3-[3-[4-(1,1-difluoroethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]benzoic acid

C18H14F2N2O5 — CID 58678608

IUPAC3-[3-[4-(1,1-difluoroethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]benzoic acid
SMILESCC(F)(F)Oc1ccc(N2CC(=O)N(c3cccc(C(=O)O)c3)C2=O)cc1
InChIInChI=1S/C18H14F2N2O5/c1-18(19,20)27-14-7-5-12(6-8-14)21-10-15(23)22(17(21)26)13-4-2-3-11(9-13)16(24)25/h2-9H,10H2,1H3,(H,24,25)
InChIKeyJRVNXQUBRTWUIW-UHFFFAOYSA-N
MW376.32 g/mol
LogP3.35
Rot. Bonds5

About 3-[3-[4-(1,1-difluoroethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]benzoic acid

3-[3-[4-(1,1-difluoroethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]benzoic acid (PubChem CID 58678608) has the molecular formula C18H14F2N2O5 and a molecular weight of 376.32 g/mol. Its IUPAC name is 3-[3-[4-(1,1-difluoroethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[3-[4-(1,1-difluoroethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]benzoic acid
PubChem CID58678608
Molecular FormulaC18H14F2N2O5
Molecular Weight376.32 g/mol
Exact Mass376.09
IUPAC Name3-[3-[4-(1,1-difluoroethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]benzoic acid
SMILESCC(F)(F)Oc1ccc(N2CC(=O)N(c3cccc(C(=O)O)c3)C2=O)cc1
InChIInChI=1S/C18H14F2N2O5/c1-18(19,20)27-14-7-5-12(6-8-14)21-10-15(23)22(17(21)26)13-4-2-3-11(9-13)16(24)25/h2-9H,10H2,1H3,(H,24,25)
InChIKeyJRVNXQUBRTWUIW-UHFFFAOYSA-N
XLogP3.35
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.32
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(2,4-Difluorophenyl)carbonyl]-1-[4-({3-[(2R)-2-methyl-1-pyrrolidinyl]propyl)oxy)phenyl]-2-piperazinone, formate salt
CID 24748995
4-(3,5-difluorobenzoyl)-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]piperazin-2-one;formic acid
CID 24749841
(R)-4-((2-((methyl(2-oxo-2-(4-phenoxyphenylamino)ethyl)amino)methyl)pyrrolidin-1-yl)methyl)benzoic acid
CID 24894038
(S)-4-((2-((methyl(2-oxo-2-(4-phenoxyphenylamino)ethyl)amino)methyl)pyrrolidin-1-yl)methyl)benzoic acid
CID 44567868
4-((Methyl((1-(2-oxo-2-(4-phenoxyphenylamino)ethyl)pyrrolidin-2-yl)methyl)amino)methyl)benzoic acid
CID 44593519
4-[[2-[(Z)-[1-[2-(3-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 5976915
Ethyl 3-({[3-cyclopentyl-1-(4-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]acetyl}amino)benzoate
CID 16021856
4-(3,5-difluorobenzoyl)-1-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]piperazin-2-one;formic acid
CID 24749078
4-(2,4-difluorobenzoyl)-1-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]piperazin-2-one;formic acid
CID 24749080
4-[(2-{[(4Z)-1-{[(2-Fluorophenyl)carbamoyl]methyl}-2,5-dioxoimidazolidin-4-ylidene]methyl}phenoxy)methyl]benzoic acid
CID 24789806
4-[4-[2,4,5-Trioxo-3-[4-(trifluoromethoxy)phenyl]imidazolidin-1-yl]cyclohexyl]oxybenzoic acid
CID 156010163
Butanoic acid, 4-((4-methoxyphenyl)(2-((4-methoxyphenyl)(3-(trifluoromethyl)benzoyl)amino)-1-oxopropyl)amino)-
CID 3054592

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(1,1-difluoroethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]benzoic acid?
The IUPAC name of 3-[3-[4-(1,1-difluoroethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]benzoic acid (CID 58678608) is 3-[3-[4-(1,1-difluoroethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]benzoic acid.
What is the SMILES notation for 3-[3-[4-(1,1-difluoroethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]benzoic acid?
The canonical SMILES for 3-[3-[4-(1,1-difluoroethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]benzoic acid is CC(F)(F)Oc1ccc(N2CC(=O)N(c3cccc(C(=O)O)c3)C2=O)cc1.
What is the InChIKey of 3-[3-[4-(1,1-difluoroethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]benzoic acid?
The InChIKey is JRVNXQUBRTWUIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F2N2O5/c1-18(19,20)27-14-7-5-12(6-8-14)21-10-15(23)22(17(21)26)13-4-2-3-11(9-13)16(24)25/h2-9H,10H2,1H3,(H,24,25).
What are the key properties of 3-[3-[4-(1,1-difluoroethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]benzoic acid?
3-[3-[4-(1,1-difluoroethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]benzoic acid has a molecular weight of 376.32 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(1,1-difluoroethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]benzoic acid is sourced from PubChem (CID 58678608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).