5-[4-[(Z)-N-aminocarbamohydrazonoyl]cyclohexyl]oxy-4-fluoro-2-methoxybenzoic acid

C15H21FN4O4 — CID 163395366

IUPAC5-[4-[(Z)-N-aminocarbamohydrazonoyl]cyclohexyl]oxy-4-fluoro-2-methoxybenzoic acid
SMILESCOc1cc(F)c(OC2CCC(/C(=N/N)NN)CC2)cc1C(=O)O
InChIInChI=1S/C15H21FN4O4/c1-23-12-7-11(16)13(6-10(12)15(21)22)24-9-4-2-8(3-5-9)14(19-17)20-18/h6-9H,2-5,17-18H2,1H3,(H,19,20)(H,21,22)
InChIKeyIBDMHZARVFNKJK-UHFFFAOYSA-N
MW340.36 g/mol
LogP1.21
Rot. Bonds5

About 5-[4-[(Z)-N-aminocarbamohydrazonoyl]cyclohexyl]oxy-4-fluoro-2-methoxybenzoic acid

5-[4-[(Z)-N-aminocarbamohydrazonoyl]cyclohexyl]oxy-4-fluoro-2-methoxybenzoic acid (PubChem CID 163395366) has the molecular formula C15H21FN4O4 and a molecular weight of 340.36 g/mol. Its IUPAC name is 5-[4-[(Z)-N-aminocarbamohydrazonoyl]cyclohexyl]oxy-4-fluoro-2-methoxybenzoic acid.

Molecular Properties

Compound Name5-[4-[(Z)-N-aminocarbamohydrazonoyl]cyclohexyl]oxy-4-fluoro-2-methoxybenzoic acid
PubChem CID163395366
Molecular FormulaC15H21FN4O4
Molecular Weight340.36 g/mol
Exact Mass340.15
IUPAC Name5-[4-[(Z)-N-aminocarbamohydrazonoyl]cyclohexyl]oxy-4-fluoro-2-methoxybenzoic acid
SMILESCOc1cc(F)c(OC2CCC(/C(=N/N)NN)CC2)cc1C(=O)O
InChIInChI=1S/C15H21FN4O4/c1-23-12-7-11(16)13(6-10(12)15(21)22)24-9-4-2-8(3-5-9)14(19-17)20-18/h6-9H,2-5,17-18H2,1H3,(H,19,20)(H,21,22)
InChIKeyIBDMHZARVFNKJK-UHFFFAOYSA-N
XLogP1.21
TPSA132.19 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 51.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-[4-[(Z)-N-aminocarbamohydrazonoyl]cyclohexyl]oxy-4-fluoro-2-methoxybenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(Z)-N-aminocarbamohydrazonoyl]cyclohexyl]oxy-4-fluoro-2-methoxybenzoic acid?
The IUPAC name of 5-[4-[(Z)-N-aminocarbamohydrazonoyl]cyclohexyl]oxy-4-fluoro-2-methoxybenzoic acid (CID 163395366) is 5-[4-[(Z)-N-aminocarbamohydrazonoyl]cyclohexyl]oxy-4-fluoro-2-methoxybenzoic acid.
What is the SMILES notation for 5-[4-[(Z)-N-aminocarbamohydrazonoyl]cyclohexyl]oxy-4-fluoro-2-methoxybenzoic acid?
The canonical SMILES for 5-[4-[(Z)-N-aminocarbamohydrazonoyl]cyclohexyl]oxy-4-fluoro-2-methoxybenzoic acid is COc1cc(F)c(OC2CCC(/C(=N/N)NN)CC2)cc1C(=O)O.
What is the InChIKey of 5-[4-[(Z)-N-aminocarbamohydrazonoyl]cyclohexyl]oxy-4-fluoro-2-methoxybenzoic acid?
The InChIKey is IBDMHZARVFNKJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN4O4/c1-23-12-7-11(16)13(6-10(12)15(21)22)24-9-4-2-8(3-5-9)14(19-17)20-18/h6-9H,2-5,17-18H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 5-[4-[(Z)-N-aminocarbamohydrazonoyl]cyclohexyl]oxy-4-fluoro-2-methoxybenzoic acid?
5-[4-[(Z)-N-aminocarbamohydrazonoyl]cyclohexyl]oxy-4-fluoro-2-methoxybenzoic acid has a molecular weight of 340.36 g/mol, XLogP of 1.21, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(Z)-N-aminocarbamohydrazonoyl]cyclohexyl]oxy-4-fluoro-2-methoxybenzoic acid is sourced from PubChem (CID 163395366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).