2-chloro-5-[5-[(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]furan-2-yl]benzoic acid

C21H13ClN2O5 — CID 4639444

IUPAC2-chloro-5-[5-[(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]furan-2-yl]benzoic acid
SMILESO=C(O)c1cc(-c2ccc(C=C3NC(=O)N(c4ccccc4)C3=O)o2)ccc1Cl
InChIInChI=1S/C21H13ClN2O5/c22-16-8-6-12(10-15(16)20(26)27)18-9-7-14(29-18)11-17-19(25)24(21(28)23-17)13-4-2-1-3-5-13/h1-11H,(H,23,28)(H,26,27)
InChIKeyQBCJHAKYAHFFKF-UHFFFAOYSA-N
MW408.80 g/mol
LogP4.40
Rot. Bonds4

About 2-chloro-5-[5-[(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]furan-2-yl]benzoic acid

2-chloro-5-[5-[(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]furan-2-yl]benzoic acid (PubChem CID 4639444) has the molecular formula C21H13ClN2O5 and a molecular weight of 408.80 g/mol. Its IUPAC name is 2-chloro-5-[5-[(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[5-[(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]furan-2-yl]benzoic acid
PubChem CID4639444
Molecular FormulaC21H13ClN2O5
Molecular Weight408.80 g/mol
Exact Mass408.05
IUPAC Name2-chloro-5-[5-[(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]furan-2-yl]benzoic acid
SMILESO=C(O)c1cc(-c2ccc(C=C3NC(=O)N(c4ccccc4)C3=O)o2)ccc1Cl
InChIInChI=1S/C21H13ClN2O5/c22-16-8-6-12(10-15(16)20(26)27)18-9-7-14(29-18)11-17-19(25)24(21(28)23-17)13-4-2-1-3-5-13/h1-11H,(H,23,28)(H,26,27)
InChIKeyQBCJHAKYAHFFKF-UHFFFAOYSA-N
XLogP4.40
TPSA99.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.80
LogP ≤ 54.40
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

2-chloro-5-[5-[(4,6-dioxo-1,3-diphenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoic acid
CID 50873501
2-chloro-5-[5-[[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 3604096
3-[5-[(E)-(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]furan-2-yl]-2-methylbenzoic acid
CID 1308083
4-[5-[(Z)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]furan-2-yl]-2-chlorobenzoic acid
CID 126204116
3-[5-[[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid
CID 2937738
5-[5-[[1-(3-carboxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]-2-chlorobenzoic acid
CID 4566532
(5E)-5-[[5-(3-bromophenyl)furan-2-yl]methylidene]-3-(4-chlorophenyl)imidazolidine-2,4-dione
CID 126250715
(5E)-3-(3-chlorophenyl)-5-[[5-(3-fluorophenyl)furan-2-yl]methylidene]imidazolidine-2,4-dione
CID 126094600
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-[(E)-[1-(3-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 5342377
(5Z)-5-[(5-methylfuran-2-yl)methylidene]-3-phenylimidazolidine-2,4-dione
CID 2177655
2-chloro-5-[5-[(E)-[1-(4-methylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 92898695

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[5-[(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]furan-2-yl]benzoic acid?
The IUPAC name of 2-chloro-5-[5-[(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]furan-2-yl]benzoic acid (CID 4639444) is 2-chloro-5-[5-[(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[5-[(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 2-chloro-5-[5-[(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]furan-2-yl]benzoic acid is O=C(O)c1cc(-c2ccc(C=C3NC(=O)N(c4ccccc4)C3=O)o2)ccc1Cl.
What is the InChIKey of 2-chloro-5-[5-[(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]furan-2-yl]benzoic acid?
The InChIKey is QBCJHAKYAHFFKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClN2O5/c22-16-8-6-12(10-15(16)20(26)27)18-9-7-14(29-18)11-17-19(25)24(21(28)23-17)13-4-2-1-3-5-13/h1-11H,(H,23,28)(H,26,27).
What are the key properties of 2-chloro-5-[5-[(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]furan-2-yl]benzoic acid?
2-chloro-5-[5-[(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]furan-2-yl]benzoic acid has a molecular weight of 408.80 g/mol, XLogP of 4.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[5-[(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 4639444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).