methyl 4-[5-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]-3-methylbenzoate

C23H17ClN2O5 — CID 2188210

IUPACmethyl 4-[5-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]-3-methylbenzoate
SMILESCOC(=O)c1ccc(-c2ccc(/C=C3/NC(=O)N(c4cccc(Cl)c4)C3=O)o2)c(C)c1
InChIInChI=1S/C23H17ClN2O5/c1-13-10-14(22(28)30-2)6-8-18(13)20-9-7-17(31-20)12-19-21(27)26(23(29)25-19)16-5-3-4-15(24)11-16/h3-12H,1-2H3,(H,25,29)/b19-12+
InChIKeyMTVXMXBHBLXYBN-XDHOZWIPSA-N
MW436.85 g/mol
LogP4.79
Rot. Bonds4

About methyl 4-[5-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]-3-methylbenzoate

methyl 4-[5-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]-3-methylbenzoate (PubChem CID 2188210) has the molecular formula C23H17ClN2O5 and a molecular weight of 436.85 g/mol. Its IUPAC name is methyl 4-[5-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-[5-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]-3-methylbenzoate
PubChem CID2188210
Molecular FormulaC23H17ClN2O5
Molecular Weight436.85 g/mol
Exact Mass436.08
IUPAC Namemethyl 4-[5-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]-3-methylbenzoate
SMILESCOC(=O)c1ccc(-c2ccc(/C=C3/NC(=O)N(c4cccc(Cl)c4)C3=O)o2)c(C)c1
InChIInChI=1S/C23H17ClN2O5/c1-13-10-14(22(28)30-2)6-8-18(13)20-9-7-17(31-20)12-19-21(27)26(23(29)25-19)16-5-3-4-15(24)11-16/h3-12H,1-2H3,(H,25,29)/b19-12+
InChIKeyMTVXMXBHBLXYBN-XDHOZWIPSA-N
XLogP4.79
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.85
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[5-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]-3-methylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[(Z)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]benzoate
CID 2188784
3-[5-[[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid
CID 2937738
3-(3-chlorophenyl)-5-[(5-methylfuran-2-yl)methylidene]imidazolidine-2,4-dione
CID 2938312
methyl 3-[3-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoate
CID 126071878
4-[5-[(E)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-3-methylbenzoic acid
CID 126205735
methyl 4-[5-[(E)-[1-(2-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]-3-methylbenzoate
CID 126250432
(5E)-3-(3-chlorophenyl)-5-[[5-(3-fluorophenyl)furan-2-yl]methylidene]imidazolidine-2,4-dione
CID 126094600
4-[5-[(Z)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]furan-2-yl]-3-methylbenzoic acid
CID 7325155
3-[5-[(E)-(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]furan-2-yl]-2-methylbenzoic acid
CID 1308083
methyl 4-[5-[[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate
CID 1395472
methyl 4-chloro-3-[5-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate
CID 126007986
methyl 4-[5-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-3-methylbenzoate
CID 126376200

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]-3-methylbenzoate?
The IUPAC name of methyl 4-[5-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]-3-methylbenzoate (CID 2188210) is methyl 4-[5-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]-3-methylbenzoate.
What is the SMILES notation for methyl 4-[5-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]-3-methylbenzoate?
The canonical SMILES for methyl 4-[5-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]-3-methylbenzoate is COC(=O)c1ccc(-c2ccc(/C=C3/NC(=O)N(c4cccc(Cl)c4)C3=O)o2)c(C)c1.
What is the InChIKey of methyl 4-[5-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]-3-methylbenzoate?
The InChIKey is MTVXMXBHBLXYBN-XDHOZWIPSA-N. The full InChI is InChI=1S/C23H17ClN2O5/c1-13-10-14(22(28)30-2)6-8-18(13)20-9-7-17(31-20)12-19-21(27)26(23(29)25-19)16-5-3-4-15(24)11-16/h3-12H,1-2H3,(H,25,29)/b19-12+.
What are the key properties of methyl 4-[5-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]-3-methylbenzoate?
methyl 4-[5-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]-3-methylbenzoate has a molecular weight of 436.85 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]-3-methylbenzoate is sourced from PubChem (CID 2188210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).