(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate

C18H21ClN2O6 — CID 7691278

IUPAC(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate
SMILESCCC1(CC)NC(=O)N(CC(=O)OCc2cc(Cl)cc3c2OCOC3)C1=O
InChIInChI=1S/C18H21ClN2O6/c1-3-18(4-2)16(23)21(17(24)20-18)7-14(22)26-9-12-6-13(19)5-11-8-25-10-27-15(11)12/h5-6H,3-4,7-10H2,1-2H3,(H,20,24)
InChIKeyUMEUVVBATICZED-UHFFFAOYSA-N
MW396.83 g/mol
LogP2.36
Rot. Bonds6

About (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate

(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate (PubChem CID 7691278) has the molecular formula C18H21ClN2O6 and a molecular weight of 396.83 g/mol. Its IUPAC name is (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate.

Molecular Properties

Compound Name(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate
PubChem CID7691278
Molecular FormulaC18H21ClN2O6
Molecular Weight396.83 g/mol
Exact Mass396.11
IUPAC Name(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate
SMILESCCC1(CC)NC(=O)N(CC(=O)OCc2cc(Cl)cc3c2OCOC3)C1=O
InChIInChI=1S/C18H21ClN2O6/c1-3-18(4-2)16(23)21(17(24)20-18)7-14(22)26-9-12-6-13(19)5-11-8-25-10-27-15(11)12/h5-6H,3-4,7-10H2,1-2H3,(H,20,24)
InChIKeyUMEUVVBATICZED-UHFFFAOYSA-N
XLogP2.36
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.83
LogP ≤ 52.36
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

(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
CID 55321824
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
CID 8630410
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7635259
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 7864044
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate
CID 7691277
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-ethylbenzoate
CID 7364716
[2-(3,5-dichloroanilino)-2-oxoethyl] 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate
CID 2487167
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-(4-fluorophenyl)-4-oxobutanoate
CID 7967594
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-(8-methyl-4-oxoquinazolin-3-yl)acetate
CID 27938787
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-(2,5-dimethylphenoxy)acetate
CID 8918336
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7276494
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-hydroxybenzoate
CID 7484890

Frequently Asked Questions

What is the IUPAC name of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate?
The IUPAC name of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate (CID 7691278) is (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate.
What is the SMILES notation for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate?
The canonical SMILES for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate is CCC1(CC)NC(=O)N(CC(=O)OCc2cc(Cl)cc3c2OCOC3)C1=O.
What is the InChIKey of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate?
The InChIKey is UMEUVVBATICZED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O6/c1-3-18(4-2)16(23)21(17(24)20-18)7-14(22)26-9-12-6-13(19)5-11-8-25-10-27-15(11)12/h5-6H,3-4,7-10H2,1-2H3,(H,20,24).
What are the key properties of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate?
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate has a molecular weight of 396.83 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate is sourced from PubChem (CID 7691278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).