methyl 2-[4-methoxy-3-[2-[(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)methyl]-4-(trifluoromethyl)phenyl]phenyl]acetate

C28H25F3N2O5 — CID 66892278

IUPACmethyl 2-[4-methoxy-3-[2-[(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)methyl]-4-(trifluoromethyl)phenyl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(OC)c(-c2ccc(C(F)(F)F)cc2CN2C(=O)NC(C)(c3ccccc3)C2=O)c1
InChIInChI=1S/C28H25F3N2O5/c1-27(19-7-5-4-6-8-19)25(35)33(26(36)32-27)16-18-15-20(28(29,30)31)10-11-21(18)22-13-17(14-24(34)38-3)9-12-23(22)37-2/h4-13,15H,14,16H2,1-3H3,(H,32,36)
InChIKeyPINFKUHWNGQNLG-UHFFFAOYSA-N
MW526.51 g/mol
LogP5.06
Rot. Bonds7

About methyl 2-[4-methoxy-3-[2-[(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)methyl]-4-(trifluoromethyl)phenyl]phenyl]acetate

methyl 2-[4-methoxy-3-[2-[(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)methyl]-4-(trifluoromethyl)phenyl]phenyl]acetate (PubChem CID 66892278) has the molecular formula C28H25F3N2O5 and a molecular weight of 526.51 g/mol. Its IUPAC name is methyl 2-[4-methoxy-3-[2-[(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)methyl]-4-(trifluoromethyl)phenyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-methoxy-3-[2-[(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)methyl]-4-(trifluoromethyl)phenyl]phenyl]acetate
PubChem CID66892278
Molecular FormulaC28H25F3N2O5
Molecular Weight526.51 g/mol
Exact Mass526.17
IUPAC Namemethyl 2-[4-methoxy-3-[2-[(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)methyl]-4-(trifluoromethyl)phenyl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(OC)c(-c2ccc(C(F)(F)F)cc2CN2C(=O)NC(C)(c3ccccc3)C2=O)c1
InChIInChI=1S/C28H25F3N2O5/c1-27(19-7-5-4-6-8-19)25(35)33(26(36)32-27)16-18-15-20(28(29,30)31)10-11-21(18)22-13-17(14-24(34)38-3)9-12-23(22)37-2/h4-13,15H,14,16H2,1-3H3,(H,32,36)
InChIKeyPINFKUHWNGQNLG-UHFFFAOYSA-N
XLogP5.06
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.51
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-methoxy-3-[2-[(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)methyl]-4-(trifluoromethyl)phenyl]phenyl]acetate?
The IUPAC name of methyl 2-[4-methoxy-3-[2-[(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)methyl]-4-(trifluoromethyl)phenyl]phenyl]acetate (CID 66892278) is methyl 2-[4-methoxy-3-[2-[(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)methyl]-4-(trifluoromethyl)phenyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-methoxy-3-[2-[(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)methyl]-4-(trifluoromethyl)phenyl]phenyl]acetate?
The canonical SMILES for methyl 2-[4-methoxy-3-[2-[(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)methyl]-4-(trifluoromethyl)phenyl]phenyl]acetate is COC(=O)Cc1ccc(OC)c(-c2ccc(C(F)(F)F)cc2CN2C(=O)NC(C)(c3ccccc3)C2=O)c1.
What is the InChIKey of methyl 2-[4-methoxy-3-[2-[(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)methyl]-4-(trifluoromethyl)phenyl]phenyl]acetate?
The InChIKey is PINFKUHWNGQNLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N2O5/c1-27(19-7-5-4-6-8-19)25(35)33(26(36)32-27)16-18-15-20(28(29,30)31)10-11-21(18)22-13-17(14-24(34)38-3)9-12-23(22)37-2/h4-13,15H,14,16H2,1-3H3,(H,32,36).
What are the key properties of methyl 2-[4-methoxy-3-[2-[(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)methyl]-4-(trifluoromethyl)phenyl]phenyl]acetate?
methyl 2-[4-methoxy-3-[2-[(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)methyl]-4-(trifluoromethyl)phenyl]phenyl]acetate has a molecular weight of 526.51 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-methoxy-3-[2-[(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)methyl]-4-(trifluoromethyl)phenyl]phenyl]acetate is sourced from PubChem (CID 66892278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).