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

C21H12Cl2N2O5 — CID 69330416

IUPAC2-chloro-5-[5-[(3-chlorophenyl)-(2,5-dioxoimidazolidin-4-ylidene)methyl]furan-2-yl]benzoic acid
SMILESO=C1NC(=O)C(=C(c2cccc(Cl)c2)c2ccc(-c3ccc(Cl)c(C(=O)O)c3)o2)N1
InChIInChI=1S/C21H12Cl2N2O5/c22-12-3-1-2-11(8-12)17(18-19(26)25-21(29)24-18)16-7-6-15(30-16)10-4-5-14(23)13(9-10)20(27)28/h1-9H,(H,27,28)(H2,24,25,26,29)
InChIKeyHEGISLUYPMTFCK-UHFFFAOYSA-N
MW443.24 g/mol
LogP4.55
Rot. Bonds4

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

2-chloro-5-[5-[(3-chlorophenyl)-(2,5-dioxoimidazolidin-4-ylidene)methyl]furan-2-yl]benzoic acid (PubChem CID 69330416) has the molecular formula C21H12Cl2N2O5 and a molecular weight of 443.24 g/mol. Its IUPAC name is 2-chloro-5-[5-[(3-chlorophenyl)-(2,5-dioxoimidazolidin-4-ylidene)methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[5-[(3-chlorophenyl)-(2,5-dioxoimidazolidin-4-ylidene)methyl]furan-2-yl]benzoic acid
PubChem CID69330416
Molecular FormulaC21H12Cl2N2O5
Molecular Weight443.24 g/mol
Exact Mass442.01
IUPAC Name2-chloro-5-[5-[(3-chlorophenyl)-(2,5-dioxoimidazolidin-4-ylidene)methyl]furan-2-yl]benzoic acid
SMILESO=C1NC(=O)C(=C(c2cccc(Cl)c2)c2ccc(-c3ccc(Cl)c(C(=O)O)c3)o2)N1
InChIInChI=1S/C21H12Cl2N2O5/c22-12-3-1-2-11(8-12)17(18-19(26)25-21(29)24-18)16-7-6-15(30-16)10-4-5-14(23)13(9-10)20(27)28/h1-9H,(H,27,28)(H2,24,25,26,29)
InChIKeyHEGISLUYPMTFCK-UHFFFAOYSA-N
XLogP4.55
TPSA108.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.24
LogP ≤ 54.55
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[5-[(3-chlorophenyl)-(2,5-dioxoimidazolidin-4-ylidene)methyl]furan-2-yl]benzoic acid?
The IUPAC name of 2-chloro-5-[5-[(3-chlorophenyl)-(2,5-dioxoimidazolidin-4-ylidene)methyl]furan-2-yl]benzoic acid (CID 69330416) is 2-chloro-5-[5-[(3-chlorophenyl)-(2,5-dioxoimidazolidin-4-ylidene)methyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[5-[(3-chlorophenyl)-(2,5-dioxoimidazolidin-4-ylidene)methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 2-chloro-5-[5-[(3-chlorophenyl)-(2,5-dioxoimidazolidin-4-ylidene)methyl]furan-2-yl]benzoic acid is O=C1NC(=O)C(=C(c2cccc(Cl)c2)c2ccc(-c3ccc(Cl)c(C(=O)O)c3)o2)N1.
What is the InChIKey of 2-chloro-5-[5-[(3-chlorophenyl)-(2,5-dioxoimidazolidin-4-ylidene)methyl]furan-2-yl]benzoic acid?
The InChIKey is HEGISLUYPMTFCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12Cl2N2O5/c22-12-3-1-2-11(8-12)17(18-19(26)25-21(29)24-18)16-7-6-15(30-16)10-4-5-14(23)13(9-10)20(27)28/h1-9H,(H,27,28)(H2,24,25,26,29).
What are the key properties of 2-chloro-5-[5-[(3-chlorophenyl)-(2,5-dioxoimidazolidin-4-ylidene)methyl]furan-2-yl]benzoic acid?
2-chloro-5-[5-[(3-chlorophenyl)-(2,5-dioxoimidazolidin-4-ylidene)methyl]furan-2-yl]benzoic acid has a molecular weight of 443.24 g/mol, XLogP of 4.55, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[5-[(3-chlorophenyl)-(2,5-dioxoimidazolidin-4-ylidene)methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 69330416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).