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

C25H22ClN3O4 — CID 126071878

IUPACmethyl 3-[3-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(-n2c(C)cc(/C=C3/NC(=O)N(c4cccc(Cl)c4)C3=O)c2C)c1
InChIInChI=1S/C25H22ClN3O4/c1-14-8-9-17(24(31)33-4)12-22(14)28-15(2)10-18(16(28)3)11-21-23(30)29(25(32)27-21)20-7-5-6-19(26)13-20/h5-13H,1-4H3,(H,27,32)/b21-11+
InChIKeyIXBCWCKUCSWQSV-SRZZPIQSSA-N
MW463.92 g/mol
LogP4.94
Rot. Bonds4

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

methyl 3-[3-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoate (PubChem CID 126071878) has the molecular formula C25H22ClN3O4 and a molecular weight of 463.92 g/mol. Its IUPAC name is methyl 3-[3-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[3-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoate
PubChem CID126071878
Molecular FormulaC25H22ClN3O4
Molecular Weight463.92 g/mol
Exact Mass463.13
IUPAC Namemethyl 3-[3-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(-n2c(C)cc(/C=C3/NC(=O)N(c4cccc(Cl)c4)C3=O)c2C)c1
InChIInChI=1S/C25H22ClN3O4/c1-14-8-9-17(24(31)33-4)12-22(14)28-15(2)10-18(16(28)3)11-21-23(30)29(25(32)27-21)20-7-5-6-19(26)13-20/h5-13H,1-4H3,(H,27,32)/b21-11+
InChIKeyIXBCWCKUCSWQSV-SRZZPIQSSA-N
XLogP4.94
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.92
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'ene_rhod_F(8)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenylimidazolidine-2,4-dione
CID 126016068
ethyl 4-[3-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 126109321
(5E)-3-(3-chlorophenyl)-5-[[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]imidazolidine-2,4-dione
CID 126074585
methyl 4-[(Z)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]benzoate
CID 2188784
(5E)-3-(3-chlorophenyl)-5-[[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]imidazolidine-2,4-dione
CID 126074062
3-(3-chlorophenyl)-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]imidazolidine-2,4-dione
CID 3553310
methyl 3-[2,5-dimethyl-3-[(E)-[1-[(3-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]-4-methylbenzoate
CID 126251577
methyl 3-[3-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoate
CID 126148006
(5Z)-3-(3-chlorophenyl)-5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]imidazolidine-2,4-dione
CID 46500101
(5E)-3-(3-chlorophenyl)-5-[(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylidene]imidazolidine-2,4-dione
CID 126071464
methyl 3-[3-[(E)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 126214674
(5E)-3-(3-chlorophenyl)-5-[[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]methylidene]imidazolidine-2,4-dione
CID 126077653

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoate?
The IUPAC name of methyl 3-[3-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoate (CID 126071878) is methyl 3-[3-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[3-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoate?
The canonical SMILES for methyl 3-[3-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoate is COC(=O)c1ccc(C)c(-n2c(C)cc(/C=C3/NC(=O)N(c4cccc(Cl)c4)C3=O)c2C)c1.
What is the InChIKey of methyl 3-[3-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoate?
The InChIKey is IXBCWCKUCSWQSV-SRZZPIQSSA-N. The full InChI is InChI=1S/C25H22ClN3O4/c1-14-8-9-17(24(31)33-4)12-22(14)28-15(2)10-18(16(28)3)11-21-23(30)29(25(32)27-21)20-7-5-6-19(26)13-20/h5-13H,1-4H3,(H,27,32)/b21-11+.
What are the key properties of methyl 3-[3-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoate?
methyl 3-[3-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoate has a molecular weight of 463.92 g/mol, XLogP of 4.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoate is sourced from PubChem (CID 126071878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).