4-chloro-3-[5-[[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid

C22H14ClFN2O5 — CID 1308766

IUPAC4-chloro-3-[5-[[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid
SMILESO=C(O)c1ccc(Cl)c(-c2ccc(C=C3NC(=O)N(Cc4ccccc4F)C3=O)o2)c1
InChIInChI=1S/C22H14ClFN2O5/c23-16-7-5-12(21(28)29)9-15(16)19-8-6-14(31-19)10-18-20(27)26(22(30)25-18)11-13-3-1-2-4-17(13)24/h1-10H,11H2,(H,25,30)(H,28,29)
InChIKeyDOLGBNSHCVNTMI-UHFFFAOYSA-N
MW440.81 g/mol
LogP4.53
Rot. Bonds5

About 4-chloro-3-[5-[[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid

4-chloro-3-[5-[[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 1308766) has the molecular formula C22H14ClFN2O5 and a molecular weight of 440.81 g/mol. Its IUPAC name is 4-chloro-3-[5-[[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[5-[[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid
PubChem CID1308766
Molecular FormulaC22H14ClFN2O5
Molecular Weight440.81 g/mol
Exact Mass440.06
IUPAC Name4-chloro-3-[5-[[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid
SMILESO=C(O)c1ccc(Cl)c(-c2ccc(C=C3NC(=O)N(Cc4ccccc4F)C3=O)o2)c1
InChIInChI=1S/C22H14ClFN2O5/c23-16-7-5-12(21(28)29)9-15(16)19-8-6-14(31-19)10-18-20(27)26(22(30)25-18)11-13-3-1-2-4-17(13)24/h1-10H,11H2,(H,25,30)(H,28,29)
InChIKeyDOLGBNSHCVNTMI-UHFFFAOYSA-N
XLogP4.53
TPSA99.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.81
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_G(7)', '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-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 126079832
4-chloro-3-[5-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 126229004
2-chloro-4-[5-[[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 1005332
4-[5-[(Z)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]furan-2-yl]-3-methylbenzoic acid
CID 7325155
4-chloro-3-[5-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]furan-2-yl]benzoate
CID 7341547
5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 1021159
4-[5-[(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]furan-2-yl]benzoic acid
CID 146482864
(5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-3-[(2-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124664257
(5E)-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 2190759
4-[5-[(Z)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]furan-2-yl]-2-chlorobenzoic acid
CID 126204116
(5E)-5-[(2-chlorophenyl)methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 126110932
(5E)-5-[(2-chloro-6-fluorophenyl)methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 126078723

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[5-[[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid?
The IUPAC name of 4-chloro-3-[5-[[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid (CID 1308766) is 4-chloro-3-[5-[[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 4-chloro-3-[5-[[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 4-chloro-3-[5-[[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid is O=C(O)c1ccc(Cl)c(-c2ccc(C=C3NC(=O)N(Cc4ccccc4F)C3=O)o2)c1.
What is the InChIKey of 4-chloro-3-[5-[[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid?
The InChIKey is DOLGBNSHCVNTMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClFN2O5/c23-16-7-5-12(21(28)29)9-15(16)19-8-6-14(31-19)10-18-20(27)26(22(30)25-18)11-13-3-1-2-4-17(13)24/h1-10H,11H2,(H,25,30)(H,28,29).
What are the key properties of 4-chloro-3-[5-[[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid?
4-chloro-3-[5-[[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid has a molecular weight of 440.81 g/mol, XLogP of 4.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[5-[[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 1308766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).