tert-butyl 4-[4-methyl-2,5-dioxo-3-[4-[2-oxo-8-propyl-4-(trifluoromethyl)chromen-7-yl]oxybutyl]imidazolidin-4-yl]benzoate

C32H35F3N2O7 — CID 89147675

IUPACtert-butyl 4-[4-methyl-2,5-dioxo-3-[4-[2-oxo-8-propyl-4-(trifluoromethyl)chromen-7-yl]oxybutyl]imidazolidin-4-yl]benzoate
SMILESCCCc1c(OCCCCN2C(=O)NC(=O)C2(C)c2ccc(C(=O)OC(C)(C)C)cc2)ccc2c(C(F)(F)F)cc(=O)oc12
InChIInChI=1S/C32H35F3N2O7/c1-6-9-22-24(15-14-21-23(32(33,34)35)18-25(38)43-26(21)22)42-17-8-7-16-37-29(41)36-28(40)31(37,5)20-12-10-19(11-13-20)27(39)44-30(2,3)4/h10-15,18H,6-9,16-17H2,1-5H3,(H,36,40,41)
InChIKeyRSTPCBRKOJQKPH-UHFFFAOYSA-N
MW616.63 g/mol
LogP6.35
Rot. Bonds10

About tert-butyl 4-[4-methyl-2,5-dioxo-3-[4-[2-oxo-8-propyl-4-(trifluoromethyl)chromen-7-yl]oxybutyl]imidazolidin-4-yl]benzoate

tert-butyl 4-[4-methyl-2,5-dioxo-3-[4-[2-oxo-8-propyl-4-(trifluoromethyl)chromen-7-yl]oxybutyl]imidazolidin-4-yl]benzoate (PubChem CID 89147675) has the molecular formula C32H35F3N2O7 and a molecular weight of 616.63 g/mol. Its IUPAC name is tert-butyl 4-[4-methyl-2,5-dioxo-3-[4-[2-oxo-8-propyl-4-(trifluoromethyl)chromen-7-yl]oxybutyl]imidazolidin-4-yl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[4-methyl-2,5-dioxo-3-[4-[2-oxo-8-propyl-4-(trifluoromethyl)chromen-7-yl]oxybutyl]imidazolidin-4-yl]benzoate
PubChem CID89147675
Molecular FormulaC32H35F3N2O7
Molecular Weight616.63 g/mol
Exact Mass616.24
IUPAC Nametert-butyl 4-[4-methyl-2,5-dioxo-3-[4-[2-oxo-8-propyl-4-(trifluoromethyl)chromen-7-yl]oxybutyl]imidazolidin-4-yl]benzoate
SMILESCCCc1c(OCCCCN2C(=O)NC(=O)C2(C)c2ccc(C(=O)OC(C)(C)C)cc2)ccc2c(C(F)(F)F)cc(=O)oc12
InChIInChI=1S/C32H35F3N2O7/c1-6-9-22-24(15-14-21-23(32(33,34)35)18-25(38)43-26(21)22)42-17-8-7-16-37-29(41)36-28(40)31(37,5)20-12-10-19(11-13-20)27(39)44-30(2,3)4/h10-15,18H,6-9,16-17H2,1-5H3,(H,36,40,41)
InChIKeyRSTPCBRKOJQKPH-UHFFFAOYSA-N
XLogP6.35
TPSA115.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.63
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-methyl-2,5-dioxo-3-[4-[2-oxo-8-propyl-4-(trifluoromethyl)chromen-7-yl]oxybutyl]imidazolidin-4-yl]benzoate?
The IUPAC name of tert-butyl 4-[4-methyl-2,5-dioxo-3-[4-[2-oxo-8-propyl-4-(trifluoromethyl)chromen-7-yl]oxybutyl]imidazolidin-4-yl]benzoate (CID 89147675) is tert-butyl 4-[4-methyl-2,5-dioxo-3-[4-[2-oxo-8-propyl-4-(trifluoromethyl)chromen-7-yl]oxybutyl]imidazolidin-4-yl]benzoate.
What is the SMILES notation for tert-butyl 4-[4-methyl-2,5-dioxo-3-[4-[2-oxo-8-propyl-4-(trifluoromethyl)chromen-7-yl]oxybutyl]imidazolidin-4-yl]benzoate?
The canonical SMILES for tert-butyl 4-[4-methyl-2,5-dioxo-3-[4-[2-oxo-8-propyl-4-(trifluoromethyl)chromen-7-yl]oxybutyl]imidazolidin-4-yl]benzoate is CCCc1c(OCCCCN2C(=O)NC(=O)C2(C)c2ccc(C(=O)OC(C)(C)C)cc2)ccc2c(C(F)(F)F)cc(=O)oc12.
What is the InChIKey of tert-butyl 4-[4-methyl-2,5-dioxo-3-[4-[2-oxo-8-propyl-4-(trifluoromethyl)chromen-7-yl]oxybutyl]imidazolidin-4-yl]benzoate?
The InChIKey is RSTPCBRKOJQKPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F3N2O7/c1-6-9-22-24(15-14-21-23(32(33,34)35)18-25(38)43-26(21)22)42-17-8-7-16-37-29(41)36-28(40)31(37,5)20-12-10-19(11-13-20)27(39)44-30(2,3)4/h10-15,18H,6-9,16-17H2,1-5H3,(H,36,40,41).
What are the key properties of tert-butyl 4-[4-methyl-2,5-dioxo-3-[4-[2-oxo-8-propyl-4-(trifluoromethyl)chromen-7-yl]oxybutyl]imidazolidin-4-yl]benzoate?
tert-butyl 4-[4-methyl-2,5-dioxo-3-[4-[2-oxo-8-propyl-4-(trifluoromethyl)chromen-7-yl]oxybutyl]imidazolidin-4-yl]benzoate has a molecular weight of 616.63 g/mol, XLogP of 6.35, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-methyl-2,5-dioxo-3-[4-[2-oxo-8-propyl-4-(trifluoromethyl)chromen-7-yl]oxybutyl]imidazolidin-4-yl]benzoate is sourced from PubChem (CID 89147675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).