4-(4-fluorophenyl)-2-[(E)-2-[3-nitro-4-(octylamino)phenyl]ethenyl]benzoic acid

C29H31FN2O4 — CID 67336256

IUPAC4-(4-fluorophenyl)-2-[(E)-2-[3-nitro-4-(octylamino)phenyl]ethenyl]benzoic acid
SMILESCCCCCCCCNc1ccc(/C=C/c2cc(-c3ccc(F)cc3)ccc2C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C29H31FN2O4/c1-2-3-4-5-6-7-18-31-27-17-9-21(19-28(27)32(35)36)8-10-24-20-23(13-16-26(24)29(33)34)22-11-14-25(30)15-12-22/h8-17,19-20,31H,2-7,18H2,1H3,(H,33,34)/b10-8+
InChIKeyXORCUWSEJACALJ-CSKARUKUSA-N
MW490.58 g/mol
LogP8.04
Rot. Bonds13

About 4-(4-fluorophenyl)-2-[(E)-2-[3-nitro-4-(octylamino)phenyl]ethenyl]benzoic acid

4-(4-fluorophenyl)-2-[(E)-2-[3-nitro-4-(octylamino)phenyl]ethenyl]benzoic acid (PubChem CID 67336256) has the molecular formula C29H31FN2O4 and a molecular weight of 490.58 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-2-[(E)-2-[3-nitro-4-(octylamino)phenyl]ethenyl]benzoic acid.

Molecular Properties

Compound Name4-(4-fluorophenyl)-2-[(E)-2-[3-nitro-4-(octylamino)phenyl]ethenyl]benzoic acid
PubChem CID67336256
Molecular FormulaC29H31FN2O4
Molecular Weight490.58 g/mol
Exact Mass490.23
IUPAC Name4-(4-fluorophenyl)-2-[(E)-2-[3-nitro-4-(octylamino)phenyl]ethenyl]benzoic acid
SMILESCCCCCCCCNc1ccc(/C=C/c2cc(-c3ccc(F)cc3)ccc2C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C29H31FN2O4/c1-2-3-4-5-6-7-18-31-27-17-9-21(19-28(27)32(35)36)8-10-24-20-23(13-16-26(24)29(33)34)22-11-14-25(30)15-12-22/h8-17,19-20,31H,2-7,18H2,1H3,(H,33,34)/b10-8+
InChIKeyXORCUWSEJACALJ-CSKARUKUSA-N
XLogP8.04
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.58
LogP ≤ 58.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 4-(4-fluorophenyl)-2-[(E)-2-[3-nitro-4-(octylamino)phenyl]ethenyl]benzoic 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 4-(4-fluorophenyl)-2-[(E)-2-[3-nitro-4-(octylamino)phenyl]ethenyl]benzoic acid?
The IUPAC name of 4-(4-fluorophenyl)-2-[(E)-2-[3-nitro-4-(octylamino)phenyl]ethenyl]benzoic acid (CID 67336256) is 4-(4-fluorophenyl)-2-[(E)-2-[3-nitro-4-(octylamino)phenyl]ethenyl]benzoic acid.
What is the SMILES notation for 4-(4-fluorophenyl)-2-[(E)-2-[3-nitro-4-(octylamino)phenyl]ethenyl]benzoic acid?
The canonical SMILES for 4-(4-fluorophenyl)-2-[(E)-2-[3-nitro-4-(octylamino)phenyl]ethenyl]benzoic acid is CCCCCCCCNc1ccc(/C=C/c2cc(-c3ccc(F)cc3)ccc2C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 4-(4-fluorophenyl)-2-[(E)-2-[3-nitro-4-(octylamino)phenyl]ethenyl]benzoic acid?
The InChIKey is XORCUWSEJACALJ-CSKARUKUSA-N. The full InChI is InChI=1S/C29H31FN2O4/c1-2-3-4-5-6-7-18-31-27-17-9-21(19-28(27)32(35)36)8-10-24-20-23(13-16-26(24)29(33)34)22-11-14-25(30)15-12-22/h8-17,19-20,31H,2-7,18H2,1H3,(H,33,34)/b10-8+.
What are the key properties of 4-(4-fluorophenyl)-2-[(E)-2-[3-nitro-4-(octylamino)phenyl]ethenyl]benzoic acid?
4-(4-fluorophenyl)-2-[(E)-2-[3-nitro-4-(octylamino)phenyl]ethenyl]benzoic acid has a molecular weight of 490.58 g/mol, XLogP of 8.04, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-2-[(E)-2-[3-nitro-4-(octylamino)phenyl]ethenyl]benzoic acid is sourced from PubChem (CID 67336256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).