4-[[2-methoxy-4-[(E)-[1-(2-methoxy-2-oxoethyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid

C22H20N2O8 — CID 6084401

IUPAC4-[[2-methoxy-4-[(E)-[1-(2-methoxy-2-oxoethyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid
SMILESCOC(=O)CN1C(=O)N/C(=C/c2ccc(OCc3ccc(C(=O)O)cc3)c(OC)c2)C1=O
InChIInChI=1S/C22H20N2O8/c1-30-18-10-14(9-16-20(26)24(22(29)23-16)11-19(25)31-2)5-8-17(18)32-12-13-3-6-15(7-4-13)21(27)28/h3-10H,11-12H2,1-2H3,(H,23,29)(H,27,28)/b16-9+
InChIKeyKWXGWNGGKDPBRG-CXUHLZMHSA-N
MW440.41 g/mol
LogP2.04
Rot. Bonds8

About 4-[[2-methoxy-4-[(E)-[1-(2-methoxy-2-oxoethyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid

4-[[2-methoxy-4-[(E)-[1-(2-methoxy-2-oxoethyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid (PubChem CID 6084401) has the molecular formula C22H20N2O8 and a molecular weight of 440.41 g/mol. Its IUPAC name is 4-[[2-methoxy-4-[(E)-[1-(2-methoxy-2-oxoethyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-methoxy-4-[(E)-[1-(2-methoxy-2-oxoethyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid
PubChem CID6084401
Molecular FormulaC22H20N2O8
Molecular Weight440.41 g/mol
Exact Mass440.12
IUPAC Name4-[[2-methoxy-4-[(E)-[1-(2-methoxy-2-oxoethyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid
SMILESCOC(=O)CN1C(=O)N/C(=C/c2ccc(OCc3ccc(C(=O)O)cc3)c(OC)c2)C1=O
InChIInChI=1S/C22H20N2O8/c1-30-18-10-14(9-16-20(26)24(22(29)23-16)11-19(25)31-2)5-8-17(18)32-12-13-3-6-15(7-4-13)21(27)28/h3-10H,11-12H2,1-2H3,(H,23,29)(H,27,28)/b16-9+
InChIKeyKWXGWNGGKDPBRG-CXUHLZMHSA-N
XLogP2.04
TPSA131.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.41
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-[(E)-[1-[(4-chlorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 6254171
4-[[4-[[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 4036996
4-[[4-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]-2-ethoxyphenoxy]methyl]benzoic acid
CID 126261892
2-[(4E)-4-[(3,4-dimethoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetic acid
CID 6491916
methyl 2-[(4E)-4-[(3-chloro-4-methoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetate
CID 6490231
3-[[2-methoxy-4-[[1-[2-(4-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 3433209
2-[(4E)-4-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide
CID 126229198
3-benzyl-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]imidazolidine-2,4-dione
CID 4076719
4-[[4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-iodophenoxy]methyl]benzoic acid
CID 126245172
N-(2-methoxyphenyl)-2-[(4E)-4-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide
CID 126246862
methyl 2-[4-[(E)-[1-[(4-chlorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]acetate
CID 22779333
4-[[2-ethoxy-4-[(Z)-[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 92929224

Frequently Asked Questions

What is the IUPAC name of 4-[[2-methoxy-4-[(E)-[1-(2-methoxy-2-oxoethyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[2-methoxy-4-[(E)-[1-(2-methoxy-2-oxoethyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid (CID 6084401) is 4-[[2-methoxy-4-[(E)-[1-(2-methoxy-2-oxoethyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-methoxy-4-[(E)-[1-(2-methoxy-2-oxoethyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[2-methoxy-4-[(E)-[1-(2-methoxy-2-oxoethyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid is COC(=O)CN1C(=O)N/C(=C/c2ccc(OCc3ccc(C(=O)O)cc3)c(OC)c2)C1=O.
What is the InChIKey of 4-[[2-methoxy-4-[(E)-[1-(2-methoxy-2-oxoethyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid?
The InChIKey is KWXGWNGGKDPBRG-CXUHLZMHSA-N. The full InChI is InChI=1S/C22H20N2O8/c1-30-18-10-14(9-16-20(26)24(22(29)23-16)11-19(25)31-2)5-8-17(18)32-12-13-3-6-15(7-4-13)21(27)28/h3-10H,11-12H2,1-2H3,(H,23,29)(H,27,28)/b16-9+.
What are the key properties of 4-[[2-methoxy-4-[(E)-[1-(2-methoxy-2-oxoethyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid?
4-[[2-methoxy-4-[(E)-[1-(2-methoxy-2-oxoethyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid has a molecular weight of 440.41 g/mol, XLogP of 2.04, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-methoxy-4-[(E)-[1-(2-methoxy-2-oxoethyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 6084401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).