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

C29H29Cl2FN2O5 — CID 68867593

IUPAC3-[4-[2-[1-[(3,4-dichlorophenyl)methyl]-3-methyl-2-oxoimidazolidin-4-yl]ethoxy]phenyl]-2-(2-fluorophenoxy)-2-methylpropanoic acid
SMILESCN1C(=O)N(Cc2ccc(Cl)c(Cl)c2)CC1CCOc1ccc(CC(C)(Oc2ccccc2F)C(=O)O)cc1
InChIInChI=1S/C29H29Cl2FN2O5/c1-29(27(35)36,39-26-6-4-3-5-25(26)32)16-19-7-10-22(11-8-19)38-14-13-21-18-34(28(37)33(21)2)17-20-9-12-23(30)24(31)15-20/h3-12,15,21H,13-14,16-18H2,1-2H3,(H,35,36)
InChIKeyIRMNFAFKIGLRLF-UHFFFAOYSA-N
MW575.46 g/mol
LogP6.30
Rot. Bonds11

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

3-[4-[2-[1-[(3,4-dichlorophenyl)methyl]-3-methyl-2-oxoimidazolidin-4-yl]ethoxy]phenyl]-2-(2-fluorophenoxy)-2-methylpropanoic acid (PubChem CID 68867593) has the molecular formula C29H29Cl2FN2O5 and a molecular weight of 575.46 g/mol. Its IUPAC name is 3-[4-[2-[1-[(3,4-dichlorophenyl)methyl]-3-methyl-2-oxoimidazolidin-4-yl]ethoxy]phenyl]-2-(2-fluorophenoxy)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[4-[2-[1-[(3,4-dichlorophenyl)methyl]-3-methyl-2-oxoimidazolidin-4-yl]ethoxy]phenyl]-2-(2-fluorophenoxy)-2-methylpropanoic acid
PubChem CID68867593
Molecular FormulaC29H29Cl2FN2O5
Molecular Weight575.46 g/mol
Exact Mass574.14
IUPAC Name3-[4-[2-[1-[(3,4-dichlorophenyl)methyl]-3-methyl-2-oxoimidazolidin-4-yl]ethoxy]phenyl]-2-(2-fluorophenoxy)-2-methylpropanoic acid
SMILESCN1C(=O)N(Cc2ccc(Cl)c(Cl)c2)CC1CCOc1ccc(CC(C)(Oc2ccccc2F)C(=O)O)cc1
InChIInChI=1S/C29H29Cl2FN2O5/c1-29(27(35)36,39-26-6-4-3-5-25(26)32)16-19-7-10-22(11-8-19)38-14-13-21-18-34(28(37)33(21)2)17-20-9-12-23(30)24(31)15-20/h3-12,15,21H,13-14,16-18H2,1-2H3,(H,35,36)
InChIKeyIRMNFAFKIGLRLF-UHFFFAOYSA-N
XLogP6.30
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.46
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

CID 3683
CID 3683
CID 129407
CID 129407
CID 6603876
CID 6603876
CID 9827368
CID 9827368
CID 52949709
CID 52949709
CID 10128377
CID 10128377
CID 10129032
CID 10129032
CID 10152255
CID 10152255
CID 10174877
CID 10174877
CID 10175101
CID 10175101
CID 10196028
CID 10196028
CID 10196343
CID 10196343

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[1-[(3,4-dichlorophenyl)methyl]-3-methyl-2-oxoimidazolidin-4-yl]ethoxy]phenyl]-2-(2-fluorophenoxy)-2-methylpropanoic acid?
The IUPAC name of 3-[4-[2-[1-[(3,4-dichlorophenyl)methyl]-3-methyl-2-oxoimidazolidin-4-yl]ethoxy]phenyl]-2-(2-fluorophenoxy)-2-methylpropanoic acid (CID 68867593) is 3-[4-[2-[1-[(3,4-dichlorophenyl)methyl]-3-methyl-2-oxoimidazolidin-4-yl]ethoxy]phenyl]-2-(2-fluorophenoxy)-2-methylpropanoic acid.
What is the SMILES notation for 3-[4-[2-[1-[(3,4-dichlorophenyl)methyl]-3-methyl-2-oxoimidazolidin-4-yl]ethoxy]phenyl]-2-(2-fluorophenoxy)-2-methylpropanoic acid?
The canonical SMILES for 3-[4-[2-[1-[(3,4-dichlorophenyl)methyl]-3-methyl-2-oxoimidazolidin-4-yl]ethoxy]phenyl]-2-(2-fluorophenoxy)-2-methylpropanoic acid is CN1C(=O)N(Cc2ccc(Cl)c(Cl)c2)CC1CCOc1ccc(CC(C)(Oc2ccccc2F)C(=O)O)cc1.
What is the InChIKey of 3-[4-[2-[1-[(3,4-dichlorophenyl)methyl]-3-methyl-2-oxoimidazolidin-4-yl]ethoxy]phenyl]-2-(2-fluorophenoxy)-2-methylpropanoic acid?
The InChIKey is IRMNFAFKIGLRLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29Cl2FN2O5/c1-29(27(35)36,39-26-6-4-3-5-25(26)32)16-19-7-10-22(11-8-19)38-14-13-21-18-34(28(37)33(21)2)17-20-9-12-23(30)24(31)15-20/h3-12,15,21H,13-14,16-18H2,1-2H3,(H,35,36).
What are the key properties of 3-[4-[2-[1-[(3,4-dichlorophenyl)methyl]-3-methyl-2-oxoimidazolidin-4-yl]ethoxy]phenyl]-2-(2-fluorophenoxy)-2-methylpropanoic acid?
3-[4-[2-[1-[(3,4-dichlorophenyl)methyl]-3-methyl-2-oxoimidazolidin-4-yl]ethoxy]phenyl]-2-(2-fluorophenoxy)-2-methylpropanoic acid has a molecular weight of 575.46 g/mol, XLogP of 6.30, 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-[(3,4-dichlorophenyl)methyl]-3-methyl-2-oxoimidazolidin-4-yl]ethoxy]phenyl]-2-(2-fluorophenoxy)-2-methylpropanoic acid is sourced from PubChem (CID 68867593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).