 4-iodo-3-(3-methoxy-3-oxopropyl)-5-methyl-1H-pyrrole-2-carboxylate has a molecular weight of 427.24 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-iodo-3-(3-methoxy-3-oxopropyl)-5-methyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 10741130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).