ethyl 4-cyano-5-ethyl-3-[4-(3-fluorophenoxy)phenyl]-1-methylpyrrole-2-carboxylate

C23H21FN2O3 — CID 69020085

IUPACethyl 4-cyano-5-ethyl-3-[4-(3-fluorophenoxy)phenyl]-1-methylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Oc3cccc(F)c3)cc2)c(C#N)c(CC)n1C
InChIInChI=1S/C23H21FN2O3/c1-4-20-19(14-25)21(22(26(20)3)23(27)28-5-2)15-9-11-17(12-10-15)29-18-8-6-7-16(24)13-18/h6-13H,4-5H2,1-3H3
InChIKeyHDKQHYNISJCCFQ-UHFFFAOYSA-N
MW392.43 g/mol
LogP5.23
Rot. Bonds6

About ethyl 4-cyano-5-ethyl-3-[4-(3-fluorophenoxy)phenyl]-1-methylpyrrole-2-carboxylate

ethyl 4-cyano-5-ethyl-3-[4-(3-fluorophenoxy)phenyl]-1-methylpyrrole-2-carboxylate (PubChem CID 69020085) has the molecular formula C23H21FN2O3 and a molecular weight of 392.43 g/mol. Its IUPAC name is ethyl 4-cyano-5-ethyl-3-[4-(3-fluorophenoxy)phenyl]-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-cyano-5-ethyl-3-[4-(3-fluorophenoxy)phenyl]-1-methylpyrrole-2-carboxylate
PubChem CID69020085
Molecular FormulaC23H21FN2O3
Molecular Weight392.43 g/mol
Exact Mass392.15
IUPAC Nameethyl 4-cyano-5-ethyl-3-[4-(3-fluorophenoxy)phenyl]-1-methylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Oc3cccc(F)c3)cc2)c(C#N)c(CC)n1C
InChIInChI=1S/C23H21FN2O3/c1-4-20-19(14-25)21(22(26(20)3)23(27)28-5-2)15-9-11-17(12-10-15)29-18-8-6-7-16(24)13-18/h6-13H,4-5H2,1-3H3
InChIKeyHDKQHYNISJCCFQ-UHFFFAOYSA-N
XLogP5.23
TPSA64.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.43
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-cyano-3-[4-(3-fluorophenoxy)phenyl]-1-methylpyrrole-2-carboxylate
CID 69055679
4-cyano-5-ethyl-3-[4-(4-fluorophenoxy)phenyl]-1-methylpyrrole-2-carboxylic acid
CID 70334420
ethyl 4-cyano-5-ethyl-3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-methylpyrrole-2-carboxylate
CID 69060318
4-cyano-5-ethyl-1-methyl-3-(4-phenoxyphenyl)pyrrole-2-carboxylic acid
CID 70334453
ethyl 3-(4-tert-butylphenyl)-4-cyano-5-ethyl-1-methylpyrrole-2-carboxylate
CID 70335363
ethyl 4-cyano-5-ethyl-3-[4-[(2-fluorophenyl)methyl]phenyl]-1-methylpyrrole-2-carboxylate
CID 69021036
ethyl 3-[4-(3-chlorobenzoyl)phenyl]-4-cyano-5-ethyl-1-methylpyrrole-2-carboxylate
CID 70334726
ethyl 4-cyano-5-ethyl-1-methyl-3-[4-(2-methyltetrazol-5-yl)phenyl]pyrrole-2-carboxylate
CID 70334718
ethyl 4-cyano-5-ethyl-1-methyl-3-[4-[2-(sulfonylamino)ethoxy]phenyl]pyrrole-2-carboxylate
CID 87660361
4-cyano-5-ethyl-3-[4-(2-fluorophenoxy)phenyl]-1-methylpyrrole-2-carboxylic acid
CID 70334769
ethyl 4-cyano-3-[4-(3-methoxycarbonylphenyl)phenyl]-1-methyl-5-propylpyrrole-2-carboxylate
CID 143040422
ethyl 4-cyano-5-ethyl-3-[4-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]-1-methylpyrrole-2-carboxylate
CID 69020309

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-5-ethyl-3-[4-(3-fluorophenoxy)phenyl]-1-methylpyrrole-2-carboxylate?
The IUPAC name of ethyl 4-cyano-5-ethyl-3-[4-(3-fluorophenoxy)phenyl]-1-methylpyrrole-2-carboxylate (CID 69020085) is ethyl 4-cyano-5-ethyl-3-[4-(3-fluorophenoxy)phenyl]-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-cyano-5-ethyl-3-[4-(3-fluorophenoxy)phenyl]-1-methylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-cyano-5-ethyl-3-[4-(3-fluorophenoxy)phenyl]-1-methylpyrrole-2-carboxylate is CCOC(=O)c1c(-c2ccc(Oc3cccc(F)c3)cc2)c(C#N)c(CC)n1C.
What is the InChIKey of ethyl 4-cyano-5-ethyl-3-[4-(3-fluorophenoxy)phenyl]-1-methylpyrrole-2-carboxylate?
The InChIKey is HDKQHYNISJCCFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN2O3/c1-4-20-19(14-25)21(22(26(20)3)23(27)28-5-2)15-9-11-17(12-10-15)29-18-8-6-7-16(24)13-18/h6-13H,4-5H2,1-3H3.
What are the key properties of ethyl 4-cyano-5-ethyl-3-[4-(3-fluorophenoxy)phenyl]-1-methylpyrrole-2-carboxylate?
ethyl 4-cyano-5-ethyl-3-[4-(3-fluorophenoxy)phenyl]-1-methylpyrrole-2-carboxylate has a molecular weight of 392.43 g/mol, XLogP of 5.23, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyano-5-ethyl-3-[4-(3-fluorophenoxy)phenyl]-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 69020085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).