3-[2,5-dioxo-4-phenyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]imidazolidin-4-yl]propanoic acid

C26H26F3N3O6 — CID 10098578

IUPAC3-[2,5-dioxo-4-phenyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]imidazolidin-4-yl]propanoic acid
SMILESCCCc1c(OCCCN2C(=O)NC(CCC(=O)O)(c3ccccc3)C2=O)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C26H26F3N3O6/c1-2-7-17-19(11-10-18-21(17)38-31-22(18)26(27,28)29)37-15-6-14-32-23(35)25(30-24(32)36,13-12-20(33)34)16-8-4-3-5-9-16/h3-5,8-11H,2,6-7,12-15H2,1H3,(H,30,36)(H,33,34)
InChIKeyFDDKBYWDHOWVNH-UHFFFAOYSA-N
MW533.50 g/mol
LogP4.88
Rot. Bonds11

About 3-[2,5-dioxo-4-phenyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]imidazolidin-4-yl]propanoic acid

3-[2,5-dioxo-4-phenyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]imidazolidin-4-yl]propanoic acid (PubChem CID 10098578) has the molecular formula C26H26F3N3O6 and a molecular weight of 533.50 g/mol. Its IUPAC name is 3-[2,5-dioxo-4-phenyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]imidazolidin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[2,5-dioxo-4-phenyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]imidazolidin-4-yl]propanoic acid
PubChem CID10098578
Molecular FormulaC26H26F3N3O6
Molecular Weight533.50 g/mol
Exact Mass533.18
IUPAC Name3-[2,5-dioxo-4-phenyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]imidazolidin-4-yl]propanoic acid
SMILESCCCc1c(OCCCN2C(=O)NC(CCC(=O)O)(c3ccccc3)C2=O)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C26H26F3N3O6/c1-2-7-17-19(11-10-18-21(17)38-31-22(18)26(27,28)29)37-15-6-14-32-23(35)25(30-24(32)36,13-12-20(33)34)16-8-4-3-5-9-16/h3-5,8-11H,2,6-7,12-15H2,1H3,(H,30,36)(H,33,34)
InChIKeyFDDKBYWDHOWVNH-UHFFFAOYSA-N
XLogP4.88
TPSA121.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.50
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2,5-dioxo-4-phenyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]imidazolidin-4-yl]propanoic acid?
The IUPAC name of 3-[2,5-dioxo-4-phenyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]imidazolidin-4-yl]propanoic acid (CID 10098578) is 3-[2,5-dioxo-4-phenyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]imidazolidin-4-yl]propanoic acid.
What is the SMILES notation for 3-[2,5-dioxo-4-phenyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]imidazolidin-4-yl]propanoic acid?
The canonical SMILES for 3-[2,5-dioxo-4-phenyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]imidazolidin-4-yl]propanoic acid is CCCc1c(OCCCN2C(=O)NC(CCC(=O)O)(c3ccccc3)C2=O)ccc2c(C(F)(F)F)noc12.
What is the InChIKey of 3-[2,5-dioxo-4-phenyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]imidazolidin-4-yl]propanoic acid?
The InChIKey is FDDKBYWDHOWVNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N3O6/c1-2-7-17-19(11-10-18-21(17)38-31-22(18)26(27,28)29)37-15-6-14-32-23(35)25(30-24(32)36,13-12-20(33)34)16-8-4-3-5-9-16/h3-5,8-11H,2,6-7,12-15H2,1H3,(H,30,36)(H,33,34).
What are the key properties of 3-[2,5-dioxo-4-phenyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]imidazolidin-4-yl]propanoic acid?
3-[2,5-dioxo-4-phenyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]imidazolidin-4-yl]propanoic acid has a molecular weight of 533.50 g/mol, XLogP of 4.88, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,5-dioxo-4-phenyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]imidazolidin-4-yl]propanoic acid is sourced from PubChem (CID 10098578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).