4-chloro-3-[5-[(E)-[[2-[3-(trifluoromethyl)phenyl]acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid

C21H14ClF3N2O4 — CID 6878893

IUPAC4-chloro-3-[5-[(E)-[[2-[3-(trifluoromethyl)phenyl]acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
SMILESO=C(Cc1cccc(C(F)(F)F)c1)N/N=C/c1ccc(-c2cc(C(=O)O)ccc2Cl)o1
InChIInChI=1S/C21H14ClF3N2O4/c22-17-6-4-13(20(29)30)10-16(17)18-7-5-15(31-18)11-26-27-19(28)9-12-2-1-3-14(8-12)21(23,24)25/h1-8,10-11H,9H2,(H,27,28)(H,29,30)/b26-11+
InChIKeyRRCFHXOMCZSCAQ-KBKYJPHKSA-N
MW450.80 g/mol
LogP5.01
Rot. Bonds6

About 4-chloro-3-[5-[(E)-[[2-[3-(trifluoromethyl)phenyl]acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid

4-chloro-3-[5-[(E)-[[2-[3-(trifluoromethyl)phenyl]acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 6878893) has the molecular formula C21H14ClF3N2O4 and a molecular weight of 450.80 g/mol. Its IUPAC name is 4-chloro-3-[5-[(E)-[[2-[3-(trifluoromethyl)phenyl]acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[5-[(E)-[[2-[3-(trifluoromethyl)phenyl]acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
PubChem CID6878893
Molecular FormulaC21H14ClF3N2O4
Molecular Weight450.80 g/mol
Exact Mass450.06
IUPAC Name4-chloro-3-[5-[(E)-[[2-[3-(trifluoromethyl)phenyl]acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
SMILESO=C(Cc1cccc(C(F)(F)F)c1)N/N=C/c1ccc(-c2cc(C(=O)O)ccc2Cl)o1
InChIInChI=1S/C21H14ClF3N2O4/c22-17-6-4-13(20(29)30)10-16(17)18-7-5-15(31-18)11-26-27-19(28)9-12-2-1-3-14(8-12)21(23,24)25/h1-8,10-11H,9H2,(H,27,28)(H,29,30)/b26-11+
InChIKeyRRCFHXOMCZSCAQ-KBKYJPHKSA-N
XLogP5.01
TPSA91.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.80
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[5-[(E)-[[2-[3-(trifluoromethyl)phenyl]acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid?
The IUPAC name of 4-chloro-3-[5-[(E)-[[2-[3-(trifluoromethyl)phenyl]acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid (CID 6878893) is 4-chloro-3-[5-[(E)-[[2-[3-(trifluoromethyl)phenyl]acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 4-chloro-3-[5-[(E)-[[2-[3-(trifluoromethyl)phenyl]acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 4-chloro-3-[5-[(E)-[[2-[3-(trifluoromethyl)phenyl]acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid is O=C(Cc1cccc(C(F)(F)F)c1)N/N=C/c1ccc(-c2cc(C(=O)O)ccc2Cl)o1.
What is the InChIKey of 4-chloro-3-[5-[(E)-[[2-[3-(trifluoromethyl)phenyl]acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid?
The InChIKey is RRCFHXOMCZSCAQ-KBKYJPHKSA-N. The full InChI is InChI=1S/C21H14ClF3N2O4/c22-17-6-4-13(20(29)30)10-16(17)18-7-5-15(31-18)11-26-27-19(28)9-12-2-1-3-14(8-12)21(23,24)25/h1-8,10-11H,9H2,(H,27,28)(H,29,30)/b26-11+.
What are the key properties of 4-chloro-3-[5-[(E)-[[2-[3-(trifluoromethyl)phenyl]acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid?
4-chloro-3-[5-[(E)-[[2-[3-(trifluoromethyl)phenyl]acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid has a molecular weight of 450.80 g/mol, XLogP of 5.01, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[5-[(E)-[[2-[3-(trifluoromethyl)phenyl]acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 6878893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).