3-[5-[[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid

C22H15ClN2O5 — CID 2937738

IUPAC3-[5-[[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid
SMILESCc1c(C(=O)O)cccc1-c1ccc(C=C2NC(=O)N(c3cccc(Cl)c3)C2=O)o1
InChIInChI=1S/C22H15ClN2O5/c1-12-16(6-3-7-17(12)21(27)28)19-9-8-15(30-19)11-18-20(26)25(22(29)24-18)14-5-2-4-13(23)10-14/h2-11H,1H3,(H,24,29)(H,27,28)
InChIKeyDDHQZBSPQJJTFK-UHFFFAOYSA-N
MW422.82 g/mol
LogP4.70
Rot. Bonds4

About 3-[5-[[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid

3-[5-[[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid (PubChem CID 2937738) has the molecular formula C22H15ClN2O5 and a molecular weight of 422.82 g/mol. Its IUPAC name is 3-[5-[[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[5-[[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid
PubChem CID2937738
Molecular FormulaC22H15ClN2O5
Molecular Weight422.82 g/mol
Exact Mass422.07
IUPAC Name3-[5-[[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid
SMILESCc1c(C(=O)O)cccc1-c1ccc(C=C2NC(=O)N(c3cccc(Cl)c3)C2=O)o1
InChIInChI=1S/C22H15ClN2O5/c1-12-16(6-3-7-17(12)21(27)28)19-9-8-15(30-19)11-18-20(26)25(22(29)24-18)14-5-2-4-13(23)10-14/h2-11H,1H3,(H,24,29)(H,27,28)
InChIKeyDDHQZBSPQJJTFK-UHFFFAOYSA-N
XLogP4.70
TPSA99.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.82
LogP ≤ 54.70
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

3-[5-[(E)-(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]furan-2-yl]-2-methylbenzoic acid
CID 1308083
3-(3-chlorophenyl)-5-[(5-methylfuran-2-yl)methylidene]imidazolidine-2,4-dione
CID 2938312
methyl 4-[5-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]-3-methylbenzoate
CID 2188210
2-chloro-5-[5-[(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]furan-2-yl]benzoic acid
CID 4639444
(5E)-3-(3-chlorophenyl)-5-[[5-(3-fluorophenyl)furan-2-yl]methylidene]imidazolidine-2,4-dione
CID 126094600
2-[5-[(Z)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 99902074
3-[5-[[1-(2,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid
CID 3671199
(5Z)-5-[(5-methylfuran-2-yl)methylidene]-3-phenylimidazolidine-2,4-dione
CID 2177655
(5E)-5-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-3-phenylimidazolidine-2,4-dione
CID 126017600
(5E)-5-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-3-(4-chlorophenyl)imidazolidine-2,4-dione
CID 126246526
4-[5-[(E)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-3-methylbenzoic acid
CID 126205735
(5E)-5-[[5-(3-bromophenyl)furan-2-yl]methylidene]-3-(4-chlorophenyl)imidazolidine-2,4-dione
CID 126250715

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid?
The IUPAC name of 3-[5-[[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid (CID 2937738) is 3-[5-[[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid.
What is the SMILES notation for 3-[5-[[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid?
The canonical SMILES for 3-[5-[[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid is Cc1c(C(=O)O)cccc1-c1ccc(C=C2NC(=O)N(c3cccc(Cl)c3)C2=O)o1.
What is the InChIKey of 3-[5-[[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid?
The InChIKey is DDHQZBSPQJJTFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClN2O5/c1-12-16(6-3-7-17(12)21(27)28)19-9-8-15(30-19)11-18-20(26)25(22(29)24-18)14-5-2-4-13(23)10-14/h2-11H,1H3,(H,24,29)(H,27,28).
What are the key properties of 3-[5-[[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid?
3-[5-[[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid has a molecular weight of 422.82 g/mol, XLogP of 4.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid is sourced from PubChem (CID 2937738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).