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

C18H23NO4 — CID 132821654

IUPACethyl 1-(2,2-dimethoxyethyl)-2-methyl-5-phenylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)n(CC(OC)OC)c1C
InChIInChI=1S/C18H23NO4/c1-5-23-18(20)15-11-16(14-9-7-6-8-10-14)19(13(15)2)12-17(21-3)22-4/h6-11,17H,5,12H2,1-4H3
InChIKeyBDUSORPPBGTVHU-UHFFFAOYSA-N
MW317.39 g/mol
LogP3.26
Rot. Bonds7

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

ethyl 1-(2,2-dimethoxyethyl)-2-methyl-5-phenylpyrrole-3-carboxylate (PubChem CID 132821654) has the molecular formula C18H23NO4 and a molecular weight of 317.39 g/mol. Its IUPAC name is ethyl 1-(2,2-dimethoxyethyl)-2-methyl-5-phenylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2,2-dimethoxyethyl)-2-methyl-5-phenylpyrrole-3-carboxylate
PubChem CID132821654
Molecular FormulaC18H23NO4
Molecular Weight317.39 g/mol
Exact Mass317.16
IUPAC Nameethyl 1-(2,2-dimethoxyethyl)-2-methyl-5-phenylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)n(CC(OC)OC)c1C
InChIInChI=1S/C18H23NO4/c1-5-23-18(20)15-11-16(14-9-7-6-8-10-14)19(13(15)2)12-17(21-3)22-4/h6-11,17H,5,12H2,1-4H3
InChIKeyBDUSORPPBGTVHU-UHFFFAOYSA-N
XLogP3.26
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-[3-(butan-2-ylamino)-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate
CID 4620181
methyl 1-(2,2-dimethoxyethyl)-2-(2-methoxy-2-oxoethyl)-5-phenylpyrrole-3-carboxylate
CID 132821656
ethyl 1-benzyl-5-phenyl-2-propan-2-ylpyrrole-3-carboxylate
CID 11198830
ethyl 1-[3-(4-methoxyanilino)-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate
CID 4620061
ethyl 1-[2-(4-fluoroanilino)-2-oxoethyl]-2-methyl-5-phenylpyrrole-3-carboxylate
CID 3397645
ethyl 1-[3-(3,5-dimethylpiperidin-1-yl)-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate
CID 3608249
ethyl 2-methyl-1-[4-[(4-methylcyclohexyl)amino]-4-oxobutyl]-5-phenylpyrrole-3-carboxylate
CID 20969594
ethyl 1-butyl-5-phenyl-2-propylpyrrole-3-carboxylate
CID 102196268
ethyl 1-(2,2-dimethoxyethyl)-2-oxo-6-pyridin-3-ylpyridine-3-carboxylate
CID 22405492
3-(3-ethoxycarbonyl-2-methyl-5-phenylpyrrol-1-yl)benzenesulfonic acid
CID 10200089
ethyl 5-(4-bromophenyl)-2-methyl-1-phenylpyrrole-3-carboxylate
CID 14339198
ethyl 2-methyl-1-(2-nitrosophenyl)-5-phenylpyrrole-3-carboxylate
CID 163830402

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2,2-dimethoxyethyl)-2-methyl-5-phenylpyrrole-3-carboxylate?
The IUPAC name of ethyl 1-(2,2-dimethoxyethyl)-2-methyl-5-phenylpyrrole-3-carboxylate (CID 132821654) is ethyl 1-(2,2-dimethoxyethyl)-2-methyl-5-phenylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-(2,2-dimethoxyethyl)-2-methyl-5-phenylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-(2,2-dimethoxyethyl)-2-methyl-5-phenylpyrrole-3-carboxylate is CCOC(=O)c1cc(-c2ccccc2)n(CC(OC)OC)c1C.
What is the InChIKey of ethyl 1-(2,2-dimethoxyethyl)-2-methyl-5-phenylpyrrole-3-carboxylate?
The InChIKey is BDUSORPPBGTVHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4/c1-5-23-18(20)15-11-16(14-9-7-6-8-10-14)19(13(15)2)12-17(21-3)22-4/h6-11,17H,5,12H2,1-4H3.
What are the key properties of ethyl 1-(2,2-dimethoxyethyl)-2-methyl-5-phenylpyrrole-3-carboxylate?
ethyl 1-(2,2-dimethoxyethyl)-2-methyl-5-phenylpyrrole-3-carboxylate has a molecular weight of 317.39 g/mol, XLogP of 3.26, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2,2-dimethoxyethyl)-2-methyl-5-phenylpyrrole-3-carboxylate is sourced from PubChem (CID 132821654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).