3-(3-chlorophenyl)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]imidazolidine-2,4-dione

C22H22ClN3O4 — CID 1004687

IUPAC3-(3-chlorophenyl)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]imidazolidine-2,4-dione
SMILESCOc1cc(N2CCCC2)c(OC)cc1C=C1NC(=O)N(c2cccc(Cl)c2)C1=O
InChIInChI=1S/C22H22ClN3O4/c1-29-19-13-18(25-8-3-4-9-25)20(30-2)11-14(19)10-17-21(27)26(22(28)24-17)16-7-5-6-15(23)12-16/h5-7,10-13H,3-4,8-9H2,1-2H3,(H,24,28)
InChIKeyFCLMQVQZZHAGMW-UHFFFAOYSA-N
MW427.89 g/mol
LogP4.05
Rot. Bonds5

About 3-(3-chlorophenyl)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]imidazolidine-2,4-dione

3-(3-chlorophenyl)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]imidazolidine-2,4-dione (PubChem CID 1004687) has the molecular formula C22H22ClN3O4 and a molecular weight of 427.89 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]imidazolidine-2,4-dione.

Molecular Properties

Compound Name3-(3-chlorophenyl)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]imidazolidine-2,4-dione
PubChem CID1004687
Molecular FormulaC22H22ClN3O4
Molecular Weight427.89 g/mol
Exact Mass427.13
IUPAC Name3-(3-chlorophenyl)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]imidazolidine-2,4-dione
SMILESCOc1cc(N2CCCC2)c(OC)cc1C=C1NC(=O)N(c2cccc(Cl)c2)C1=O
InChIInChI=1S/C22H22ClN3O4/c1-29-19-13-18(25-8-3-4-9-25)20(30-2)11-14(19)10-17-21(27)26(22(28)24-17)16-7-5-6-15(23)12-16/h5-7,10-13H,3-4,8-9H2,1-2H3,(H,24,28)
InChIKeyFCLMQVQZZHAGMW-UHFFFAOYSA-N
XLogP4.05
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.89
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', '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-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-1-(3-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 126098254
(5E)-3-(3-chlorophenyl)-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]imidazolidine-2,4-dione
CID 5431191
(5Z)-3-[(4-chlorophenyl)methyl]-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]imidazolidine-2,4-dione
CID 126103105
(5Z)-3-benzyl-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]imidazolidine-2,4-dione
CID 6535657
3-(3-chlorophenyl)-5-[(2-methyl-4-piperidin-1-ylphenyl)methylidene]imidazolidine-2,4-dione
CID 1004315
(5Z)-5-[(5-chloro-2-methoxyphenyl)methylidene]-3-phenylimidazolidine-2,4-dione
CID 2177854
(5E)-3-(3-chlorophenyl)-5-[(2-methoxy-5-nitrophenyl)methylidene]imidazolidine-2,4-dione
CID 126080475
(5E)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]imidazolidine-2,4-dione
CID 751973
3-(3-chlorophenyl)-5-[(2-ethoxyphenyl)methylidene]imidazolidine-2,4-dione
CID 4038187
(5E)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione
CID 126401065
5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126113282
methyl 2-[5-bromo-4-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]acetate
CID 21234076

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]imidazolidine-2,4-dione?
The IUPAC name of 3-(3-chlorophenyl)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]imidazolidine-2,4-dione (CID 1004687) is 3-(3-chlorophenyl)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]imidazolidine-2,4-dione.
What is the SMILES notation for 3-(3-chlorophenyl)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]imidazolidine-2,4-dione?
The canonical SMILES for 3-(3-chlorophenyl)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]imidazolidine-2,4-dione is COc1cc(N2CCCC2)c(OC)cc1C=C1NC(=O)N(c2cccc(Cl)c2)C1=O.
What is the InChIKey of 3-(3-chlorophenyl)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]imidazolidine-2,4-dione?
The InChIKey is FCLMQVQZZHAGMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O4/c1-29-19-13-18(25-8-3-4-9-25)20(30-2)11-14(19)10-17-21(27)26(22(28)24-17)16-7-5-6-15(23)12-16/h5-7,10-13H,3-4,8-9H2,1-2H3,(H,24,28).
What are the key properties of 3-(3-chlorophenyl)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]imidazolidine-2,4-dione?
3-(3-chlorophenyl)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]imidazolidine-2,4-dione has a molecular weight of 427.89 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]imidazolidine-2,4-dione is sourced from PubChem (CID 1004687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).