methyl 4-[(Z)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]benzoate

C18H13ClN2O4 — CID 2188784

IUPACmethyl 4-[(Z)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(/C=C2\NC(=O)N(c3cccc(Cl)c3)C2=O)cc1
InChIInChI=1S/C18H13ClN2O4/c1-25-17(23)12-7-5-11(6-8-12)9-15-16(22)21(18(24)20-15)14-4-2-3-13(19)10-14/h2-10H,1H3,(H,20,24)/b15-9-
InChIKeyUVQOOGWSBCOCDV-DHDCSXOGSA-N
MW356.77 g/mol
LogP3.22
Rot. Bonds3

About methyl 4-[(Z)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]benzoate

methyl 4-[(Z)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]benzoate (PubChem CID 2188784) has the molecular formula C18H13ClN2O4 and a molecular weight of 356.77 g/mol. Its IUPAC name is methyl 4-[(Z)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(Z)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]benzoate
PubChem CID2188784
Molecular FormulaC18H13ClN2O4
Molecular Weight356.77 g/mol
Exact Mass356.06
IUPAC Namemethyl 4-[(Z)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(/C=C2\NC(=O)N(c3cccc(Cl)c3)C2=O)cc1
InChIInChI=1S/C18H13ClN2O4/c1-25-17(23)12-7-5-11(6-8-12)9-15-16(22)21(18(24)20-15)14-4-2-3-13(19)10-14/h2-10H,1H3,(H,20,24)/b15-9-
InChIKeyUVQOOGWSBCOCDV-DHDCSXOGSA-N
XLogP3.22
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.77
LogP ≤ 53.22
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'}

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Related Compounds

methyl 2-[4-[[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate
CID 2937503
methyl 3-[3-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoate
CID 126071878
methyl 4-[5-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]-3-methylbenzoate
CID 2188210
3-(3-chlorophenyl)-5-[[4-(dimethylamino)phenyl]methylidene]imidazolidine-2,4-dione
CID 3374568
2-[4-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid
CID 21214144
(5E)-3-(3-chlorophenyl)-5-[(3-fluorophenyl)methylidene]imidazolidine-2,4-dione
CID 751927
(5Z)-3-(3-chlorophenyl)-5-[(3-fluorophenyl)methylidene]imidazolidine-2,4-dione
CID 2190076
ethyl 4-[3-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 126109321
(5Z)-3-(3-chlorophenyl)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]imidazolidine-2,4-dione
CID 6520407
(5Z)-3-(3-chlorophenyl)-5-(thiophen-3-ylmethylidene)imidazolidine-2,4-dione
CID 5400771
4-[[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]benzoic acid
CID 900674
4-[[2-chloro-4-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126075091

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(Z)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]benzoate?
The IUPAC name of methyl 4-[(Z)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]benzoate (CID 2188784) is methyl 4-[(Z)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]benzoate.
What is the SMILES notation for methyl 4-[(Z)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]benzoate?
The canonical SMILES for methyl 4-[(Z)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]benzoate is COC(=O)c1ccc(/C=C2\NC(=O)N(c3cccc(Cl)c3)C2=O)cc1.
What is the InChIKey of methyl 4-[(Z)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]benzoate?
The InChIKey is UVQOOGWSBCOCDV-DHDCSXOGSA-N. The full InChI is InChI=1S/C18H13ClN2O4/c1-25-17(23)12-7-5-11(6-8-12)9-15-16(22)21(18(24)20-15)14-4-2-3-13(19)10-14/h2-10H,1H3,(H,20,24)/b15-9-.
What are the key properties of methyl 4-[(Z)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]benzoate?
methyl 4-[(Z)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]benzoate has a molecular weight of 356.77 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(Z)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]benzoate is sourced from PubChem (CID 2188784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).