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

C28H25N3O6 — CID 126236197

IUPAC4-[[4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid
SMILESCCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccc(OCc3ccc(C(=O)O)cc3)cc2)C1=O
InChIInChI=1S/C28H25N3O6/c1-2-20-5-3-4-6-23(20)29-25(32)16-31-26(33)24(30-28(31)36)15-18-9-13-22(14-10-18)37-17-19-7-11-21(12-8-19)27(34)35/h3-15H,2,16-17H2,1H3,(H,29,32)(H,30,36)(H,34,35)/b24-15+
InChIKeyBHIRGULGVQRBPE-BUVRLJJBSA-N
MW499.52 g/mol
LogP4.06
Rot. Bonds9

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

4-[[4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid (PubChem CID 126236197) has the molecular formula C28H25N3O6 and a molecular weight of 499.52 g/mol. Its IUPAC name is 4-[[4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid
PubChem CID126236197
Molecular FormulaC28H25N3O6
Molecular Weight499.52 g/mol
Exact Mass499.17
IUPAC Name4-[[4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid
SMILESCCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccc(OCc3ccc(C(=O)O)cc3)cc2)C1=O
InChIInChI=1S/C28H25N3O6/c1-2-20-5-3-4-6-23(20)29-25(32)16-31-26(33)24(30-28(31)36)15-18-9-13-22(14-10-18)37-17-19-7-11-21(12-8-19)27(34)35/h3-15H,2,16-17H2,1H3,(H,29,32)(H,30,36)(H,34,35)/b24-15+
InChIKeyBHIRGULGVQRBPE-BUVRLJJBSA-N
XLogP4.06
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.52
LogP ≤ 54.06
H-Bond Donors ≤ 53
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

N-(2-ethylphenyl)-2-[(4E)-4-[[4-[(4-iodophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide
CID 126244386
N-(2-ethylphenyl)-2-[(4E)-4-[[4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide
CID 126234066
4-[[4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-iodophenoxy]methyl]benzoic acid
CID 126245172
4-[[2-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 126246547
2-[4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid
CID 126228887
N-(2-ethylphenyl)-2-[(4E)-4-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide
CID 126236656
4-[[1-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]naphthalen-2-yl]oxymethyl]benzoic acid
CID 126252287
2-[(4E)-4-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-ethylphenyl)acetamide
CID 126236347
N-(2-ethylphenyl)-2-[(4E)-4-[[3-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide
CID 126243475
N-(2-methoxyphenyl)-2-[(4E)-4-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide
CID 126236866
4-[[2-[(Z)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 24789806
4-[[4-[(E)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-iodophenoxy]methyl]benzoic acid
CID 126208756

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid (CID 126236197) is 4-[[4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid is CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccc(OCc3ccc(C(=O)O)cc3)cc2)C1=O.
What is the InChIKey of 4-[[4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid?
The InChIKey is BHIRGULGVQRBPE-BUVRLJJBSA-N. The full InChI is InChI=1S/C28H25N3O6/c1-2-20-5-3-4-6-23(20)29-25(32)16-31-26(33)24(30-28(31)36)15-18-9-13-22(14-10-18)37-17-19-7-11-21(12-8-19)27(34)35/h3-15H,2,16-17H2,1H3,(H,29,32)(H,30,36)(H,34,35)/b24-15+.
What are the key properties of 4-[[4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid?
4-[[4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid has a molecular weight of 499.52 g/mol, XLogP of 4.06, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 126236197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).