4-[5-[(Z)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]furan-2-yl]-2-chlorobenzoic acid

C22H15ClN2O5 — CID 126204116

IUPAC4-[5-[(Z)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]furan-2-yl]-2-chlorobenzoic acid
SMILESO=C(O)c1ccc(-c2ccc(/C=C3\NC(=O)N(Cc4ccccc4)C3=O)o2)cc1Cl
InChIInChI=1S/C22H15ClN2O5/c23-17-10-14(6-8-16(17)21(27)28)19-9-7-15(30-19)11-18-20(26)25(22(29)24-18)12-13-4-2-1-3-5-13/h1-11H,12H2,(H,24,29)(H,27,28)/b18-11-
InChIKeyREHSJGOBIOYYSV-WQRHYEAKSA-N
MW422.82 g/mol
LogP4.39
Rot. Bonds5

About 4-[5-[(Z)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]furan-2-yl]-2-chlorobenzoic acid

4-[5-[(Z)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]furan-2-yl]-2-chlorobenzoic acid (PubChem CID 126204116) has the molecular formula C22H15ClN2O5 and a molecular weight of 422.82 g/mol. Its IUPAC name is 4-[5-[(Z)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]furan-2-yl]-2-chlorobenzoic acid.

Molecular Properties

Compound Name4-[5-[(Z)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]furan-2-yl]-2-chlorobenzoic acid
PubChem CID126204116
Molecular FormulaC22H15ClN2O5
Molecular Weight422.82 g/mol
Exact Mass422.07
IUPAC Name4-[5-[(Z)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]furan-2-yl]-2-chlorobenzoic acid
SMILESO=C(O)c1ccc(-c2ccc(/C=C3\NC(=O)N(Cc4ccccc4)C3=O)o2)cc1Cl
InChIInChI=1S/C22H15ClN2O5/c23-17-10-14(6-8-16(17)21(27)28)19-9-7-15(30-19)11-18-20(26)25(22(29)24-18)12-13-4-2-1-3-5-13/h1-11H,12H2,(H,24,29)(H,27,28)/b18-11-
InChIKeyREHSJGOBIOYYSV-WQRHYEAKSA-N
XLogP4.39
TPSA99.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.82
LogP ≤ 54.39
H-Bond Donors ≤ 52
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

2-chloro-4-[5-[[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 1005332
2-chloro-5-[5-[[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 3604096
4-[5-[(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]furan-2-yl]benzoic acid
CID 146482864
(5Z)-3-benzyl-5-[(5-phenylfuran-2-yl)methylidene]imidazolidine-2,4-dione
CID 126203245
3-benzyl-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]imidazolidine-2,4-dione
CID 1209510
3-[5-[(Z)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]furan-2-yl]benzoate
CID 7321399
2-chloro-4-[5-[(E)-[1-[2-(4-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 126025418
(5E)-5-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione
CID 126236673
2-chloro-5-[5-[(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]furan-2-yl]benzoic acid
CID 4639444
5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-[(4-chlorophenyl)methyl]imidazolidine-2,4-dione
CID 5225466
3-[5-[(Z)-[1-[(3-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 126248233
4-[5-[(Z)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]furan-2-yl]-3-methylbenzoic acid
CID 7325155

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(Z)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]furan-2-yl]-2-chlorobenzoic acid?
The IUPAC name of 4-[5-[(Z)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]furan-2-yl]-2-chlorobenzoic acid (CID 126204116) is 4-[5-[(Z)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]furan-2-yl]-2-chlorobenzoic acid.
What is the SMILES notation for 4-[5-[(Z)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]furan-2-yl]-2-chlorobenzoic acid?
The canonical SMILES for 4-[5-[(Z)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]furan-2-yl]-2-chlorobenzoic acid is O=C(O)c1ccc(-c2ccc(/C=C3\NC(=O)N(Cc4ccccc4)C3=O)o2)cc1Cl.
What is the InChIKey of 4-[5-[(Z)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]furan-2-yl]-2-chlorobenzoic acid?
The InChIKey is REHSJGOBIOYYSV-WQRHYEAKSA-N. The full InChI is InChI=1S/C22H15ClN2O5/c23-17-10-14(6-8-16(17)21(27)28)19-9-7-15(30-19)11-18-20(26)25(22(29)24-18)12-13-4-2-1-3-5-13/h1-11H,12H2,(H,24,29)(H,27,28)/b18-11-.
What are the key properties of 4-[5-[(Z)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]furan-2-yl]-2-chlorobenzoic acid?
4-[5-[(Z)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]furan-2-yl]-2-chlorobenzoic acid has a molecular weight of 422.82 g/mol, XLogP of 4.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(Z)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]furan-2-yl]-2-chlorobenzoic acid is sourced from PubChem (CID 126204116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).