2-[4-[7-(3-chlorophenyl)-6,8-dioxo-1-oxa-2,7-diazaspiro[4.4]non-2-en-3-yl]-2-methoxyphenoxy]acetonitrile

C21H16ClN3O5 — CID 4912334

IUPAC2-[4-[7-(3-chlorophenyl)-6,8-dioxo-1-oxa-2,7-diazaspiro[4.4]non-2-en-3-yl]-2-methoxyphenoxy]acetonitrile
SMILESCOc1cc(C2=NOC3(CC(=O)N(c4cccc(Cl)c4)C3=O)C2)ccc1OCC#N
InChIInChI=1S/C21H16ClN3O5/c1-28-18-9-13(5-6-17(18)29-8-7-23)16-11-21(30-24-16)12-19(26)25(20(21)27)15-4-2-3-14(22)10-15/h2-6,9-10H,8,11-12H2,1H3
InChIKeyVRJXPUUAPCLCOZ-UHFFFAOYSA-N
MW425.83 g/mol
LogP3.08
Rot. Bonds5

About 2-[4-[7-(3-chlorophenyl)-6,8-dioxo-1-oxa-2,7-diazaspiro[4.4]non-2-en-3-yl]-2-methoxyphenoxy]acetonitrile

2-[4-[7-(3-chlorophenyl)-6,8-dioxo-1-oxa-2,7-diazaspiro[4.4]non-2-en-3-yl]-2-methoxyphenoxy]acetonitrile (PubChem CID 4912334) has the molecular formula C21H16ClN3O5 and a molecular weight of 425.83 g/mol. Its IUPAC name is 2-[4-[7-(3-chlorophenyl)-6,8-dioxo-1-oxa-2,7-diazaspiro[4.4]non-2-en-3-yl]-2-methoxyphenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-[7-(3-chlorophenyl)-6,8-dioxo-1-oxa-2,7-diazaspiro[4.4]non-2-en-3-yl]-2-methoxyphenoxy]acetonitrile
PubChem CID4912334
Molecular FormulaC21H16ClN3O5
Molecular Weight425.83 g/mol
Exact Mass425.08
IUPAC Name2-[4-[7-(3-chlorophenyl)-6,8-dioxo-1-oxa-2,7-diazaspiro[4.4]non-2-en-3-yl]-2-methoxyphenoxy]acetonitrile
SMILESCOc1cc(C2=NOC3(CC(=O)N(c4cccc(Cl)c4)C3=O)C2)ccc1OCC#N
InChIInChI=1S/C21H16ClN3O5/c1-28-18-9-13(5-6-17(18)29-8-7-23)16-11-21(30-24-16)12-19(26)25(20(21)27)15-4-2-3-14(22)10-15/h2-6,9-10H,8,11-12H2,1H3
InChIKeyVRJXPUUAPCLCOZ-UHFFFAOYSA-N
XLogP3.08
TPSA101.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.83
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-6,8-dione
CID 4870628
7-(5-chloro-2-methoxyphenyl)-3-(4-chlorophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-6,8-dione
CID 4899988
7-(3-chlorophenyl)-3-methyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-6,8-dione
CID 15176093
3-(3,4-dimethoxyphenyl)-7-(2,3-dimethylphenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-6,8-dione
CID 4903307
7-(3,5-dichlorophenyl)-3-(4-methylphenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-6,8-dione
CID 14938698
(5S)-7-(4-chlorophenyl)-3-(2,3,4-trimethoxyphenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-6,8-dione
CID 51972919
(5R)-3-(4-chlorophenyl)-7-(2,6-dimethylphenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-6,8-dione
CID 7597362
(5R)-3-(2,4-dichlorophenyl)-7-phenyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-6,8-dione
CID 7481590
(5R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-(2,6-dimethylphenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-6,8-dione
CID 51971757
2-[2-methoxy-4-[(Z)-[5-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-1,3-oxazol-4-ylidene]methyl]phenoxy]acetonitrile
CID 9052877
2-[4-[[1-(2,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetonitrile
CID 3662865
3-(3,4-dimethoxyphenyl)-1-oxa-2-azaspiro[4.5]dec-2-en-8-one
CID 58115383

Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-(3-chlorophenyl)-6,8-dioxo-1-oxa-2,7-diazaspiro[4.4]non-2-en-3-yl]-2-methoxyphenoxy]acetonitrile?
The IUPAC name of 2-[4-[7-(3-chlorophenyl)-6,8-dioxo-1-oxa-2,7-diazaspiro[4.4]non-2-en-3-yl]-2-methoxyphenoxy]acetonitrile (CID 4912334) is 2-[4-[7-(3-chlorophenyl)-6,8-dioxo-1-oxa-2,7-diazaspiro[4.4]non-2-en-3-yl]-2-methoxyphenoxy]acetonitrile.
What is the SMILES notation for 2-[4-[7-(3-chlorophenyl)-6,8-dioxo-1-oxa-2,7-diazaspiro[4.4]non-2-en-3-yl]-2-methoxyphenoxy]acetonitrile?
The canonical SMILES for 2-[4-[7-(3-chlorophenyl)-6,8-dioxo-1-oxa-2,7-diazaspiro[4.4]non-2-en-3-yl]-2-methoxyphenoxy]acetonitrile is COc1cc(C2=NOC3(CC(=O)N(c4cccc(Cl)c4)C3=O)C2)ccc1OCC#N.
What is the InChIKey of 2-[4-[7-(3-chlorophenyl)-6,8-dioxo-1-oxa-2,7-diazaspiro[4.4]non-2-en-3-yl]-2-methoxyphenoxy]acetonitrile?
The InChIKey is VRJXPUUAPCLCOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O5/c1-28-18-9-13(5-6-17(18)29-8-7-23)16-11-21(30-24-16)12-19(26)25(20(21)27)15-4-2-3-14(22)10-15/h2-6,9-10H,8,11-12H2,1H3.
What are the key properties of 2-[4-[7-(3-chlorophenyl)-6,8-dioxo-1-oxa-2,7-diazaspiro[4.4]non-2-en-3-yl]-2-methoxyphenoxy]acetonitrile?
2-[4-[7-(3-chlorophenyl)-6,8-dioxo-1-oxa-2,7-diazaspiro[4.4]non-2-en-3-yl]-2-methoxyphenoxy]acetonitrile has a molecular weight of 425.83 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[7-(3-chlorophenyl)-6,8-dioxo-1-oxa-2,7-diazaspiro[4.4]non-2-en-3-yl]-2-methoxyphenoxy]acetonitrile is sourced from PubChem (CID 4912334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).