ethyl 1-butyl-5-phenyl-2-propylpyrrole-3-carboxylate

C20H27NO2 — CID 102196268

IUPACethyl 1-butyl-5-phenyl-2-propylpyrrole-3-carboxylate
SMILESCCCCn1c(-c2ccccc2)cc(C(=O)OCC)c1CCC
InChIInChI=1S/C20H27NO2/c1-4-7-14-21-18(11-5-2)17(20(22)23-6-3)15-19(21)16-12-9-8-10-13-16/h8-10,12-13,15H,4-7,11,14H2,1-3H3
InChIKeyYLGHWWPMDWWXBX-UHFFFAOYSA-N
MW313.44 g/mol
LogP5.08
Rot. Bonds8

About ethyl 1-butyl-5-phenyl-2-propylpyrrole-3-carboxylate

ethyl 1-butyl-5-phenyl-2-propylpyrrole-3-carboxylate (PubChem CID 102196268) has the molecular formula C20H27NO2 and a molecular weight of 313.44 g/mol. Its IUPAC name is ethyl 1-butyl-5-phenyl-2-propylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-butyl-5-phenyl-2-propylpyrrole-3-carboxylate
PubChem CID102196268
Molecular FormulaC20H27NO2
Molecular Weight313.44 g/mol
Exact Mass313.20
IUPAC Nameethyl 1-butyl-5-phenyl-2-propylpyrrole-3-carboxylate
SMILESCCCCn1c(-c2ccccc2)cc(C(=O)OCC)c1CCC
InChIInChI=1S/C20H27NO2/c1-4-7-14-21-18(11-5-2)17(20(22)23-6-3)15-19(21)16-12-9-8-10-13-16/h8-10,12-13,15H,4-7,11,14H2,1-3H3
InChIKeyYLGHWWPMDWWXBX-UHFFFAOYSA-N
XLogP5.08
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.44
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 1-(2,2-dimethoxyethyl)-2-methyl-5-phenylpyrrole-3-carboxylate
CID 132821654
ethyl 1-benzyl-5-phenyl-2-propan-2-ylpyrrole-3-carboxylate
CID 11198830
ethyl 1-butyl-2,4-dimethyl-5-phenylpyrrole-3-carboxylate
CID 102196273
ethyl 2-butyl-1-[(E)-(3-butyl-2-hydroxy-5-methylphenyl)methylideneamino]-5-phenylpyrrole-3-carboxylate
CID 142013889
ethyl 2-methyl-1-[4-[(4-methylcyclohexyl)amino]-4-oxobutyl]-5-phenylpyrrole-3-carboxylate
CID 20969594
3-(3-ethoxycarbonyl-2-methyl-5-phenylpyrrol-1-yl)benzenesulfonic acid
CID 10200089
1-butyl-2-methyl-4-(4-phenylphenyl)-5-propylpyrrole-3-carboxamide
CID 3744481
ethyl 1-(benzenesulfonyl)-2-fluoro-5-phenylpyrrole-3-carboxylate
CID 66924523
ethyl 1-methyl-4-oxo-2,6-diphenylpyridine-3-carboxylate
CID 14075368
1-(3-ethoxypropyl)-2-methyl-5-(4-phenylphenyl)pyrrole-3-carboxamide
CID 3752316
ethyl 1-[3-(butan-2-ylamino)-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate
CID 4620181
ethyl 5-methyl-2-phenylpyridine-3-carboxylate
CID 11849906

Frequently Asked Questions

What is the IUPAC name of ethyl 1-butyl-5-phenyl-2-propylpyrrole-3-carboxylate?
The IUPAC name of ethyl 1-butyl-5-phenyl-2-propylpyrrole-3-carboxylate (CID 102196268) is ethyl 1-butyl-5-phenyl-2-propylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-butyl-5-phenyl-2-propylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-butyl-5-phenyl-2-propylpyrrole-3-carboxylate is CCCCn1c(-c2ccccc2)cc(C(=O)OCC)c1CCC.
What is the InChIKey of ethyl 1-butyl-5-phenyl-2-propylpyrrole-3-carboxylate?
The InChIKey is YLGHWWPMDWWXBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO2/c1-4-7-14-21-18(11-5-2)17(20(22)23-6-3)15-19(21)16-12-9-8-10-13-16/h8-10,12-13,15H,4-7,11,14H2,1-3H3.
What are the key properties of ethyl 1-butyl-5-phenyl-2-propylpyrrole-3-carboxylate?
ethyl 1-butyl-5-phenyl-2-propylpyrrole-3-carboxylate has a molecular weight of 313.44 g/mol, XLogP of 5.08, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-butyl-5-phenyl-2-propylpyrrole-3-carboxylate is sourced from PubChem (CID 102196268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).