ethyl 4-cyano-3-(4-hydroxyphenyl)-1,5-dimethylpyrrole-2-carboxylate

C16H16N2O3 — CID 69019512

IUPACethyl 4-cyano-3-(4-hydroxyphenyl)-1,5-dimethylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(O)cc2)c(C#N)c(C)n1C
InChIInChI=1S/C16H16N2O3/c1-4-21-16(20)15-14(11-5-7-12(19)8-6-11)13(9-17)10(2)18(15)3/h5-8,19H,4H2,1-3H3
InChIKeyHMVSNPJRGZIIKW-UHFFFAOYSA-N
MW284.32 g/mol
LogP2.75
Rot. Bonds3

About ethyl 4-cyano-3-(4-hydroxyphenyl)-1,5-dimethylpyrrole-2-carboxylate

ethyl 4-cyano-3-(4-hydroxyphenyl)-1,5-dimethylpyrrole-2-carboxylate (PubChem CID 69019512) has the molecular formula C16H16N2O3 and a molecular weight of 284.32 g/mol. Its IUPAC name is ethyl 4-cyano-3-(4-hydroxyphenyl)-1,5-dimethylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-cyano-3-(4-hydroxyphenyl)-1,5-dimethylpyrrole-2-carboxylate
PubChem CID69019512
Molecular FormulaC16H16N2O3
Molecular Weight284.32 g/mol
Exact Mass284.12
IUPAC Nameethyl 4-cyano-3-(4-hydroxyphenyl)-1,5-dimethylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(O)cc2)c(C#N)c(C)n1C
InChIInChI=1S/C16H16N2O3/c1-4-21-16(20)15-14(11-5-7-12(19)8-6-11)13(9-17)10(2)18(15)3/h5-8,19H,4H2,1-3H3
InChIKeyHMVSNPJRGZIIKW-UHFFFAOYSA-N
XLogP2.75
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-cyano-3-(4-hydroxyphenyl)-1,5-dimethylpyrrole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-cyano-1,5-dimethyl-3-[4-[4-(methylamino)phenyl]phenyl]pyrrole-2-carboxylate
CID 143040571
ethyl 4-cyano-1,5-dimethyl-3-[4-(trifluoromethylsulfonyloxy)phenyl]pyrrole-2-carboxylate
CID 86611445
ethane;ethyl 4-cyano-1,5-dimethyl-3-[4-[(2-methylphenyl)methyl]phenyl]pyrrole-2-carboxylate
CID 143040306
ethyl 3-[4-(3-amino-2-pyridinyl)phenyl]-4-cyano-1,5-dimethylpyrrole-2-carboxylate
CID 143040378
ethyl 3-(4-tert-butylphenyl)-4-cyano-1-methyl-5-methylsulfanylpyrrole-2-carboxylate
CID 70335181
ethyl 5-acetyl-4-cyano-1-methyl-3-(4-phenylphenyl)pyrrole-2-carboxylate
CID 70334732
ethyl 3-(4-tert-butylphenyl)-4-cyano-5-ethyl-1-methylpyrrole-2-carboxylate
CID 70335363
ethyl 5-bromo-4-cyano-1-methyl-3-(4-phenylmethoxyphenyl)pyrrole-2-carboxylate
CID 69020505
ethyl 4-cyano-5-ethyl-1-methyl-3-[4-(2-methyltetrazol-5-yl)phenyl]pyrrole-2-carboxylate
CID 70334718
ethyl 4-cyano-3-[4-(2-cyanophenyl)phenyl]-1-methyl-5-phenylsulfanylpyrrole-2-carboxylate
CID 69020941
ethyl 4-cyano-5-ethyl-3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-methylpyrrole-2-carboxylate
CID 69060318
3-[4-(4-chlorophenyl)phenyl]-4-cyano-1,5-dimethylpyrrole-2-carboxylic acid
CID 143040639

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-3-(4-hydroxyphenyl)-1,5-dimethylpyrrole-2-carboxylate?
The IUPAC name of ethyl 4-cyano-3-(4-hydroxyphenyl)-1,5-dimethylpyrrole-2-carboxylate (CID 69019512) is ethyl 4-cyano-3-(4-hydroxyphenyl)-1,5-dimethylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-cyano-3-(4-hydroxyphenyl)-1,5-dimethylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-cyano-3-(4-hydroxyphenyl)-1,5-dimethylpyrrole-2-carboxylate is CCOC(=O)c1c(-c2ccc(O)cc2)c(C#N)c(C)n1C.
What is the InChIKey of ethyl 4-cyano-3-(4-hydroxyphenyl)-1,5-dimethylpyrrole-2-carboxylate?
The InChIKey is HMVSNPJRGZIIKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3/c1-4-21-16(20)15-14(11-5-7-12(19)8-6-11)13(9-17)10(2)18(15)3/h5-8,19H,4H2,1-3H3.
What are the key properties of ethyl 4-cyano-3-(4-hydroxyphenyl)-1,5-dimethylpyrrole-2-carboxylate?
ethyl 4-cyano-3-(4-hydroxyphenyl)-1,5-dimethylpyrrole-2-carboxylate has a molecular weight of 284.32 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyano-3-(4-hydroxyphenyl)-1,5-dimethylpyrrole-2-carboxylate is sourced from PubChem (CID 69019512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).