(7-bromo-2-oxochromen-4-yl)methyl 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate

C19H19BrN2O6 — CID 47093843

IUPAC(7-bromo-2-oxochromen-4-yl)methyl 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate
SMILESCCC1(CC)NC(=O)N(CC(=O)OCc2cc(=O)oc3cc(Br)ccc23)C1=O
InChIInChI=1S/C19H19BrN2O6/c1-3-19(4-2)17(25)22(18(26)21-19)9-16(24)27-10-11-7-15(23)28-14-8-12(20)5-6-13(11)14/h5-8H,3-4,9-10H2,1-2H3,(H,21,26)
InChIKeyUTIYMNVOCXGHBF-UHFFFAOYSA-N
MW451.27 g/mol
LogP2.71
Rot. Bonds6

About (7-bromo-2-oxochromen-4-yl)methyl 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate

(7-bromo-2-oxochromen-4-yl)methyl 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate (PubChem CID 47093843) has the molecular formula C19H19BrN2O6 and a molecular weight of 451.27 g/mol. Its IUPAC name is (7-bromo-2-oxochromen-4-yl)methyl 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate.

Molecular Properties

Compound Name(7-bromo-2-oxochromen-4-yl)methyl 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate
PubChem CID47093843
Molecular FormulaC19H19BrN2O6
Molecular Weight451.27 g/mol
Exact Mass450.04
IUPAC Name(7-bromo-2-oxochromen-4-yl)methyl 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate
SMILESCCC1(CC)NC(=O)N(CC(=O)OCc2cc(=O)oc3cc(Br)ccc23)C1=O
InChIInChI=1S/C19H19BrN2O6/c1-3-19(4-2)17(25)22(18(26)21-19)9-16(24)27-10-11-7-15(23)28-14-8-12(20)5-6-13(11)14/h5-8H,3-4,9-10H2,1-2H3,(H,21,26)
InChIKeyUTIYMNVOCXGHBF-UHFFFAOYSA-N
XLogP2.71
TPSA105.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.27
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate
CID 7691277
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 7793556
(7-methyl-2-oxochromen-4-yl)methyl 2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
CID 47093946
(7-bromo-2-oxochromen-4-yl)methyl 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
CID 55310867
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-[(4R)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 9487111
(7-hydroxy-2-oxochromen-4-yl)methyl 2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7955605
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 2-(4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetate
CID 55309926
(4-bromo-2-fluorophenyl)methyl 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 7793439
(7-bromo-2-oxochromen-4-yl)methyl 4-bromo-2-fluorobenzoate
CID 27982038
(7-bromo-2-oxochromen-4-yl)methyl 2-(2-chlorophenyl)sulfanylacetate
CID 30425853
(7-bromo-2-oxochromen-4-yl)methyl 2,4-dihydroxybenzoate
CID 30423185
(4-bromo-2-fluorophenyl)methyl 2-[(4R)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 9487016

Frequently Asked Questions

What is the IUPAC name of (7-bromo-2-oxochromen-4-yl)methyl 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate?
The IUPAC name of (7-bromo-2-oxochromen-4-yl)methyl 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate (CID 47093843) is (7-bromo-2-oxochromen-4-yl)methyl 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate.
What is the SMILES notation for (7-bromo-2-oxochromen-4-yl)methyl 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate?
The canonical SMILES for (7-bromo-2-oxochromen-4-yl)methyl 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate is CCC1(CC)NC(=O)N(CC(=O)OCc2cc(=O)oc3cc(Br)ccc23)C1=O.
What is the InChIKey of (7-bromo-2-oxochromen-4-yl)methyl 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate?
The InChIKey is UTIYMNVOCXGHBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN2O6/c1-3-19(4-2)17(25)22(18(26)21-19)9-16(24)27-10-11-7-15(23)28-14-8-12(20)5-6-13(11)14/h5-8H,3-4,9-10H2,1-2H3,(H,21,26).
What are the key properties of (7-bromo-2-oxochromen-4-yl)methyl 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate?
(7-bromo-2-oxochromen-4-yl)methyl 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate has a molecular weight of 451.27 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-bromo-2-oxochromen-4-yl)methyl 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate is sourced from PubChem (CID 47093843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).