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

C24H23FN2O2 — CID 69021036

IUPACethyl 4-cyano-5-ethyl-3-[4-[(2-fluorophenyl)methyl]phenyl]-1-methylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Cc3ccccc3F)cc2)c(C#N)c(CC)n1C
InChIInChI=1S/C24H23FN2O2/c1-4-21-19(15-26)22(23(27(21)3)24(28)29-5-2)17-12-10-16(11-13-17)14-18-8-6-7-9-20(18)25/h6-13H,4-5,14H2,1-3H3
InChIKeyLVUMNQPNRPDGES-UHFFFAOYSA-N
MW390.46 g/mol
LogP5.03
Rot. Bonds6

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

ethyl 4-cyano-5-ethyl-3-[4-[(2-fluorophenyl)methyl]phenyl]-1-methylpyrrole-2-carboxylate (PubChem CID 69021036) has the molecular formula C24H23FN2O2 and a molecular weight of 390.46 g/mol. Its IUPAC name is ethyl 4-cyano-5-ethyl-3-[4-[(2-fluorophenyl)methyl]phenyl]-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-cyano-5-ethyl-3-[4-[(2-fluorophenyl)methyl]phenyl]-1-methylpyrrole-2-carboxylate
PubChem CID69021036
Molecular FormulaC24H23FN2O2
Molecular Weight390.46 g/mol
Exact Mass390.17
IUPAC Nameethyl 4-cyano-5-ethyl-3-[4-[(2-fluorophenyl)methyl]phenyl]-1-methylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Cc3ccccc3F)cc2)c(C#N)c(CC)n1C
InChIInChI=1S/C24H23FN2O2/c1-4-21-19(15-26)22(23(27(21)3)24(28)29-5-2)17-12-10-16(11-13-17)14-18-8-6-7-9-20(18)25/h6-13H,4-5,14H2,1-3H3
InChIKeyLVUMNQPNRPDGES-UHFFFAOYSA-N
XLogP5.03
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.46
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-cyano-5-ethyl-3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-methylpyrrole-2-carboxylate
CID 69060318
ethane;ethyl 4-cyano-1,5-dimethyl-3-[4-[(2-methylphenyl)methyl]phenyl]pyrrole-2-carboxylate
CID 143040306
ethyl 3-(4-tert-butylphenyl)-4-cyano-5-ethyl-1-methylpyrrole-2-carboxylate
CID 70335363
ethyl 3-[4-[2-(benzenesulfonamido)ethyl]phenyl]-4-cyano-5-ethyl-1-methylpyrrole-2-carboxylate
CID 70335197
ethyl 4-cyano-5-ethyl-3-[4-(3-fluorophenoxy)phenyl]-1-methylpyrrole-2-carboxylate
CID 69020085
ethyl 4-cyano-5-ethyl-1-methyl-3-[4-(2-methyltetrazol-5-yl)phenyl]pyrrole-2-carboxylate
CID 70334718
ethyl 3-[4-(3-chlorobenzoyl)phenyl]-4-cyano-5-ethyl-1-methylpyrrole-2-carboxylate
CID 70334726
ethyl 4-cyano-5-ethyl-3-[4-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]-1-methylpyrrole-2-carboxylate
CID 69020309
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-1-methyl-3-[4-(3-nitro-2-pyridinyl)phenyl]pyrrole-2-carboxylate
CID 69021544
ethyl 5-acetyl-4-cyano-1-methyl-3-(4-phenylphenyl)pyrrole-2-carboxylate
CID 70334732

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-5-ethyl-3-[4-[(2-fluorophenyl)methyl]phenyl]-1-methylpyrrole-2-carboxylate?
The IUPAC name of ethyl 4-cyano-5-ethyl-3-[4-[(2-fluorophenyl)methyl]phenyl]-1-methylpyrrole-2-carboxylate (CID 69021036) is ethyl 4-cyano-5-ethyl-3-[4-[(2-fluorophenyl)methyl]phenyl]-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-cyano-5-ethyl-3-[4-[(2-fluorophenyl)methyl]phenyl]-1-methylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-cyano-5-ethyl-3-[4-[(2-fluorophenyl)methyl]phenyl]-1-methylpyrrole-2-carboxylate is CCOC(=O)c1c(-c2ccc(Cc3ccccc3F)cc2)c(C#N)c(CC)n1C.
What is the InChIKey of ethyl 4-cyano-5-ethyl-3-[4-[(2-fluorophenyl)methyl]phenyl]-1-methylpyrrole-2-carboxylate?
The InChIKey is LVUMNQPNRPDGES-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN2O2/c1-4-21-19(15-26)22(23(27(21)3)24(28)29-5-2)17-12-10-16(11-13-17)14-18-8-6-7-9-20(18)25/h6-13H,4-5,14H2,1-3H3.
What are the key properties of ethyl 4-cyano-5-ethyl-3-[4-[(2-fluorophenyl)methyl]phenyl]-1-methylpyrrole-2-carboxylate?
ethyl 4-cyano-5-ethyl-3-[4-[(2-fluorophenyl)methyl]phenyl]-1-methylpyrrole-2-carboxylate has a molecular weight of 390.46 g/mol, XLogP of 5.03, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyano-5-ethyl-3-[4-[(2-fluorophenyl)methyl]phenyl]-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 69021036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).