2-[[2-iodo-6-methoxy-4-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzonitrile

C27H20IN3O6 — CID 3352957

IUPAC2-[[2-iodo-6-methoxy-4-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzonitrile
SMILESCOc1ccc(N2C(=O)NC(=O)C(=Cc3cc(I)c(OCc4ccccc4C#N)c(OC)c3)C2=O)cc1
InChIInChI=1S/C27H20IN3O6/c1-35-20-9-7-19(8-10-20)31-26(33)21(25(32)30-27(31)34)11-16-12-22(28)24(23(13-16)36-2)37-15-18-6-4-3-5-17(18)14-29/h3-13H,15H2,1-2H3,(H,30,32,34)
InChIKeyPGSOEWHGVDMPKU-UHFFFAOYSA-N
MW609.38 g/mol
LogP4.43
Rot. Bonds7

About 2-[[2-iodo-6-methoxy-4-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzonitrile

2-[[2-iodo-6-methoxy-4-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzonitrile (PubChem CID 3352957) has the molecular formula C27H20IN3O6 and a molecular weight of 609.38 g/mol. Its IUPAC name is 2-[[2-iodo-6-methoxy-4-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[2-iodo-6-methoxy-4-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzonitrile
PubChem CID3352957
Molecular FormulaC27H20IN3O6
Molecular Weight609.38 g/mol
Exact Mass609.04
IUPAC Name2-[[2-iodo-6-methoxy-4-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzonitrile
SMILESCOc1ccc(N2C(=O)NC(=O)C(=Cc3cc(I)c(OCc4ccccc4C#N)c(OC)c3)C2=O)cc1
InChIInChI=1S/C27H20IN3O6/c1-35-20-9-7-19(8-10-20)31-26(33)21(25(32)30-27(31)34)11-16-12-22(28)24(23(13-16)36-2)37-15-18-6-4-3-5-17(18)14-29/h3-13H,15H2,1-2H3,(H,30,32,34)
InChIKeyPGSOEWHGVDMPKU-UHFFFAOYSA-N
XLogP4.43
TPSA117.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.38
LogP ≤ 54.43
H-Bond Donors ≤ 51
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'}

Analyze 2-[[2-iodo-6-methoxy-4-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzonitrile with MolForge

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Related Compounds

4-[[2-iodo-6-methoxy-4-[(E)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 126081390
5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 2878837
2-[[4-[(2-tert-butyl-2-methyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile
CID 2721450
2-[[4-[(Z)-[1-(4-ethoxyphenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile
CID 126038492
2-[[4-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile
CID 50871398
(5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 98095842
2-[2-iodo-6-methoxy-4-[(E)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 126055035
2-[[4-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,6-dichlorophenoxy]methyl]benzonitrile
CID 124533380
2-[[4-[(E)-[1-(2,5-diethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxy-6-prop-2-enylphenoxy]methyl]benzonitrile
CID 124532208
2-[[4-[(Z)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzonitrile
CID 1109572
2-[[4-[(2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)methyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile
CID 124539352
2-[[4-[[1-(3,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzonitrile
CID 4116787

Frequently Asked Questions

What is the IUPAC name of 2-[[2-iodo-6-methoxy-4-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzonitrile?
The IUPAC name of 2-[[2-iodo-6-methoxy-4-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzonitrile (CID 3352957) is 2-[[2-iodo-6-methoxy-4-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzonitrile.
What is the SMILES notation for 2-[[2-iodo-6-methoxy-4-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzonitrile?
The canonical SMILES for 2-[[2-iodo-6-methoxy-4-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzonitrile is COc1ccc(N2C(=O)NC(=O)C(=Cc3cc(I)c(OCc4ccccc4C#N)c(OC)c3)C2=O)cc1.
What is the InChIKey of 2-[[2-iodo-6-methoxy-4-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzonitrile?
The InChIKey is PGSOEWHGVDMPKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20IN3O6/c1-35-20-9-7-19(8-10-20)31-26(33)21(25(32)30-27(31)34)11-16-12-22(28)24(23(13-16)36-2)37-15-18-6-4-3-5-17(18)14-29/h3-13H,15H2,1-2H3,(H,30,32,34).
What are the key properties of 2-[[2-iodo-6-methoxy-4-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzonitrile?
2-[[2-iodo-6-methoxy-4-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzonitrile has a molecular weight of 609.38 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-iodo-6-methoxy-4-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 3352957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).