3-[5-[(E)-(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]furan-2-yl]-2-methylbenzoic acid

C22H16N2O5 — CID 1308083

IUPAC3-[5-[(E)-(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]furan-2-yl]-2-methylbenzoic acid
SMILESCc1c(C(=O)O)cccc1-c1ccc(/C=C2/NC(=O)N(c3ccccc3)C2=O)o1
InChIInChI=1S/C22H16N2O5/c1-13-16(8-5-9-17(13)21(26)27)19-11-10-15(29-19)12-18-20(25)24(22(28)23-18)14-6-3-2-4-7-14/h2-12H,1H3,(H,23,28)(H,26,27)/b18-12+
InChIKeyBOOSVHLICMMPFN-LDADJPATSA-N
MW388.38 g/mol
LogP4.05
Rot. Bonds4

About 3-[5-[(E)-(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]furan-2-yl]-2-methylbenzoic acid

3-[5-[(E)-(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]furan-2-yl]-2-methylbenzoic acid (PubChem CID 1308083) has the molecular formula C22H16N2O5 and a molecular weight of 388.38 g/mol. Its IUPAC name is 3-[5-[(E)-(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]furan-2-yl]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[5-[(E)-(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]furan-2-yl]-2-methylbenzoic acid
PubChem CID1308083
Molecular FormulaC22H16N2O5
Molecular Weight388.38 g/mol
Exact Mass388.11
IUPAC Name3-[5-[(E)-(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]furan-2-yl]-2-methylbenzoic acid
SMILESCc1c(C(=O)O)cccc1-c1ccc(/C=C2/NC(=O)N(c3ccccc3)C2=O)o1
InChIInChI=1S/C22H16N2O5/c1-13-16(8-5-9-17(13)21(26)27)19-11-10-15(29-19)12-18-20(25)24(22(28)23-18)14-6-3-2-4-7-14/h2-12H,1H3,(H,23,28)(H,26,27)/b18-12+
InChIKeyBOOSVHLICMMPFN-LDADJPATSA-N
XLogP4.05
TPSA99.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.38
LogP ≤ 54.05
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-[[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid
CID 2937738
2-chloro-5-[5-[(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]furan-2-yl]benzoic acid
CID 4639444
(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
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-[(E)-[1-(2-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid
CID 1006718
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
methyl 4-[5-[(E)-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]-3-methylbenzoate
CID 2188210
3-[5-[(Z)-[3-(2,5-dimethylpyrrol-1-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid
CID 5296272
3-[5-[(E)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid
CID 2293472
methyl 3-[5-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]furan-2-yl]-2-methylbenzoate
CID 126065123
3-[5-[(E)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid
CID 1232300

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(E)-(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]furan-2-yl]-2-methylbenzoic acid?
The IUPAC name of 3-[5-[(E)-(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]furan-2-yl]-2-methylbenzoic acid (CID 1308083) is 3-[5-[(E)-(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]furan-2-yl]-2-methylbenzoic acid.
What is the SMILES notation for 3-[5-[(E)-(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]furan-2-yl]-2-methylbenzoic acid?
The canonical SMILES for 3-[5-[(E)-(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]furan-2-yl]-2-methylbenzoic acid is Cc1c(C(=O)O)cccc1-c1ccc(/C=C2/NC(=O)N(c3ccccc3)C2=O)o1.
What is the InChIKey of 3-[5-[(E)-(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]furan-2-yl]-2-methylbenzoic acid?
The InChIKey is BOOSVHLICMMPFN-LDADJPATSA-N. The full InChI is InChI=1S/C22H16N2O5/c1-13-16(8-5-9-17(13)21(26)27)19-11-10-15(29-19)12-18-20(25)24(22(28)23-18)14-6-3-2-4-7-14/h2-12H,1H3,(H,23,28)(H,26,27)/b18-12+.
What are the key properties of 3-[5-[(E)-(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]furan-2-yl]-2-methylbenzoic acid?
3-[5-[(E)-(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]furan-2-yl]-2-methylbenzoic acid has a molecular weight of 388.38 g/mol, XLogP of 4.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(E)-(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]furan-2-yl]-2-methylbenzoic acid is sourced from PubChem (CID 1308083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).