(5E)-3-[(2-fluorophenyl)methyl]-5-[[1-(4-methoxyphenyl)pyrrol-3-yl]methylidene]imidazolidine-2,4-dione

C22H18FN3O3 — CID 50855649

IUPAC(5E)-3-[(2-fluorophenyl)methyl]-5-[[1-(4-methoxyphenyl)pyrrol-3-yl]methylidene]imidazolidine-2,4-dione
SMILESCOc1ccc(-n2ccc(/C=C3/NC(=O)N(Cc4ccccc4F)C3=O)c2)cc1
InChIInChI=1S/C22H18FN3O3/c1-29-18-8-6-17(7-9-18)25-11-10-15(13-25)12-20-21(27)26(22(28)24-20)14-16-4-2-3-5-19(16)23/h2-13H,14H2,1H3,(H,24,28)/b20-12+
InChIKeySYASTXMIEKEYBV-UDWIEESQSA-N
MW391.40 g/mol
LogP3.72
Rot. Bonds5

About (5E)-3-[(2-fluorophenyl)methyl]-5-[[1-(4-methoxyphenyl)pyrrol-3-yl]methylidene]imidazolidine-2,4-dione

(5E)-3-[(2-fluorophenyl)methyl]-5-[[1-(4-methoxyphenyl)pyrrol-3-yl]methylidene]imidazolidine-2,4-dione (PubChem CID 50855649) has the molecular formula C22H18FN3O3 and a molecular weight of 391.40 g/mol. Its IUPAC name is (5E)-3-[(2-fluorophenyl)methyl]-5-[[1-(4-methoxyphenyl)pyrrol-3-yl]methylidene]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-3-[(2-fluorophenyl)methyl]-5-[[1-(4-methoxyphenyl)pyrrol-3-yl]methylidene]imidazolidine-2,4-dione
PubChem CID50855649
Molecular FormulaC22H18FN3O3
Molecular Weight391.40 g/mol
Exact Mass391.13
IUPAC Name(5E)-3-[(2-fluorophenyl)methyl]-5-[[1-(4-methoxyphenyl)pyrrol-3-yl]methylidene]imidazolidine-2,4-dione
SMILESCOc1ccc(-n2ccc(/C=C3/NC(=O)N(Cc4ccccc4F)C3=O)c2)cc1
InChIInChI=1S/C22H18FN3O3/c1-29-18-8-6-17(7-9-18)25-11-10-15(13-25)12-20-21(27)26(22(28)24-20)14-16-4-2-3-5-19(16)23/h2-13H,14H2,1H3,(H,24,28)/b20-12+
InChIKeySYASTXMIEKEYBV-UDWIEESQSA-N
XLogP3.72
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.40
LogP ≤ 53.72
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

(5E)-3-[(2-chlorophenyl)methyl]-5-[[1-(4-methoxyphenyl)pyrrol-3-yl]methylidene]imidazolidine-2,4-dione
CID 50855636
(5Z)-3-[(2-fluorophenyl)methyl]-5-[(4-propan-2-yloxyphenyl)methylidene]imidazolidine-2,4-dione
CID 92955324
(5Z)-3-[(2-fluorophenyl)methyl]-5-[(3-hydroxy-4-methoxyphenyl)methylidene]imidazolidine-2,4-dione
CID 900298
(5Z)-3-[(2-fluorophenyl)methyl]-5-[(3-methylphenyl)methylidene]imidazolidine-2,4-dione
CID 900295
(5E)-3-[(2-fluorophenyl)methyl]-5-[[4-(naphthalen-2-ylmethoxy)phenyl]methylidene]imidazolidine-2,4-dione
CID 126073883
(5Z)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 1005281
(5Z)-3-[(2-fluorophenyl)methyl]-5-[(4-methoxy-3-nitrophenyl)methylidene]imidazolidine-2,4-dione
CID 2188994
5-[(2,6-dimethylphenyl)methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 68654624
(5Z)-5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 2188404
3-[(2-fluorophenyl)methyl]-5-[(2-hydroxy-3-methoxyphenyl)methylidene]imidazolidine-2,4-dione
CID 3345892
5-[(2,4-dimethoxy-3-methylphenyl)methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 2938431
(5E)-3-[(2-fluorophenyl)methyl]-5-[[3-(trifluoromethyl)phenyl]methylidene]imidazolidine-2,4-dione
CID 2187981

Frequently Asked Questions

What is the IUPAC name of (5E)-3-[(2-fluorophenyl)methyl]-5-[[1-(4-methoxyphenyl)pyrrol-3-yl]methylidene]imidazolidine-2,4-dione?
The IUPAC name of (5E)-3-[(2-fluorophenyl)methyl]-5-[[1-(4-methoxyphenyl)pyrrol-3-yl]methylidene]imidazolidine-2,4-dione (CID 50855649) is (5E)-3-[(2-fluorophenyl)methyl]-5-[[1-(4-methoxyphenyl)pyrrol-3-yl]methylidene]imidazolidine-2,4-dione.
What is the SMILES notation for (5E)-3-[(2-fluorophenyl)methyl]-5-[[1-(4-methoxyphenyl)pyrrol-3-yl]methylidene]imidazolidine-2,4-dione?
The canonical SMILES for (5E)-3-[(2-fluorophenyl)methyl]-5-[[1-(4-methoxyphenyl)pyrrol-3-yl]methylidene]imidazolidine-2,4-dione is COc1ccc(-n2ccc(/C=C3/NC(=O)N(Cc4ccccc4F)C3=O)c2)cc1.
What is the InChIKey of (5E)-3-[(2-fluorophenyl)methyl]-5-[[1-(4-methoxyphenyl)pyrrol-3-yl]methylidene]imidazolidine-2,4-dione?
The InChIKey is SYASTXMIEKEYBV-UDWIEESQSA-N. The full InChI is InChI=1S/C22H18FN3O3/c1-29-18-8-6-17(7-9-18)25-11-10-15(13-25)12-20-21(27)26(22(28)24-20)14-16-4-2-3-5-19(16)23/h2-13H,14H2,1H3,(H,24,28)/b20-12+.
What are the key properties of (5E)-3-[(2-fluorophenyl)methyl]-5-[[1-(4-methoxyphenyl)pyrrol-3-yl]methylidene]imidazolidine-2,4-dione?
(5E)-3-[(2-fluorophenyl)methyl]-5-[[1-(4-methoxyphenyl)pyrrol-3-yl]methylidene]imidazolidine-2,4-dione has a molecular weight of 391.40 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-[(2-fluorophenyl)methyl]-5-[[1-(4-methoxyphenyl)pyrrol-3-yl]methylidene]imidazolidine-2,4-dione is sourced from PubChem (CID 50855649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).