2-[4-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-chloro-6-methoxyphenoxy]-N-phenylacetamide

C26H22ClN3O5 — CID 126245228

IUPAC2-[4-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-chloro-6-methoxyphenoxy]-N-phenylacetamide
SMILESCOc1cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)cc(Cl)c1OCC(=O)Nc1ccccc1
InChIInChI=1S/C26H22ClN3O5/c1-34-22-14-18(12-20(27)24(22)35-16-23(31)28-19-10-6-3-7-11-19)13-21-25(32)30(26(33)29-21)15-17-8-4-2-5-9-17/h2-14H,15-16H2,1H3,(H,28,31)(H,29,33)/b21-13+
InChIKeyFQLIGYGTZWMXNA-FYJGNVAPSA-N
MW491.93 g/mol
LogP4.46
Rot. Bonds8

About 2-[4-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-chloro-6-methoxyphenoxy]-N-phenylacetamide

2-[4-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-chloro-6-methoxyphenoxy]-N-phenylacetamide (PubChem CID 126245228) has the molecular formula C26H22ClN3O5 and a molecular weight of 491.93 g/mol. Its IUPAC name is 2-[4-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-chloro-6-methoxyphenoxy]-N-phenylacetamide.

Molecular Properties

Compound Name2-[4-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-chloro-6-methoxyphenoxy]-N-phenylacetamide
PubChem CID126245228
Molecular FormulaC26H22ClN3O5
Molecular Weight491.93 g/mol
Exact Mass491.12
IUPAC Name2-[4-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-chloro-6-methoxyphenoxy]-N-phenylacetamide
SMILESCOc1cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)cc(Cl)c1OCC(=O)Nc1ccccc1
InChIInChI=1S/C26H22ClN3O5/c1-34-22-14-18(12-20(27)24(22)35-16-23(31)28-19-10-6-3-7-11-19)13-21-25(32)30(26(33)29-21)15-17-8-4-2-5-9-17/h2-14H,15-16H2,1H3,(H,28,31)(H,29,33)/b21-13+
InChIKeyFQLIGYGTZWMXNA-FYJGNVAPSA-N
XLogP4.46
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.93
LogP ≤ 54.46
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

2-[2-chloro-6-ethoxy-4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]-N-phenylacetamide
CID 126234834
2-[2-chloro-4-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]-6-ethoxyphenoxy]-N-phenylacetamide
CID 126146492
2-[(4E)-4-[[3-chloro-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide
CID 126021985
methyl 2-[2-chloro-6-methoxy-4-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate
CID 126248806
(5E)-3-benzyl-5-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]imidazolidine-2,4-dione
CID 126250873
methyl 5-[[(4Z)-4-[[4-(2-anilino-2-oxoethoxy)-3-iodo-5-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 126405936
2-[2-chloro-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-6-methoxyphenoxy]-N-phenylacetamide
CID 2937458
2-[(4Z)-4-[[4-[(2R)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-phenylacetamide
CID 41301263
methyl 2-[4-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-bromo-6-chlorophenoxy]acetate
CID 126238997
2-[(4E)-4-[[4-(2-anilino-2-oxoethoxy)-3-chloro-5-ethoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide
CID 126218354
2-[(5E)-5-[[4-(2-anilino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126151095
(5E)-5-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-ethylimidazolidine-2,4-dione
CID 126245208

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-chloro-6-methoxyphenoxy]-N-phenylacetamide?
The IUPAC name of 2-[4-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-chloro-6-methoxyphenoxy]-N-phenylacetamide (CID 126245228) is 2-[4-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-chloro-6-methoxyphenoxy]-N-phenylacetamide.
What is the SMILES notation for 2-[4-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-chloro-6-methoxyphenoxy]-N-phenylacetamide?
The canonical SMILES for 2-[4-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-chloro-6-methoxyphenoxy]-N-phenylacetamide is COc1cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)cc(Cl)c1OCC(=O)Nc1ccccc1.
What is the InChIKey of 2-[4-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-chloro-6-methoxyphenoxy]-N-phenylacetamide?
The InChIKey is FQLIGYGTZWMXNA-FYJGNVAPSA-N. The full InChI is InChI=1S/C26H22ClN3O5/c1-34-22-14-18(12-20(27)24(22)35-16-23(31)28-19-10-6-3-7-11-19)13-21-25(32)30(26(33)29-21)15-17-8-4-2-5-9-17/h2-14H,15-16H2,1H3,(H,28,31)(H,29,33)/b21-13+.
What are the key properties of 2-[4-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-chloro-6-methoxyphenoxy]-N-phenylacetamide?
2-[4-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-chloro-6-methoxyphenoxy]-N-phenylacetamide has a molecular weight of 491.93 g/mol, XLogP of 4.46, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-chloro-6-methoxyphenoxy]-N-phenylacetamide is sourced from PubChem (CID 126245228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).