2-[(4-fluorophenoxy)methyl]-2-methyl-3-[4-[2-[3-methyl-1-(naphthalen-2-ylmethyl)-2-oxoimidazolidin-4-yl]ethoxy]phenyl]propanoic acid

C34H35FN2O5 — CID 10196659

IUPAC2-[(4-fluorophenoxy)methyl]-2-methyl-3-[4-[2-[3-methyl-1-(naphthalen-2-ylmethyl)-2-oxoimidazolidin-4-yl]ethoxy]phenyl]propanoic acid
SMILESCN1C(=O)N(Cc2ccc3ccccc3c2)CC1CCOc1ccc(CC(C)(COc2ccc(F)cc2)C(=O)O)cc1
InChIInChI=1S/C34H35FN2O5/c1-34(32(38)39,23-42-31-15-11-28(35)12-16-31)20-24-8-13-30(14-9-24)41-18-17-29-22-37(33(40)36(29)2)21-25-7-10-26-5-3-4-6-27(26)19-25/h3-16,19,29H,17-18,20-23H2,1-2H3,(H,38,39)
InChIKeyKSCGKYFQFBUTRA-UHFFFAOYSA-N
MW570.66 g/mol
LogP6.40
Rot. Bonds12

About 2-[(4-fluorophenoxy)methyl]-2-methyl-3-[4-[2-[3-methyl-1-(naphthalen-2-ylmethyl)-2-oxoimidazolidin-4-yl]ethoxy]phenyl]propanoic acid

2-[(4-fluorophenoxy)methyl]-2-methyl-3-[4-[2-[3-methyl-1-(naphthalen-2-ylmethyl)-2-oxoimidazolidin-4-yl]ethoxy]phenyl]propanoic acid (PubChem CID 10196659) has the molecular formula C34H35FN2O5 and a molecular weight of 570.66 g/mol. Its IUPAC name is 2-[(4-fluorophenoxy)methyl]-2-methyl-3-[4-[2-[3-methyl-1-(naphthalen-2-ylmethyl)-2-oxoimidazolidin-4-yl]ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[(4-fluorophenoxy)methyl]-2-methyl-3-[4-[2-[3-methyl-1-(naphthalen-2-ylmethyl)-2-oxoimidazolidin-4-yl]ethoxy]phenyl]propanoic acid
PubChem CID10196659
Molecular FormulaC34H35FN2O5
Molecular Weight570.66 g/mol
Exact Mass570.25
IUPAC Name2-[(4-fluorophenoxy)methyl]-2-methyl-3-[4-[2-[3-methyl-1-(naphthalen-2-ylmethyl)-2-oxoimidazolidin-4-yl]ethoxy]phenyl]propanoic acid
SMILESCN1C(=O)N(Cc2ccc3ccccc3c2)CC1CCOc1ccc(CC(C)(COc2ccc(F)cc2)C(=O)O)cc1
InChIInChI=1S/C34H35FN2O5/c1-34(32(38)39,23-42-31-15-11-28(35)12-16-31)20-24-8-13-30(14-9-24)41-18-17-29-22-37(33(40)36(29)2)21-25-7-10-26-5-3-4-6-27(26)19-25/h3-16,19,29H,17-18,20-23H2,1-2H3,(H,38,39)
InChIKeyKSCGKYFQFBUTRA-UHFFFAOYSA-N
XLogP6.40
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.66
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenoxy)methyl]-2-methyl-3-[4-[2-[3-methyl-1-(naphthalen-2-ylmethyl)-2-oxoimidazolidin-4-yl]ethoxy]phenyl]propanoic acid?
The IUPAC name of 2-[(4-fluorophenoxy)methyl]-2-methyl-3-[4-[2-[3-methyl-1-(naphthalen-2-ylmethyl)-2-oxoimidazolidin-4-yl]ethoxy]phenyl]propanoic acid (CID 10196659) is 2-[(4-fluorophenoxy)methyl]-2-methyl-3-[4-[2-[3-methyl-1-(naphthalen-2-ylmethyl)-2-oxoimidazolidin-4-yl]ethoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-[(4-fluorophenoxy)methyl]-2-methyl-3-[4-[2-[3-methyl-1-(naphthalen-2-ylmethyl)-2-oxoimidazolidin-4-yl]ethoxy]phenyl]propanoic acid?
The canonical SMILES for 2-[(4-fluorophenoxy)methyl]-2-methyl-3-[4-[2-[3-methyl-1-(naphthalen-2-ylmethyl)-2-oxoimidazolidin-4-yl]ethoxy]phenyl]propanoic acid is CN1C(=O)N(Cc2ccc3ccccc3c2)CC1CCOc1ccc(CC(C)(COc2ccc(F)cc2)C(=O)O)cc1.
What is the InChIKey of 2-[(4-fluorophenoxy)methyl]-2-methyl-3-[4-[2-[3-methyl-1-(naphthalen-2-ylmethyl)-2-oxoimidazolidin-4-yl]ethoxy]phenyl]propanoic acid?
The InChIKey is KSCGKYFQFBUTRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35FN2O5/c1-34(32(38)39,23-42-31-15-11-28(35)12-16-31)20-24-8-13-30(14-9-24)41-18-17-29-22-37(33(40)36(29)2)21-25-7-10-26-5-3-4-6-27(26)19-25/h3-16,19,29H,17-18,20-23H2,1-2H3,(H,38,39).
What are the key properties of 2-[(4-fluorophenoxy)methyl]-2-methyl-3-[4-[2-[3-methyl-1-(naphthalen-2-ylmethyl)-2-oxoimidazolidin-4-yl]ethoxy]phenyl]propanoic acid?
2-[(4-fluorophenoxy)methyl]-2-methyl-3-[4-[2-[3-methyl-1-(naphthalen-2-ylmethyl)-2-oxoimidazolidin-4-yl]ethoxy]phenyl]propanoic acid has a molecular weight of 570.66 g/mol, XLogP of 6.40, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenoxy)methyl]-2-methyl-3-[4-[2-[3-methyl-1-(naphthalen-2-ylmethyl)-2-oxoimidazolidin-4-yl]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 10196659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).