3-[[2-chloro-4-[(E)-(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid

C25H19ClN2O6 — CID 126023126

IUPAC3-[[2-chloro-4-[(E)-(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid
SMILESCOc1cc(/C=C2/NC(=O)N(c3ccccc3)C2=O)cc(Cl)c1OCc1cccc(C(=O)O)c1
InChIInChI=1S/C25H19ClN2O6/c1-33-21-13-16(12-20-23(29)28(25(32)27-20)18-8-3-2-4-9-18)11-19(26)22(21)34-14-15-6-5-7-17(10-15)24(30)31/h2-13H,14H2,1H3,(H,27,32)(H,30,31)/b20-12+
InChIKeyDIFNOKJWPHXMFP-UDWIEESQSA-N
MW478.89 g/mol
LogP4.72
Rot. Bonds7

About 3-[[2-chloro-4-[(E)-(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid

3-[[2-chloro-4-[(E)-(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid (PubChem CID 126023126) has the molecular formula C25H19ClN2O6 and a molecular weight of 478.89 g/mol. Its IUPAC name is 3-[[2-chloro-4-[(E)-(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[2-chloro-4-[(E)-(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid
PubChem CID126023126
Molecular FormulaC25H19ClN2O6
Molecular Weight478.89 g/mol
Exact Mass478.09
IUPAC Name3-[[2-chloro-4-[(E)-(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid
SMILESCOc1cc(/C=C2/NC(=O)N(c3ccccc3)C2=O)cc(Cl)c1OCc1cccc(C(=O)O)c1
InChIInChI=1S/C25H19ClN2O6/c1-33-21-13-16(12-20-23(29)28(25(32)27-20)18-8-3-2-4-9-18)11-19(26)22(21)34-14-15-6-5-7-17(10-15)24(30)31/h2-13H,14H2,1H3,(H,27,32)(H,30,31)/b20-12+
InChIKeyDIFNOKJWPHXMFP-UDWIEESQSA-N
XLogP4.72
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.89
LogP ≤ 54.72
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'}

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Related Compounds

(5E)-5-[[3-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-phenylimidazolidine-2,4-dione
CID 126024584
3-[[2-chloro-6-methoxy-4-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 126199192
4-[[2-chloro-4-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126075091
3-[[4-[(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 3919260
3-[[2-chloro-4-[(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 988624
2-[2-chloro-4-[(Z)-(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]-6-methoxyphenoxy]acetic acid
CID 6518927
3-[[2-chloro-4-[(E)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126208582
3-[[2-bromo-4-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid
CID 126074836
(5E)-5-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-phenylimidazolidine-2,4-dione
CID 126027324
4-[[2-chloro-6-methoxy-4-[(E)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 126080052
(5E)-5-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-ethylimidazolidine-2,4-dione
CID 126245208
4-[[4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid
CID 126178535

Frequently Asked Questions

What is the IUPAC name of 3-[[2-chloro-4-[(E)-(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid?
The IUPAC name of 3-[[2-chloro-4-[(E)-(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid (CID 126023126) is 3-[[2-chloro-4-[(E)-(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid.
What is the SMILES notation for 3-[[2-chloro-4-[(E)-(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid?
The canonical SMILES for 3-[[2-chloro-4-[(E)-(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid is COc1cc(/C=C2/NC(=O)N(c3ccccc3)C2=O)cc(Cl)c1OCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[2-chloro-4-[(E)-(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid?
The InChIKey is DIFNOKJWPHXMFP-UDWIEESQSA-N. The full InChI is InChI=1S/C25H19ClN2O6/c1-33-21-13-16(12-20-23(29)28(25(32)27-20)18-8-3-2-4-9-18)11-19(26)22(21)34-14-15-6-5-7-17(10-15)24(30)31/h2-13H,14H2,1H3,(H,27,32)(H,30,31)/b20-12+.
What are the key properties of 3-[[2-chloro-4-[(E)-(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid?
3-[[2-chloro-4-[(E)-(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid has a molecular weight of 478.89 g/mol, XLogP of 4.72, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-chloro-4-[(E)-(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid is sourced from PubChem (CID 126023126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).