4-chloro-3-[5-[(1Z)-1-(2,5-dioxoimidazolidin-4-ylidene)-2-(4-fluorophenyl)ethyl]furan-2-yl]benzoic acid

C22H14ClFN2O5 — CID 69331304

IUPAC4-chloro-3-[5-[(1Z)-1-(2,5-dioxoimidazolidin-4-ylidene)-2-(4-fluorophenyl)ethyl]furan-2-yl]benzoic acid
SMILESO=C1NC(=O)/C(=C(\Cc2ccc(F)cc2)c2ccc(-c3cc(C(=O)O)ccc3Cl)o2)N1
InChIInChI=1S/C22H14ClFN2O5/c23-16-6-3-12(21(28)29)10-14(16)17-7-8-18(31-17)15(19-20(27)26-22(30)25-19)9-11-1-4-13(24)5-2-11/h1-8,10H,9H2,(H,28,29)(H2,25,26,27,30)/b19-15-
InChIKeyLJRYYHCVRRVPKY-CYVLTUHYSA-N
MW440.81 g/mol
LogP4.23
Rot. Bonds5

About 4-chloro-3-[5-[(1Z)-1-(2,5-dioxoimidazolidin-4-ylidene)-2-(4-fluorophenyl)ethyl]furan-2-yl]benzoic acid

4-chloro-3-[5-[(1Z)-1-(2,5-dioxoimidazolidin-4-ylidene)-2-(4-fluorophenyl)ethyl]furan-2-yl]benzoic acid (PubChem CID 69331304) has the molecular formula C22H14ClFN2O5 and a molecular weight of 440.81 g/mol. Its IUPAC name is 4-chloro-3-[5-[(1Z)-1-(2,5-dioxoimidazolidin-4-ylidene)-2-(4-fluorophenyl)ethyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[5-[(1Z)-1-(2,5-dioxoimidazolidin-4-ylidene)-2-(4-fluorophenyl)ethyl]furan-2-yl]benzoic acid
PubChem CID69331304
Molecular FormulaC22H14ClFN2O5
Molecular Weight440.81 g/mol
Exact Mass440.06
IUPAC Name4-chloro-3-[5-[(1Z)-1-(2,5-dioxoimidazolidin-4-ylidene)-2-(4-fluorophenyl)ethyl]furan-2-yl]benzoic acid
SMILESO=C1NC(=O)/C(=C(\Cc2ccc(F)cc2)c2ccc(-c3cc(C(=O)O)ccc3Cl)o2)N1
InChIInChI=1S/C22H14ClFN2O5/c23-16-6-3-12(21(28)29)10-14(16)17-7-8-18(31-17)15(19-20(27)26-22(30)25-19)9-11-1-4-13(24)5-2-11/h1-8,10H,9H2,(H,28,29)(H2,25,26,27,30)/b19-15-
InChIKeyLJRYYHCVRRVPKY-CYVLTUHYSA-N
XLogP4.23
TPSA108.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.81
LogP ≤ 54.23
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 4-chloro-3-[5-[(1Z)-1-(2,5-dioxoimidazolidin-4-ylidene)-2-(4-fluorophenyl)ethyl]furan-2-yl]benzoic acid?
The IUPAC name of 4-chloro-3-[5-[(1Z)-1-(2,5-dioxoimidazolidin-4-ylidene)-2-(4-fluorophenyl)ethyl]furan-2-yl]benzoic acid (CID 69331304) is 4-chloro-3-[5-[(1Z)-1-(2,5-dioxoimidazolidin-4-ylidene)-2-(4-fluorophenyl)ethyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 4-chloro-3-[5-[(1Z)-1-(2,5-dioxoimidazolidin-4-ylidene)-2-(4-fluorophenyl)ethyl]furan-2-yl]benzoic acid?
The canonical SMILES for 4-chloro-3-[5-[(1Z)-1-(2,5-dioxoimidazolidin-4-ylidene)-2-(4-fluorophenyl)ethyl]furan-2-yl]benzoic acid is O=C1NC(=O)/C(=C(\Cc2ccc(F)cc2)c2ccc(-c3cc(C(=O)O)ccc3Cl)o2)N1.
What is the InChIKey of 4-chloro-3-[5-[(1Z)-1-(2,5-dioxoimidazolidin-4-ylidene)-2-(4-fluorophenyl)ethyl]furan-2-yl]benzoic acid?
The InChIKey is LJRYYHCVRRVPKY-CYVLTUHYSA-N. The full InChI is InChI=1S/C22H14ClFN2O5/c23-16-6-3-12(21(28)29)10-14(16)17-7-8-18(31-17)15(19-20(27)26-22(30)25-19)9-11-1-4-13(24)5-2-11/h1-8,10H,9H2,(H,28,29)(H2,25,26,27,30)/b19-15-.
What are the key properties of 4-chloro-3-[5-[(1Z)-1-(2,5-dioxoimidazolidin-4-ylidene)-2-(4-fluorophenyl)ethyl]furan-2-yl]benzoic acid?
4-chloro-3-[5-[(1Z)-1-(2,5-dioxoimidazolidin-4-ylidene)-2-(4-fluorophenyl)ethyl]furan-2-yl]benzoic acid has a molecular weight of 440.81 g/mol, XLogP of 4.23, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[5-[(1Z)-1-(2,5-dioxoimidazolidin-4-ylidene)-2-(4-fluorophenyl)ethyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 69331304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).