3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-5-[4-(difluoromethoxy)phenyl]-5-methylimidazolidine-2,4-dione

C20H16F2N2O6 — CID 24981147

IUPAC3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-5-[4-(difluoromethoxy)phenyl]-5-methylimidazolidine-2,4-dione
SMILESCC1(c2ccc(OC(F)F)cc2)NC(=O)N(CC(=O)c2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C20H16F2N2O6/c1-20(12-3-5-13(6-4-12)30-18(21)22)17(26)24(19(27)23-20)9-14(25)11-2-7-15-16(8-11)29-10-28-15/h2-8,18H,9-10H2,1H3,(H,23,27)
InChIKeyXNERIDNIKIKOBV-UHFFFAOYSA-N
MW418.35 g/mol
LogP2.67
Rot. Bonds6

About 3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-5-[4-(difluoromethoxy)phenyl]-5-methylimidazolidine-2,4-dione

3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-5-[4-(difluoromethoxy)phenyl]-5-methylimidazolidine-2,4-dione (PubChem CID 24981147) has the molecular formula C20H16F2N2O6 and a molecular weight of 418.35 g/mol. Its IUPAC name is 3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-5-[4-(difluoromethoxy)phenyl]-5-methylimidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-5-[4-(difluoromethoxy)phenyl]-5-methylimidazolidine-2,4-dione
PubChem CID24981147
Molecular FormulaC20H16F2N2O6
Molecular Weight418.35 g/mol
Exact Mass418.10
IUPAC Name3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-5-[4-(difluoromethoxy)phenyl]-5-methylimidazolidine-2,4-dione
SMILESCC1(c2ccc(OC(F)F)cc2)NC(=O)N(CC(=O)c2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C20H16F2N2O6/c1-20(12-3-5-13(6-4-12)30-18(21)22)17(26)24(19(27)23-20)9-14(25)11-2-7-15-16(8-11)29-10-28-15/h2-8,18H,9-10H2,1H3,(H,23,27)
InChIKeyXNERIDNIKIKOBV-UHFFFAOYSA-N
XLogP2.67
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.35
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(R)-5-(4-fluorophenyl)-5-((6-methoxy-1-oxoisoindolin-2-yl)methyl)imidazolidine-2,4-dione
CID 46845559
N-[(2S)-1-oxo-1-[[(E,3S)-6-oxo-1-phenylhept-4-en-3-yl]amino]-3-phenylpropan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 155513054
N-(1,3-benzodioxol-5-ylmethyl)-2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 2622634
N-[1-(cyclohexylamino)-2-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 4010093
N-{1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-2,6-dioxo-5-(trifluoromethyl)-2,5,6,7-tetrahydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl}-4-methoxybenzamide
CID 5157172
(+/-)-5-((5-Methoxy-1-oxoisoindolin-2-yl)methyl)-5-phenylimidazolidine-2,4-dione
CID 11653224
CID 24808559
CID 24808559
N-{[1-(4-Benzo[1,3]-dioxol-5-yl-cyclohex-3-enyl)-azetidin-3-ylcarbamoyl]-methyl}-3-trifluoromethyl-benzamide
CID 56680600
CID 59234921
CID 59234921
CID 59235054
CID 59235054
CID 59235130
CID 59235130
N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 145343822

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-5-[4-(difluoromethoxy)phenyl]-5-methylimidazolidine-2,4-dione?
The IUPAC name of 3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-5-[4-(difluoromethoxy)phenyl]-5-methylimidazolidine-2,4-dione (CID 24981147) is 3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-5-[4-(difluoromethoxy)phenyl]-5-methylimidazolidine-2,4-dione.
What is the SMILES notation for 3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-5-[4-(difluoromethoxy)phenyl]-5-methylimidazolidine-2,4-dione?
The canonical SMILES for 3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-5-[4-(difluoromethoxy)phenyl]-5-methylimidazolidine-2,4-dione is CC1(c2ccc(OC(F)F)cc2)NC(=O)N(CC(=O)c2ccc3c(c2)OCO3)C1=O.
What is the InChIKey of 3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-5-[4-(difluoromethoxy)phenyl]-5-methylimidazolidine-2,4-dione?
The InChIKey is XNERIDNIKIKOBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N2O6/c1-20(12-3-5-13(6-4-12)30-18(21)22)17(26)24(19(27)23-20)9-14(25)11-2-7-15-16(8-11)29-10-28-15/h2-8,18H,9-10H2,1H3,(H,23,27).
What are the key properties of 3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-5-[4-(difluoromethoxy)phenyl]-5-methylimidazolidine-2,4-dione?
3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-5-[4-(difluoromethoxy)phenyl]-5-methylimidazolidine-2,4-dione has a molecular weight of 418.35 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-5-[4-(difluoromethoxy)phenyl]-5-methylimidazolidine-2,4-dione is sourced from PubChem (CID 24981147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).