(5E)-3-benzyl-5-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]imidazolidine-2,4-dione

C21H17ClN2O4 — CID 126250873

IUPAC(5E)-3-benzyl-5-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]imidazolidine-2,4-dione
SMILESC#CCOc1c(Cl)cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)cc1OC
InChIInChI=1S/C21H17ClN2O4/c1-3-9-28-19-16(22)10-15(12-18(19)27-2)11-17-20(25)24(21(26)23-17)13-14-7-5-4-6-8-14/h1,4-8,10-12H,9,13H2,2H3,(H,23,26)/b17-11+
InChIKeyHICSTZGSAXESFV-GZTJUZNOSA-N
MW396.83 g/mol
LogP3.45
Rot. Bonds6

About (5E)-3-benzyl-5-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]imidazolidine-2,4-dione

(5E)-3-benzyl-5-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]imidazolidine-2,4-dione (PubChem CID 126250873) has the molecular formula C21H17ClN2O4 and a molecular weight of 396.83 g/mol. Its IUPAC name is (5E)-3-benzyl-5-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-3-benzyl-5-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]imidazolidine-2,4-dione
PubChem CID126250873
Molecular FormulaC21H17ClN2O4
Molecular Weight396.83 g/mol
Exact Mass396.09
IUPAC Name(5E)-3-benzyl-5-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]imidazolidine-2,4-dione
SMILESC#CCOc1c(Cl)cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)cc1OC
InChIInChI=1S/C21H17ClN2O4/c1-3-9-28-19-16(22)10-15(12-18(19)27-2)11-17-20(25)24(21(26)23-17)13-14-7-5-4-6-8-14/h1,4-8,10-12H,9,13H2,2H3,(H,23,26)/b17-11+
InChIKeyHICSTZGSAXESFV-GZTJUZNOSA-N
XLogP3.45
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.83
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5E)-5-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-ethylimidazolidine-2,4-dione
CID 126245208
(5E)-3-benzyl-5-[[4-[(2R)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylidene]imidazolidine-2,4-dione
CID 126229691
2-[4-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-chloro-6-methoxyphenoxy]-N-phenylacetamide
CID 126245228
3-benzyl-5-[(3-chloro-4-methoxyphenyl)methylidene]imidazolidine-2,4-dione
CID 4084865
(5E)-3-benzyl-5-[(3-chloro-4-methoxyphenyl)methylidene]imidazolidine-2,4-dione
CID 6006049
(5E)-5-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-3-propylimidazolidine-2,4-dione
CID 126239201
(5Z)-3-benzyl-5-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylidene]imidazolidine-2,4-dione
CID 126201974
(5E)-5-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2280155
(5Z)-3-benzyl-5-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]imidazolidine-2,4-dione
CID 126252247
methyl 2-[2-chloro-6-methoxy-4-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate
CID 126248806
(5E)-5-[[3-chloro-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 126079810
(5Z)-3-benzyl-5-[(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]imidazolidine-2,4-dione
CID 126213188

Frequently Asked Questions

What is the IUPAC name of (5E)-3-benzyl-5-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]imidazolidine-2,4-dione?
The IUPAC name of (5E)-3-benzyl-5-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]imidazolidine-2,4-dione (CID 126250873) is (5E)-3-benzyl-5-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]imidazolidine-2,4-dione.
What is the SMILES notation for (5E)-3-benzyl-5-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]imidazolidine-2,4-dione?
The canonical SMILES for (5E)-3-benzyl-5-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]imidazolidine-2,4-dione is C#CCOc1c(Cl)cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)cc1OC.
What is the InChIKey of (5E)-3-benzyl-5-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]imidazolidine-2,4-dione?
The InChIKey is HICSTZGSAXESFV-GZTJUZNOSA-N. The full InChI is InChI=1S/C21H17ClN2O4/c1-3-9-28-19-16(22)10-15(12-18(19)27-2)11-17-20(25)24(21(26)23-17)13-14-7-5-4-6-8-14/h1,4-8,10-12H,9,13H2,2H3,(H,23,26)/b17-11+.
What are the key properties of (5E)-3-benzyl-5-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]imidazolidine-2,4-dione?
(5E)-3-benzyl-5-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]imidazolidine-2,4-dione has a molecular weight of 396.83 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-benzyl-5-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]imidazolidine-2,4-dione is sourced from PubChem (CID 126250873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).