ethyl 5-[(2S)-2-(4-cyanophenoxy)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C19H20N2O4 — CID 7503357

IUPACethyl 5-[(2S)-2-(4-cyanophenoxy)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)Oc2ccc(C#N)cc2)c1C
InChIInChI=1S/C19H20N2O4/c1-5-24-19(23)16-11(2)17(21-12(16)3)18(22)13(4)25-15-8-6-14(10-20)7-9-15/h6-9,13,21H,5H2,1-4H3/t13-/m0/s1
InChIKeyLZCMMQIOBWGGAH-ZDUSSCGKSA-N
MW340.38 g/mol
LogP3.33
Rot. Bonds6

About ethyl 5-[(2S)-2-(4-cyanophenoxy)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

ethyl 5-[(2S)-2-(4-cyanophenoxy)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 7503357) has the molecular formula C19H20N2O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is ethyl 5-[(2S)-2-(4-cyanophenoxy)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2S)-2-(4-cyanophenoxy)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID7503357
Molecular FormulaC19H20N2O4
Molecular Weight340.38 g/mol
Exact Mass340.14
IUPAC Nameethyl 5-[(2S)-2-(4-cyanophenoxy)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)Oc2ccc(C#N)cc2)c1C
InChIInChI=1S/C19H20N2O4/c1-5-24-19(23)16-11(2)17(21-12(16)3)18(22)13(4)25-15-8-6-14(10-20)7-9-15/h6-9,13,21H,5H2,1-4H3/t13-/m0/s1
InChIKeyLZCMMQIOBWGGAH-ZDUSSCGKSA-N
XLogP3.33
TPSA92.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-[2-(4-cyanophenoxy)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 16540676
ethyl 5-[(2S)-2-(4-ethoxybenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8580786
ethyl 5-[(2S)-2-(2-chlorophenoxy)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7816032
ethyl 5-[(2S)-2-(4-methoxybenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7861994
ethyl 5-[(2S)-2-(4-butoxybenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7844831
ethyl 5-[(2R)-2-(2,5-dichlorophenoxy)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7185298
ethyl 5-[(2S)-2-(2-ethoxyacetyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8709508
ethyl 5-[(2S)-2-(4-aminobenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7781166
ethyl 2,4-dimethyl-5-[2-(3-methylfuran-2-carbonyl)oxypropanoyl]-1H-pyrrole-3-carboxylate
CID 18099065
ethyl 2,4-dimethyl-5-[(2S)-2-(5-methylthiophene-2-carbonyl)oxypropanoyl]-1H-pyrrole-3-carboxylate
CID 7837938
2-O-[4-(4-cyanophenyl)phenyl] 4-O-(2-methoxyethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 55752792
ethyl 5-[(2R)-2-(4-formylbenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7669706

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2S)-2-(4-cyanophenoxy)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[(2S)-2-(4-cyanophenoxy)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 7503357) is ethyl 5-[(2S)-2-(4-cyanophenoxy)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[(2S)-2-(4-cyanophenoxy)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[(2S)-2-(4-cyanophenoxy)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)Oc2ccc(C#N)cc2)c1C.
What is the InChIKey of ethyl 5-[(2S)-2-(4-cyanophenoxy)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is LZCMMQIOBWGGAH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H20N2O4/c1-5-24-19(23)16-11(2)17(21-12(16)3)18(22)13(4)25-15-8-6-14(10-20)7-9-15/h6-9,13,21H,5H2,1-4H3/t13-/m0/s1.
What are the key properties of ethyl 5-[(2S)-2-(4-cyanophenoxy)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[(2S)-2-(4-cyanophenoxy)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 340.38 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2S)-2-(4-cyanophenoxy)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 7503357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).