2-[[4-[(2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)methyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile

C25H22INO6 — CID 124539352

IUPAC2-[[4-[(2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)methyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile
SMILESCOc1cc(C=C2C(=O)OC3(CCCCC3)OC2=O)cc(I)c1OCc1ccccc1C#N
InChIInChI=1S/C25H22INO6/c1-30-21-13-16(11-19-23(28)32-25(33-24(19)29)9-5-2-6-10-25)12-20(26)22(21)31-15-18-8-4-3-7-17(18)14-27/h3-4,7-8,11-13H,2,5-6,9-10,15H2,1H3
InChIKeyMABRTMNSZWPVBI-UHFFFAOYSA-N
MW559.36 g/mol
LogP4.89
Rot. Bonds5

About 2-[[4-[(2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)methyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile

2-[[4-[(2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)methyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile (PubChem CID 124539352) has the molecular formula C25H22INO6 and a molecular weight of 559.36 g/mol. Its IUPAC name is 2-[[4-[(2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)methyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[4-[(2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)methyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile
PubChem CID124539352
Molecular FormulaC25H22INO6
Molecular Weight559.36 g/mol
Exact Mass559.05
IUPAC Name2-[[4-[(2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)methyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile
SMILESCOc1cc(C=C2C(=O)OC3(CCCCC3)OC2=O)cc(I)c1OCc1ccccc1C#N
InChIInChI=1S/C25H22INO6/c1-30-21-13-16(11-19-23(28)32-25(33-24(19)29)9-5-2-6-10-25)12-20(26)22(21)31-15-18-8-4-3-7-17(18)14-27/h3-4,7-8,11-13H,2,5-6,9-10,15H2,1H3
InChIKeyMABRTMNSZWPVBI-UHFFFAOYSA-N
XLogP4.89
TPSA94.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.36
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)methyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile?
The IUPAC name of 2-[[4-[(2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)methyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile (CID 124539352) is 2-[[4-[(2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)methyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile.
What is the SMILES notation for 2-[[4-[(2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)methyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile?
The canonical SMILES for 2-[[4-[(2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)methyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile is COc1cc(C=C2C(=O)OC3(CCCCC3)OC2=O)cc(I)c1OCc1ccccc1C#N.
What is the InChIKey of 2-[[4-[(2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)methyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile?
The InChIKey is MABRTMNSZWPVBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22INO6/c1-30-21-13-16(11-19-23(28)32-25(33-24(19)29)9-5-2-6-10-25)12-20(26)22(21)31-15-18-8-4-3-7-17(18)14-27/h3-4,7-8,11-13H,2,5-6,9-10,15H2,1H3.
What are the key properties of 2-[[4-[(2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)methyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile?
2-[[4-[(2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)methyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile has a molecular weight of 559.36 g/mol, XLogP of 4.89, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)methyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile is sourced from PubChem (CID 124539352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).