3-[4-[2-[1-[(4-tert-butylphenyl)methyl]-3-methyl-2-oxoimidazolidin-4-yl]ethoxy]phenyl]-2-(4-fluorophenoxy)-2-methylpropanoic acid

C33H39FN2O5 — CID 68869899

IUPAC3-[4-[2-[1-[(4-tert-butylphenyl)methyl]-3-methyl-2-oxoimidazolidin-4-yl]ethoxy]phenyl]-2-(4-fluorophenoxy)-2-methylpropanoic acid
SMILESCN1C(=O)N(Cc2ccc(C(C)(C)C)cc2)CC1CCOc1ccc(CC(C)(Oc2ccc(F)cc2)C(=O)O)cc1
InChIInChI=1S/C33H39FN2O5/c1-32(2,3)25-10-6-24(7-11-25)21-36-22-27(35(5)31(36)39)18-19-40-28-14-8-23(9-15-28)20-33(4,30(37)38)41-29-16-12-26(34)13-17-29/h6-17,27H,18-22H2,1-5H3,(H,37,38)
InChIKeyZKEUKMBFVPCYHM-UHFFFAOYSA-N
MW562.68 g/mol
LogP6.29
Rot. Bonds11

About 3-[4-[2-[1-[(4-tert-butylphenyl)methyl]-3-methyl-2-oxoimidazolidin-4-yl]ethoxy]phenyl]-2-(4-fluorophenoxy)-2-methylpropanoic acid

3-[4-[2-[1-[(4-tert-butylphenyl)methyl]-3-methyl-2-oxoimidazolidin-4-yl]ethoxy]phenyl]-2-(4-fluorophenoxy)-2-methylpropanoic acid (PubChem CID 68869899) has the molecular formula C33H39FN2O5 and a molecular weight of 562.68 g/mol. Its IUPAC name is 3-[4-[2-[1-[(4-tert-butylphenyl)methyl]-3-methyl-2-oxoimidazolidin-4-yl]ethoxy]phenyl]-2-(4-fluorophenoxy)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[4-[2-[1-[(4-tert-butylphenyl)methyl]-3-methyl-2-oxoimidazolidin-4-yl]ethoxy]phenyl]-2-(4-fluorophenoxy)-2-methylpropanoic acid
PubChem CID68869899
Molecular FormulaC33H39FN2O5
Molecular Weight562.68 g/mol
Exact Mass562.28
IUPAC Name3-[4-[2-[1-[(4-tert-butylphenyl)methyl]-3-methyl-2-oxoimidazolidin-4-yl]ethoxy]phenyl]-2-(4-fluorophenoxy)-2-methylpropanoic acid
SMILESCN1C(=O)N(Cc2ccc(C(C)(C)C)cc2)CC1CCOc1ccc(CC(C)(Oc2ccc(F)cc2)C(=O)O)cc1
InChIInChI=1S/C33H39FN2O5/c1-32(2,3)25-10-6-24(7-11-25)21-36-22-27(35(5)31(36)39)18-19-40-28-14-8-23(9-15-28)20-33(4,30(37)38)41-29-16-12-26(34)13-17-29/h6-17,27H,18-22H2,1-5H3,(H,37,38)
InChIKeyZKEUKMBFVPCYHM-UHFFFAOYSA-N
XLogP6.29
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.68
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[1-[(4-tert-butylphenyl)methyl]-3-methyl-2-oxoimidazolidin-4-yl]ethoxy]phenyl]-2-(4-fluorophenoxy)-2-methylpropanoic acid?
The IUPAC name of 3-[4-[2-[1-[(4-tert-butylphenyl)methyl]-3-methyl-2-oxoimidazolidin-4-yl]ethoxy]phenyl]-2-(4-fluorophenoxy)-2-methylpropanoic acid (CID 68869899) is 3-[4-[2-[1-[(4-tert-butylphenyl)methyl]-3-methyl-2-oxoimidazolidin-4-yl]ethoxy]phenyl]-2-(4-fluorophenoxy)-2-methylpropanoic acid.
What is the SMILES notation for 3-[4-[2-[1-[(4-tert-butylphenyl)methyl]-3-methyl-2-oxoimidazolidin-4-yl]ethoxy]phenyl]-2-(4-fluorophenoxy)-2-methylpropanoic acid?
The canonical SMILES for 3-[4-[2-[1-[(4-tert-butylphenyl)methyl]-3-methyl-2-oxoimidazolidin-4-yl]ethoxy]phenyl]-2-(4-fluorophenoxy)-2-methylpropanoic acid is CN1C(=O)N(Cc2ccc(C(C)(C)C)cc2)CC1CCOc1ccc(CC(C)(Oc2ccc(F)cc2)C(=O)O)cc1.
What is the InChIKey of 3-[4-[2-[1-[(4-tert-butylphenyl)methyl]-3-methyl-2-oxoimidazolidin-4-yl]ethoxy]phenyl]-2-(4-fluorophenoxy)-2-methylpropanoic acid?
The InChIKey is ZKEUKMBFVPCYHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39FN2O5/c1-32(2,3)25-10-6-24(7-11-25)21-36-22-27(35(5)31(36)39)18-19-40-28-14-8-23(9-15-28)20-33(4,30(37)38)41-29-16-12-26(34)13-17-29/h6-17,27H,18-22H2,1-5H3,(H,37,38).
What are the key properties of 3-[4-[2-[1-[(4-tert-butylphenyl)methyl]-3-methyl-2-oxoimidazolidin-4-yl]ethoxy]phenyl]-2-(4-fluorophenoxy)-2-methylpropanoic acid?
3-[4-[2-[1-[(4-tert-butylphenyl)methyl]-3-methyl-2-oxoimidazolidin-4-yl]ethoxy]phenyl]-2-(4-fluorophenoxy)-2-methylpropanoic acid has a molecular weight of 562.68 g/mol, XLogP of 6.29, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[1-[(4-tert-butylphenyl)methyl]-3-methyl-2-oxoimidazolidin-4-yl]ethoxy]phenyl]-2-(4-fluorophenoxy)-2-methylpropanoic acid is sourced from PubChem (CID 68869899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).