methyl 1-(2,2-dimethoxyethyl)-2-(2-methoxy-2-oxoethyl)-5-phenylpyrrole-3-carboxylate

C19H23NO6 — CID 132821656

IUPACmethyl 1-(2,2-dimethoxyethyl)-2-(2-methoxy-2-oxoethyl)-5-phenylpyrrole-3-carboxylate
SMILESCOC(=O)Cc1c(C(=O)OC)cc(-c2ccccc2)n1CC(OC)OC
InChIInChI=1S/C19H23NO6/c1-23-17(21)11-16-14(19(22)26-4)10-15(13-8-6-5-7-9-13)20(16)12-18(24-2)25-3/h5-10,18H,11-12H2,1-4H3
InChIKeyYSXBLDNUPBZPHI-UHFFFAOYSA-N
MW361.39 g/mol
LogP2.28
Rot. Bonds8

About methyl 1-(2,2-dimethoxyethyl)-2-(2-methoxy-2-oxoethyl)-5-phenylpyrrole-3-carboxylate

methyl 1-(2,2-dimethoxyethyl)-2-(2-methoxy-2-oxoethyl)-5-phenylpyrrole-3-carboxylate (PubChem CID 132821656) has the molecular formula C19H23NO6 and a molecular weight of 361.39 g/mol. Its IUPAC name is methyl 1-(2,2-dimethoxyethyl)-2-(2-methoxy-2-oxoethyl)-5-phenylpyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2,2-dimethoxyethyl)-2-(2-methoxy-2-oxoethyl)-5-phenylpyrrole-3-carboxylate
PubChem CID132821656
Molecular FormulaC19H23NO6
Molecular Weight361.39 g/mol
Exact Mass361.15
IUPAC Namemethyl 1-(2,2-dimethoxyethyl)-2-(2-methoxy-2-oxoethyl)-5-phenylpyrrole-3-carboxylate
SMILESCOC(=O)Cc1c(C(=O)OC)cc(-c2ccccc2)n1CC(OC)OC
InChIInChI=1S/C19H23NO6/c1-23-17(21)11-16-14(19(22)26-4)10-15(13-8-6-5-7-9-13)20(16)12-18(24-2)25-3/h5-10,18H,11-12H2,1-4H3
InChIKeyYSXBLDNUPBZPHI-UHFFFAOYSA-N
XLogP2.28
TPSA75.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(2,2-dimethoxyethyl)-2-oxo-6-phenylpyridine-3-carboxylic acid
CID 19695842
methyl 2-carbamoyl-1-[6-(hydroxyamino)-6-oxohexyl]-5-phenylpyrrole-3-carboxylate
CID 140530525
methyl 1-(2,2-dimethoxyethyl)-6-oxo-2-pyridin-3-ylpyrimidine-5-carboxylate
CID 10381261
methyl 3-phenylpyrrolo[2,1-a]isoquinoline-1-carboxylate
CID 102287158
ethyl 1-butyl-5-phenyl-2-propylpyrrole-3-carboxylate
CID 102196268
methyl 2,5-dihydroxy-4-phenylbenzoate
CID 166444407
methyl 1-(4-fluorophenyl)-2-methyl-5-phenylpyrrole-3-carboxylate
CID 102252856
methyl 1-benzyl-2-(4-methoxyphenyl)-5-(4-methylphenyl)pyrrole-3-carboxylate
CID 101437272
methyl 3-(2,2-dimethoxyethyl)-2-ethylbenzimidazole-4-carboxylate
CID 89077541
methyl 4-amino-2-(2-methoxy-2-oxoethyl)benzoate
CID 12616213
methyl 2-(2-hydroxy-5-phenylphenyl)acetate
CID 174533369
methyl 2-[2-(4-hydroxyphenyl)-5-phenylpyrrol-1-yl]acetate
CID 57423685

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2,2-dimethoxyethyl)-2-(2-methoxy-2-oxoethyl)-5-phenylpyrrole-3-carboxylate?
The IUPAC name of methyl 1-(2,2-dimethoxyethyl)-2-(2-methoxy-2-oxoethyl)-5-phenylpyrrole-3-carboxylate (CID 132821656) is methyl 1-(2,2-dimethoxyethyl)-2-(2-methoxy-2-oxoethyl)-5-phenylpyrrole-3-carboxylate.
What is the SMILES notation for methyl 1-(2,2-dimethoxyethyl)-2-(2-methoxy-2-oxoethyl)-5-phenylpyrrole-3-carboxylate?
The canonical SMILES for methyl 1-(2,2-dimethoxyethyl)-2-(2-methoxy-2-oxoethyl)-5-phenylpyrrole-3-carboxylate is COC(=O)Cc1c(C(=O)OC)cc(-c2ccccc2)n1CC(OC)OC.
What is the InChIKey of methyl 1-(2,2-dimethoxyethyl)-2-(2-methoxy-2-oxoethyl)-5-phenylpyrrole-3-carboxylate?
The InChIKey is YSXBLDNUPBZPHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO6/c1-23-17(21)11-16-14(19(22)26-4)10-15(13-8-6-5-7-9-13)20(16)12-18(24-2)25-3/h5-10,18H,11-12H2,1-4H3.
What are the key properties of methyl 1-(2,2-dimethoxyethyl)-2-(2-methoxy-2-oxoethyl)-5-phenylpyrrole-3-carboxylate?
methyl 1-(2,2-dimethoxyethyl)-2-(2-methoxy-2-oxoethyl)-5-phenylpyrrole-3-carboxylate has a molecular weight of 361.39 g/mol, XLogP of 2.28, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2,2-dimethoxyethyl)-2-(2-methoxy-2-oxoethyl)-5-phenylpyrrole-3-carboxylate is sourced from PubChem (CID 132821656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).