butyl 2-[2,4-bis(4-chlorophenyl)-3-cyano-5-(trifluoromethyl)pyrrol-1-yl]acetate

C24H19Cl2F3N2O2 — CID 67748480

IUPACbutyl 2-[2,4-bis(4-chlorophenyl)-3-cyano-5-(trifluoromethyl)pyrrol-1-yl]acetate
SMILESCCCCOC(=O)Cn1c(-c2ccc(Cl)cc2)c(C#N)c(-c2ccc(Cl)cc2)c1C(F)(F)F
InChIInChI=1S/C24H19Cl2F3N2O2/c1-2-3-12-33-20(32)14-31-22(16-6-10-18(26)11-7-16)19(13-30)21(23(31)24(27,28)29)15-4-8-17(25)9-5-15/h4-11H,2-3,12,14H2,1H3
InChIKeyIMYPZBSRKXDBLS-UHFFFAOYSA-N
MW495.33 g/mol
LogP7.36
Rot. Bonds7

About butyl 2-[2,4-bis(4-chlorophenyl)-3-cyano-5-(trifluoromethyl)pyrrol-1-yl]acetate

butyl 2-[2,4-bis(4-chlorophenyl)-3-cyano-5-(trifluoromethyl)pyrrol-1-yl]acetate (PubChem CID 67748480) has the molecular formula C24H19Cl2F3N2O2 and a molecular weight of 495.33 g/mol. Its IUPAC name is butyl 2-[2,4-bis(4-chlorophenyl)-3-cyano-5-(trifluoromethyl)pyrrol-1-yl]acetate.

Molecular Properties

Compound Namebutyl 2-[2,4-bis(4-chlorophenyl)-3-cyano-5-(trifluoromethyl)pyrrol-1-yl]acetate
PubChem CID67748480
Molecular FormulaC24H19Cl2F3N2O2
Molecular Weight495.33 g/mol
Exact Mass494.08
IUPAC Namebutyl 2-[2,4-bis(4-chlorophenyl)-3-cyano-5-(trifluoromethyl)pyrrol-1-yl]acetate
SMILESCCCCOC(=O)Cn1c(-c2ccc(Cl)cc2)c(C#N)c(-c2ccc(Cl)cc2)c1C(F)(F)F
InChIInChI=1S/C24H19Cl2F3N2O2/c1-2-3-12-33-20(32)14-31-22(16-6-10-18(26)11-7-16)19(13-30)21(23(31)24(27,28)29)15-4-8-17(25)9-5-15/h4-11H,2-3,12,14H2,1H3
InChIKeyIMYPZBSRKXDBLS-UHFFFAOYSA-N
XLogP7.36
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.33
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 2-[2,4-bis(4-chlorophenyl)-3-cyano-5-(trifluoromethyl)pyrrol-1-yl]acetate?
The IUPAC name of butyl 2-[2,4-bis(4-chlorophenyl)-3-cyano-5-(trifluoromethyl)pyrrol-1-yl]acetate (CID 67748480) is butyl 2-[2,4-bis(4-chlorophenyl)-3-cyano-5-(trifluoromethyl)pyrrol-1-yl]acetate.
What is the SMILES notation for butyl 2-[2,4-bis(4-chlorophenyl)-3-cyano-5-(trifluoromethyl)pyrrol-1-yl]acetate?
The canonical SMILES for butyl 2-[2,4-bis(4-chlorophenyl)-3-cyano-5-(trifluoromethyl)pyrrol-1-yl]acetate is CCCCOC(=O)Cn1c(-c2ccc(Cl)cc2)c(C#N)c(-c2ccc(Cl)cc2)c1C(F)(F)F.
What is the InChIKey of butyl 2-[2,4-bis(4-chlorophenyl)-3-cyano-5-(trifluoromethyl)pyrrol-1-yl]acetate?
The InChIKey is IMYPZBSRKXDBLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Cl2F3N2O2/c1-2-3-12-33-20(32)14-31-22(16-6-10-18(26)11-7-16)19(13-30)21(23(31)24(27,28)29)15-4-8-17(25)9-5-15/h4-11H,2-3,12,14H2,1H3.
What are the key properties of butyl 2-[2,4-bis(4-chlorophenyl)-3-cyano-5-(trifluoromethyl)pyrrol-1-yl]acetate?
butyl 2-[2,4-bis(4-chlorophenyl)-3-cyano-5-(trifluoromethyl)pyrrol-1-yl]acetate has a molecular weight of 495.33 g/mol, XLogP of 7.36, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[2,4-bis(4-chlorophenyl)-3-cyano-5-(trifluoromethyl)pyrrol-1-yl]acetate is sourced from PubChem (CID 67748480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).