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

C25H20N2O6 — CID 3919260

IUPAC3-[[4-[(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]-2-methoxyphenoxy]methyl]benzoic acid
SMILESCOc1cc(C=C2NC(=O)N(c3ccccc3)C2=O)ccc1OCc1cccc(C(=O)O)c1
InChIInChI=1S/C25H20N2O6/c1-32-22-14-16(10-11-21(22)33-15-17-6-5-7-18(12-17)24(29)30)13-20-23(28)27(25(31)26-20)19-8-3-2-4-9-19/h2-14H,15H2,1H3,(H,26,31)(H,29,30)
InChIKeyPXKHHQDPXMCDHA-UHFFFAOYSA-N
MW444.44 g/mol
LogP4.07
Rot. Bonds7

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

3-[[4-[(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]-2-methoxyphenoxy]methyl]benzoic acid (PubChem CID 3919260) has the molecular formula C25H20N2O6 and a molecular weight of 444.44 g/mol. Its IUPAC name is 3-[[4-[(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]-2-methoxyphenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-[(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]-2-methoxyphenoxy]methyl]benzoic acid
PubChem CID3919260
Molecular FormulaC25H20N2O6
Molecular Weight444.44 g/mol
Exact Mass444.13
IUPAC Name3-[[4-[(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]-2-methoxyphenoxy]methyl]benzoic acid
SMILESCOc1cc(C=C2NC(=O)N(c3ccccc3)C2=O)ccc1OCc1cccc(C(=O)O)c1
InChIInChI=1S/C25H20N2O6/c1-32-22-14-16(10-11-21(22)33-15-17-6-5-7-18(12-17)24(29)30)13-20-23(28)27(25(31)26-20)19-8-3-2-4-9-19/h2-14H,15H2,1H3,(H,26,31)(H,29,30)
InChIKeyPXKHHQDPXMCDHA-UHFFFAOYSA-N
XLogP4.07
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.44
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[[4-[(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]-2-methoxyphenoxy]methyl]benzoic acid with MolForge

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Related Compounds

3-[[2-chloro-4-[(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 988624
3-[[2-chloro-4-[(E)-(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126023126
(5E)-3-(4-chlorophenyl)-5-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione
CID 126258494
(5E)-3-(4-chlorophenyl)-5-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]imidazolidine-2,4-dione
CID 126175010
3-[[2-methoxy-4-[[1-[2-(4-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 3433209
3-[[4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 1335829
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-[5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 2791480
4-[[2-methoxy-4-[(E)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 126082456
3-[[4-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-chlorophenoxy]methyl]benzoic acid
CID 126250260
3-(4-chlorophenyl)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 4073281

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]-2-methoxyphenoxy]methyl]benzoic acid?
The IUPAC name of 3-[[4-[(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]-2-methoxyphenoxy]methyl]benzoic acid (CID 3919260) is 3-[[4-[(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]-2-methoxyphenoxy]methyl]benzoic acid.
What is the SMILES notation for 3-[[4-[(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]-2-methoxyphenoxy]methyl]benzoic acid?
The canonical SMILES for 3-[[4-[(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]-2-methoxyphenoxy]methyl]benzoic acid is COc1cc(C=C2NC(=O)N(c3ccccc3)C2=O)ccc1OCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[4-[(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]-2-methoxyphenoxy]methyl]benzoic acid?
The InChIKey is PXKHHQDPXMCDHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O6/c1-32-22-14-16(10-11-21(22)33-15-17-6-5-7-18(12-17)24(29)30)13-20-23(28)27(25(31)26-20)19-8-3-2-4-9-19/h2-14H,15H2,1H3,(H,26,31)(H,29,30).
What are the key properties of 3-[[4-[(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]-2-methoxyphenoxy]methyl]benzoic acid?
3-[[4-[(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]-2-methoxyphenoxy]methyl]benzoic acid has a molecular weight of 444.44 g/mol, XLogP of 4.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]-2-methoxyphenoxy]methyl]benzoic acid is sourced from PubChem (CID 3919260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).