(2-chloro-6-fluorophenyl)methyl 2-[(4R)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]acetate

C21H18ClFN2O4 — CID 8587513

IUPAC(2-chloro-6-fluorophenyl)methyl 2-[(4R)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]acetate
SMILESO=C(CN1C(=O)N[C@@]2(CCCc3ccccc32)C1=O)OCc1c(F)cccc1Cl
InChIInChI=1S/C21H18ClFN2O4/c22-16-8-3-9-17(23)14(16)12-29-18(26)11-25-19(27)21(24-20(25)28)10-4-6-13-5-1-2-7-15(13)21/h1-3,5,7-9H,4,6,10-12H2,(H,24,28)/t21-/m1/s1
InChIKeyYDIUBVWEHUDYQP-OAQYLSRUSA-N
MW416.84 g/mol
LogP3.31
Rot. Bonds4

About (2-chloro-6-fluorophenyl)methyl 2-[(4R)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]acetate

(2-chloro-6-fluorophenyl)methyl 2-[(4R)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]acetate (PubChem CID 8587513) has the molecular formula C21H18ClFN2O4 and a molecular weight of 416.84 g/mol. Its IUPAC name is (2-chloro-6-fluorophenyl)methyl 2-[(4R)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]acetate.

Molecular Properties

Compound Name(2-chloro-6-fluorophenyl)methyl 2-[(4R)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]acetate
PubChem CID8587513
Molecular FormulaC21H18ClFN2O4
Molecular Weight416.84 g/mol
Exact Mass416.09
IUPAC Name(2-chloro-6-fluorophenyl)methyl 2-[(4R)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]acetate
SMILESO=C(CN1C(=O)N[C@@]2(CCCc3ccccc32)C1=O)OCc1c(F)cccc1Cl
InChIInChI=1S/C21H18ClFN2O4/c22-16-8-3-9-17(23)14(16)12-29-18(26)11-25-19(27)21(24-20(25)28)10-4-6-13-5-1-2-7-15(13)21/h1-3,5,7-9H,4,6,10-12H2,(H,24,28)/t21-/m1/s1
InChIKeyYDIUBVWEHUDYQP-OAQYLSRUSA-N
XLogP3.31
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.84
LogP ≤ 53.31
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

N-[(2-chloro-6-fluorophenyl)methyl]-2-[(5S)-2',5'-dioxospiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,4'-imidazolidine]-1'-yl]-N-methylacetamide
CID 39881025
2-[(4S)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]acetamide
CID 2705974
butyl 2-(2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl)acetate
CID 24685423
N-(2,6-dichlorophenyl)-2-[(4R)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]acetamide
CID 2473930
(4-nitrophenyl)methyl 2-[(4S)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]acetate
CID 8587487
ethyl 2-(2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)acetate
CID 4679778
(2-chloro-6-fluorophenyl)methyl 2-[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7955778
[(2R)-1-amino-1-oxopropan-2-yl] 2-[(4S)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]acetate
CID 8587973
[(2S)-1-amino-1-oxopropan-2-yl] 2-[(4S)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]acetate
CID 8587969
[2-(tert-butylamino)-2-oxoethyl] 2-[(4R)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]acetate
CID 8587722
(4S)-3'-[2-(azepan-1-yl)-2-oxoethyl]spiro[2,3-dihydro-1H-naphthalene-4,5'-imidazolidine]-2',4'-dione
CID 2705993
(4R)-3'-(2-oxo-2-piperidin-1-ylethyl)spiro[2,3-dihydro-1H-naphthalene-4,5'-imidazolidine]-2',4'-dione
CID 2706127

Frequently Asked Questions

What is the IUPAC name of (2-chloro-6-fluorophenyl)methyl 2-[(4R)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]acetate?
The IUPAC name of (2-chloro-6-fluorophenyl)methyl 2-[(4R)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]acetate (CID 8587513) is (2-chloro-6-fluorophenyl)methyl 2-[(4R)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]acetate.
What is the SMILES notation for (2-chloro-6-fluorophenyl)methyl 2-[(4R)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]acetate?
The canonical SMILES for (2-chloro-6-fluorophenyl)methyl 2-[(4R)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]acetate is O=C(CN1C(=O)N[C@@]2(CCCc3ccccc32)C1=O)OCc1c(F)cccc1Cl.
What is the InChIKey of (2-chloro-6-fluorophenyl)methyl 2-[(4R)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]acetate?
The InChIKey is YDIUBVWEHUDYQP-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H18ClFN2O4/c22-16-8-3-9-17(23)14(16)12-29-18(26)11-25-19(27)21(24-20(25)28)10-4-6-13-5-1-2-7-15(13)21/h1-3,5,7-9H,4,6,10-12H2,(H,24,28)/t21-/m1/s1.
What are the key properties of (2-chloro-6-fluorophenyl)methyl 2-[(4R)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]acetate?
(2-chloro-6-fluorophenyl)methyl 2-[(4R)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]acetate has a molecular weight of 416.84 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-6-fluorophenyl)methyl 2-[(4R)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]acetate is sourced from PubChem (CID 8587513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).