methyl 4-[[2-butyl-5-[[2,5-dioxo-1-(4,4,4-trifluorobutyl)imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate

C24H27F3N4O4 — CID 54527915

IUPACmethyl 4-[[2-butyl-5-[[2,5-dioxo-1-(4,4,4-trifluorobutyl)imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate
SMILESCCCCc1ncc(C=C2NC(=O)N(CCCC(F)(F)F)C2=O)n1Cc1ccc(C(=O)OC)cc1
InChIInChI=1S/C24H27F3N4O4/c1-3-4-6-20-28-14-18(31(20)15-16-7-9-17(10-8-16)22(33)35-2)13-19-21(32)30(23(34)29-19)12-5-11-24(25,26)27/h7-10,13-14H,3-6,11-12,15H2,1-2H3,(H,29,34)
InChIKeyYUKFFBIQDSIVRI-UHFFFAOYSA-N
MW492.50 g/mol
LogP4.30
Rot. Bonds10

About methyl 4-[[2-butyl-5-[[2,5-dioxo-1-(4,4,4-trifluorobutyl)imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate

methyl 4-[[2-butyl-5-[[2,5-dioxo-1-(4,4,4-trifluorobutyl)imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate (PubChem CID 54527915) has the molecular formula C24H27F3N4O4 and a molecular weight of 492.50 g/mol. Its IUPAC name is methyl 4-[[2-butyl-5-[[2,5-dioxo-1-(4,4,4-trifluorobutyl)imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-butyl-5-[[2,5-dioxo-1-(4,4,4-trifluorobutyl)imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate
PubChem CID54527915
Molecular FormulaC24H27F3N4O4
Molecular Weight492.50 g/mol
Exact Mass492.20
IUPAC Namemethyl 4-[[2-butyl-5-[[2,5-dioxo-1-(4,4,4-trifluorobutyl)imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate
SMILESCCCCc1ncc(C=C2NC(=O)N(CCCC(F)(F)F)C2=O)n1Cc1ccc(C(=O)OC)cc1
InChIInChI=1S/C24H27F3N4O4/c1-3-4-6-20-28-14-18(31(20)15-16-7-9-17(10-8-16)22(33)35-2)13-19-21(32)30(23(34)29-19)12-5-11-24(25,26)27/h7-10,13-14H,3-6,11-12,15H2,1-2H3,(H,29,34)
InChIKeyYUKFFBIQDSIVRI-UHFFFAOYSA-N
XLogP4.30
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.50
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-butyl-5-[[2,5-dioxo-1-(4,4,4-trifluorobutyl)imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[2-butyl-5-[[2,5-dioxo-1-(4,4,4-trifluorobutyl)imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate (CID 54527915) is methyl 4-[[2-butyl-5-[[2,5-dioxo-1-(4,4,4-trifluorobutyl)imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[2-butyl-5-[[2,5-dioxo-1-(4,4,4-trifluorobutyl)imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[2-butyl-5-[[2,5-dioxo-1-(4,4,4-trifluorobutyl)imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate is CCCCc1ncc(C=C2NC(=O)N(CCCC(F)(F)F)C2=O)n1Cc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[[2-butyl-5-[[2,5-dioxo-1-(4,4,4-trifluorobutyl)imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate?
The InChIKey is YUKFFBIQDSIVRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N4O4/c1-3-4-6-20-28-14-18(31(20)15-16-7-9-17(10-8-16)22(33)35-2)13-19-21(32)30(23(34)29-19)12-5-11-24(25,26)27/h7-10,13-14H,3-6,11-12,15H2,1-2H3,(H,29,34).
What are the key properties of methyl 4-[[2-butyl-5-[[2,5-dioxo-1-(4,4,4-trifluorobutyl)imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate?
methyl 4-[[2-butyl-5-[[2,5-dioxo-1-(4,4,4-trifluorobutyl)imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate has a molecular weight of 492.50 g/mol, XLogP of 4.30, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-butyl-5-[[2,5-dioxo-1-(4,4,4-trifluorobutyl)imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate is sourced from PubChem (CID 54527915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).