3-[[4-[(2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)methyl]-2-methoxyphenoxy]methyl]benzoic acid

C25H24O8 — CID 1027004

IUPAC3-[[4-[(2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)methyl]-2-methoxyphenoxy]methyl]benzoic acid
SMILESCOc1cc(C=C2C(=O)OC3(CCCCC3)OC2=O)ccc1OCc1cccc(C(=O)O)c1
InChIInChI=1S/C25H24O8/c1-30-21-14-16(8-9-20(21)31-15-17-6-5-7-18(12-17)22(26)27)13-19-23(28)32-25(33-24(19)29)10-3-2-4-11-25/h5-9,12-14H,2-4,10-11,15H2,1H3,(H,26,27)
InChIKeyQQMCBBRBGNFNCJ-UHFFFAOYSA-N
MW452.46 g/mol
LogP4.12
Rot. Bonds6

About 3-[[4-[(2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)methyl]-2-methoxyphenoxy]methyl]benzoic acid

3-[[4-[(2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)methyl]-2-methoxyphenoxy]methyl]benzoic acid (PubChem CID 1027004) has the molecular formula C25H24O8 and a molecular weight of 452.46 g/mol. Its IUPAC name is 3-[[4-[(2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)methyl]-2-methoxyphenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-[(2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)methyl]-2-methoxyphenoxy]methyl]benzoic acid
PubChem CID1027004
Molecular FormulaC25H24O8
Molecular Weight452.46 g/mol
Exact Mass452.15
IUPAC Name3-[[4-[(2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)methyl]-2-methoxyphenoxy]methyl]benzoic acid
SMILESCOc1cc(C=C2C(=O)OC3(CCCCC3)OC2=O)ccc1OCc1cccc(C(=O)O)c1
InChIInChI=1S/C25H24O8/c1-30-21-14-16(8-9-20(21)31-15-17-6-5-7-18(12-17)22(26)27)13-19-23(28)32-25(33-24(19)29)10-3-2-4-11-25/h5-9,12-14H,2-4,10-11,15H2,1H3,(H,26,27)
InChIKeyQQMCBBRBGNFNCJ-UHFFFAOYSA-N
XLogP4.12
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.46
LogP ≤ 54.12
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

3-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione
CID 3130452
3-[[4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 1335829
3-[[4-[(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 3919260
8-[(3-hydroxy-4-methoxyphenyl)methylidene]-6,10-dioxaspiro[4.5]decane-7,9-dione
CID 4526453
3-[[4-[(E)-[1-(4-bromophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 124533965
3-[[4-[(E)-[1-(4-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 124531270
3-[(2-methoxyphenoxy)methyl]benzoic acid
CID 890775
5-[[4-methoxy-3-[(3-methoxyphenyl)methoxy]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168600103
3-[[2-methoxy-4-[(E)-[3-[(2S)-1-methoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 2187469
4-[[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 1359895
3-[[4-[(2-bromo-4-methylphenyl)iminomethyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 1282381
3-[[4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 4681231

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)methyl]-2-methoxyphenoxy]methyl]benzoic acid?
The IUPAC name of 3-[[4-[(2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)methyl]-2-methoxyphenoxy]methyl]benzoic acid (CID 1027004) is 3-[[4-[(2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)methyl]-2-methoxyphenoxy]methyl]benzoic acid.
What is the SMILES notation for 3-[[4-[(2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)methyl]-2-methoxyphenoxy]methyl]benzoic acid?
The canonical SMILES for 3-[[4-[(2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)methyl]-2-methoxyphenoxy]methyl]benzoic acid is COc1cc(C=C2C(=O)OC3(CCCCC3)OC2=O)ccc1OCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[4-[(2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)methyl]-2-methoxyphenoxy]methyl]benzoic acid?
The InChIKey is QQMCBBRBGNFNCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24O8/c1-30-21-14-16(8-9-20(21)31-15-17-6-5-7-18(12-17)22(26)27)13-19-23(28)32-25(33-24(19)29)10-3-2-4-11-25/h5-9,12-14H,2-4,10-11,15H2,1H3,(H,26,27).
What are the key properties of 3-[[4-[(2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)methyl]-2-methoxyphenoxy]methyl]benzoic acid?
3-[[4-[(2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)methyl]-2-methoxyphenoxy]methyl]benzoic acid has a molecular weight of 452.46 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)methyl]-2-methoxyphenoxy]methyl]benzoic acid is sourced from PubChem (CID 1027004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).