(2R)-2-[4-[(Z)-[1-[2-(4-chloroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]propanoate

C22H19ClN3O7- — CID 2175604

IUPAC(2R)-2-[4-[(Z)-[1-[2-(4-chloroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]propanoate
SMILESCOc1cc(/C=C2\NC(=O)N(CC(=O)Nc3ccc(Cl)cc3)C2=O)ccc1O[C@H](C)C(=O)[O-]
InChIInChI=1S/C22H20ClN3O7/c1-12(21(29)30)33-17-8-3-13(10-18(17)32-2)9-16-20(28)26(22(31)25-16)11-19(27)24-15-6-4-14(23)5-7-15/h3-10,12H,11H2,1-2H3,(H,24,27)(H,25,31)(H,29,30)/p-1/b16-9-/t12-/m1/s1
InChIKeyDDTNAMOAFRUEJE-DZZSIBQASA-M
MW472.86 g/mol
LogP1.40
Rot. Bonds8

About (2R)-2-[4-[(Z)-[1-[2-(4-chloroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]propanoate

(2R)-2-[4-[(Z)-[1-[2-(4-chloroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]propanoate (PubChem CID 2175604) has the molecular formula C22H19ClN3O7- and a molecular weight of 472.86 g/mol. Its IUPAC name is (2R)-2-[4-[(Z)-[1-[2-(4-chloroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]propanoate.

Molecular Properties

Compound Name(2R)-2-[4-[(Z)-[1-[2-(4-chloroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]propanoate
PubChem CID2175604
Molecular FormulaC22H19ClN3O7-
Molecular Weight472.86 g/mol
Exact Mass472.09
IUPAC Name(2R)-2-[4-[(Z)-[1-[2-(4-chloroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]propanoate
SMILESCOc1cc(/C=C2\NC(=O)N(CC(=O)Nc3ccc(Cl)cc3)C2=O)ccc1O[C@H](C)C(=O)[O-]
InChIInChI=1S/C22H20ClN3O7/c1-12(21(29)30)33-17-8-3-13(10-18(17)32-2)9-16-20(28)26(22(31)25-16)11-19(27)24-15-6-4-14(23)5-7-15/h3-10,12H,11H2,1-2H3,(H,24,27)(H,25,31)(H,29,30)/p-1/b16-9-/t12-/m1/s1
InChIKeyDDTNAMOAFRUEJE-DZZSIBQASA-M
XLogP1.40
TPSA137.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.86
LogP ≤ 51.40
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

(2R)-2-[4-[(Z)-[1-(2-anilino-2-oxoethyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]propanoic acid
CID 126016097
2-[(4E)-4-[[4-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide
CID 126030388
(2R)-2-[2-methoxy-4-[(Z)-[1-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]propanoic acid
CID 126019746
2-[(4Z)-4-[[4-[(2R)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-chlorophenyl)acetamide
CID 41301315
2-[(4Z)-4-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide
CID 21216102
N-(4-chlorophenyl)-2-[4-[[3-(3-methoxyphenyl)phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide
CID 77425707
2-[(4Z)-4-[[4-[(2R)-butan-2-yl]oxy-3-chlorophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide
CID 126024998
2-[(5Z)-5-[[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-chlorophenyl)acetamide
CID 126159960
2-[(4Z)-4-[(4-chlorophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-phenylacetamide
CID 19256098
2-[(4Z)-4-[[4-[(2R)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-phenylacetamide
CID 41301263
2-[(4E)-4-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide
CID 126243712
2-[(4E)-4-[(3,4-dimethoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetic acid
CID 6491916

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[(Z)-[1-[2-(4-chloroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]propanoate?
The IUPAC name of (2R)-2-[4-[(Z)-[1-[2-(4-chloroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]propanoate (CID 2175604) is (2R)-2-[4-[(Z)-[1-[2-(4-chloroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]propanoate.
What is the SMILES notation for (2R)-2-[4-[(Z)-[1-[2-(4-chloroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]propanoate?
The canonical SMILES for (2R)-2-[4-[(Z)-[1-[2-(4-chloroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]propanoate is COc1cc(/C=C2\NC(=O)N(CC(=O)Nc3ccc(Cl)cc3)C2=O)ccc1O[C@H](C)C(=O)[O-].
What is the InChIKey of (2R)-2-[4-[(Z)-[1-[2-(4-chloroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]propanoate?
The InChIKey is DDTNAMOAFRUEJE-DZZSIBQASA-M. The full InChI is InChI=1S/C22H20ClN3O7/c1-12(21(29)30)33-17-8-3-13(10-18(17)32-2)9-16-20(28)26(22(31)25-16)11-19(27)24-15-6-4-14(23)5-7-15/h3-10,12H,11H2,1-2H3,(H,24,27)(H,25,31)(H,29,30)/p-1/b16-9-/t12-/m1/s1.
What are the key properties of (2R)-2-[4-[(Z)-[1-[2-(4-chloroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]propanoate?
(2R)-2-[4-[(Z)-[1-[2-(4-chloroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]propanoate has a molecular weight of 472.86 g/mol, XLogP of 1.40, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[(Z)-[1-[2-(4-chloroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]propanoate is sourced from PubChem (CID 2175604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).