4-methyl-3-[5-[(E)-[(2,3,4,5,6-pentafluorophenyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid

C19H11F5N2O3 — CID 7324073

IUPAC4-methyl-3-[5-[(E)-[(2,3,4,5,6-pentafluorophenyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
SMILESCc1ccc(C(=O)O)cc1-c1ccc(/C=N/Nc2c(F)c(F)c(F)c(F)c2F)o1
InChIInChI=1S/C19H11F5N2O3/c1-8-2-3-9(19(27)28)6-11(8)12-5-4-10(29-12)7-25-26-18-16(23)14(21)13(20)15(22)17(18)24/h2-7,26H,1H3,(H,27,28)/b25-7+
InChIKeyPZYSKMVLTLYQHD-JRXWSOMVSA-N
MW410.30 g/mol
LogP5.09
Rot. Bonds5

About 4-methyl-3-[5-[(E)-[(2,3,4,5,6-pentafluorophenyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid

4-methyl-3-[5-[(E)-[(2,3,4,5,6-pentafluorophenyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 7324073) has the molecular formula C19H11F5N2O3 and a molecular weight of 410.30 g/mol. Its IUPAC name is 4-methyl-3-[5-[(E)-[(2,3,4,5,6-pentafluorophenyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name4-methyl-3-[5-[(E)-[(2,3,4,5,6-pentafluorophenyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
PubChem CID7324073
Molecular FormulaC19H11F5N2O3
Molecular Weight410.30 g/mol
Exact Mass410.07
IUPAC Name4-methyl-3-[5-[(E)-[(2,3,4,5,6-pentafluorophenyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
SMILESCc1ccc(C(=O)O)cc1-c1ccc(/C=N/Nc2c(F)c(F)c(F)c(F)c2F)o1
InChIInChI=1S/C19H11F5N2O3/c1-8-2-3-9(19(27)28)6-11(8)12-5-4-10(29-12)7-25-26-18-16(23)14(21)13(20)15(22)17(18)24/h2-7,26H,1H3,(H,27,28)/b25-7+
InChIKeyPZYSKMVLTLYQHD-JRXWSOMVSA-N
XLogP5.09
TPSA74.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.30
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'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-methyl-3-[5-[(E)-[(2,3,4,5,6-pentafluorophenyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid?
The IUPAC name of 4-methyl-3-[5-[(E)-[(2,3,4,5,6-pentafluorophenyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid (CID 7324073) is 4-methyl-3-[5-[(E)-[(2,3,4,5,6-pentafluorophenyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 4-methyl-3-[5-[(E)-[(2,3,4,5,6-pentafluorophenyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 4-methyl-3-[5-[(E)-[(2,3,4,5,6-pentafluorophenyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid is Cc1ccc(C(=O)O)cc1-c1ccc(/C=N/Nc2c(F)c(F)c(F)c(F)c2F)o1.
What is the InChIKey of 4-methyl-3-[5-[(E)-[(2,3,4,5,6-pentafluorophenyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid?
The InChIKey is PZYSKMVLTLYQHD-JRXWSOMVSA-N. The full InChI is InChI=1S/C19H11F5N2O3/c1-8-2-3-9(19(27)28)6-11(8)12-5-4-10(29-12)7-25-26-18-16(23)14(21)13(20)15(22)17(18)24/h2-7,26H,1H3,(H,27,28)/b25-7+.
What are the key properties of 4-methyl-3-[5-[(E)-[(2,3,4,5,6-pentafluorophenyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid?
4-methyl-3-[5-[(E)-[(2,3,4,5,6-pentafluorophenyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid has a molecular weight of 410.30 g/mol, XLogP of 5.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[5-[(E)-[(2,3,4,5,6-pentafluorophenyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 7324073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).