3-[[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-methoxyphenoxy]methyl]-4-methoxybenzaldehyde

C23H22O8 — CID 168599325

IUPAC3-[[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-methoxyphenoxy]methyl]-4-methoxybenzaldehyde
SMILESCOc1ccc(C=O)cc1COc1ccc(C=C2C(=O)OC(C)(C)OC2=O)cc1OC
InChIInChI=1S/C23H22O8/c1-23(2)30-21(25)17(22(26)31-23)10-14-5-8-19(20(11-14)28-4)29-13-16-9-15(12-24)6-7-18(16)27-3/h5-12H,13H2,1-4H3
InChIKeyWHCOQVPKDLFVSX-UHFFFAOYSA-N
MW426.42 g/mol
LogP3.31
Rot. Bonds7

About 3-[[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-methoxyphenoxy]methyl]-4-methoxybenzaldehyde

3-[[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-methoxyphenoxy]methyl]-4-methoxybenzaldehyde (PubChem CID 168599325) has the molecular formula C23H22O8 and a molecular weight of 426.42 g/mol. Its IUPAC name is 3-[[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-methoxyphenoxy]methyl]-4-methoxybenzaldehyde.

Molecular Properties

Compound Name3-[[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-methoxyphenoxy]methyl]-4-methoxybenzaldehyde
PubChem CID168599325
Molecular FormulaC23H22O8
Molecular Weight426.42 g/mol
Exact Mass426.13
IUPAC Name3-[[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-methoxyphenoxy]methyl]-4-methoxybenzaldehyde
SMILESCOc1ccc(C=O)cc1COc1ccc(C=C2C(=O)OC(C)(C)OC2=O)cc1OC
InChIInChI=1S/C23H22O8/c1-23(2)30-21(25)17(22(26)31-23)10-14-5-8-19(20(11-14)28-4)29-13-16-9-15(12-24)6-7-18(16)27-3/h5-12H,13H2,1-4H3
InChIKeyWHCOQVPKDLFVSX-UHFFFAOYSA-N
XLogP3.31
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.42
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-[[3-(hydroxymethyl)-4-methoxyphenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168600371
5-[[3-[(4-bromophenyl)methoxy]-4-methoxyphenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599728
5-[(4-methoxy-3-propoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598244
5-[[4-methoxy-3-[(3-methoxyphenyl)methoxy]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168600103
5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 50884524
4-methoxy-3-[(2-methoxyphenyl)methoxy]benzaldehyde
CID 60666587
5-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598405
3-[(2-fluorophenoxy)methyl]-4-methoxybenzaldehyde
CID 818604
3-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione
CID 3130452
3-methoxy-4-phenylmethoxybenzaldehyde
CID 161042191
4-[12-(4-formyl-2-methoxyphenoxy)dodecoxy]-3-methoxybenzaldehyde
CID 101048187
5-[(3,4-dimethoxy-5-phenylmethoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598853

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-methoxyphenoxy]methyl]-4-methoxybenzaldehyde?
The IUPAC name of 3-[[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-methoxyphenoxy]methyl]-4-methoxybenzaldehyde (CID 168599325) is 3-[[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-methoxyphenoxy]methyl]-4-methoxybenzaldehyde.
What is the SMILES notation for 3-[[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-methoxyphenoxy]methyl]-4-methoxybenzaldehyde?
The canonical SMILES for 3-[[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-methoxyphenoxy]methyl]-4-methoxybenzaldehyde is COc1ccc(C=O)cc1COc1ccc(C=C2C(=O)OC(C)(C)OC2=O)cc1OC.
What is the InChIKey of 3-[[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-methoxyphenoxy]methyl]-4-methoxybenzaldehyde?
The InChIKey is WHCOQVPKDLFVSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O8/c1-23(2)30-21(25)17(22(26)31-23)10-14-5-8-19(20(11-14)28-4)29-13-16-9-15(12-24)6-7-18(16)27-3/h5-12H,13H2,1-4H3.
What are the key properties of 3-[[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-methoxyphenoxy]methyl]-4-methoxybenzaldehyde?
3-[[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-methoxyphenoxy]methyl]-4-methoxybenzaldehyde has a molecular weight of 426.42 g/mol, XLogP of 3.31, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-methoxyphenoxy]methyl]-4-methoxybenzaldehyde is sourced from PubChem (CID 168599325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).