2-[2-(4-anilino-3-nitrophenyl)ethenyl]-4-(4-fluorophenyl)benzoic acid

C27H19FN2O4 — CID 67336038

IUPAC2-[2-(4-anilino-3-nitrophenyl)ethenyl]-4-(4-fluorophenyl)benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(F)cc2)cc1C=Cc1ccc(Nc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C27H19FN2O4/c28-22-12-9-19(10-13-22)20-11-14-24(27(31)32)21(17-20)8-6-18-7-15-25(26(16-18)30(33)34)29-23-4-2-1-3-5-23/h1-17,29H,(H,31,32)
InChIKeyVWSIGPLRDGYSPF-UHFFFAOYSA-N
MW454.46 g/mol
LogP7.01
Rot. Bonds7

About 2-[2-(4-anilino-3-nitrophenyl)ethenyl]-4-(4-fluorophenyl)benzoic acid

2-[2-(4-anilino-3-nitrophenyl)ethenyl]-4-(4-fluorophenyl)benzoic acid (PubChem CID 67336038) has the molecular formula C27H19FN2O4 and a molecular weight of 454.46 g/mol. Its IUPAC name is 2-[2-(4-anilino-3-nitrophenyl)ethenyl]-4-(4-fluorophenyl)benzoic acid.

Molecular Properties

Compound Name2-[2-(4-anilino-3-nitrophenyl)ethenyl]-4-(4-fluorophenyl)benzoic acid
PubChem CID67336038
Molecular FormulaC27H19FN2O4
Molecular Weight454.46 g/mol
Exact Mass454.13
IUPAC Name2-[2-(4-anilino-3-nitrophenyl)ethenyl]-4-(4-fluorophenyl)benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(F)cc2)cc1C=Cc1ccc(Nc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C27H19FN2O4/c28-22-12-9-19(10-13-22)20-11-14-24(27(31)32)21(17-20)8-6-18-7-15-25(26(16-18)30(33)34)29-23-4-2-1-3-5-23/h1-17,29H,(H,31,32)
InChIKeyVWSIGPLRDGYSPF-UHFFFAOYSA-N
XLogP7.01
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.46
LogP ≤ 57.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(E)-2-[4-(3-tert-butylphenoxy)-3-nitrophenyl]ethenyl]-4-(4-fluorophenyl)benzoic acid
CID 67336680
2-bromo-5-[2-[2-carboxy-5-(4-fluorophenyl)phenyl]ethenyl]benzoic acid
CID 67335570
4-(4-fluorophenyl)-2-[2-(1H-indol-5-yl)ethenyl]benzoic acid
CID 67337874
2-(2-nitroanilino)-4-phenylbenzoic acid
CID 68959849
4-anilino-3-nitrobenzoic acid
CID 3824366
4-(4-methoxyphenyl)-2-nitro-N-phenylaniline
CID 54070021
2-bromo-5-(4-fluoro-2-nitroanilino)benzoic acid
CID 115296076
2-[(E)-2-(4-cyclohexylphenyl)ethenyl]-4-(4-fluorophenyl)benzoic acid
CID 67336104
2-(4-chloro-2-nitroanilino)-5-fluorobenzoic acid
CID 139392419
4-(4-fluorophenyl)-2-[(E)-2-(6-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)ethenyl]benzoic acid
CID 67335810
4-(4-formyl-2-nitroanilino)benzoic acid
CID 118007755
4-(4-fluoroanilino)-N-(4-fluorophenyl)-3-nitrobenzamide
CID 91590330

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-anilino-3-nitrophenyl)ethenyl]-4-(4-fluorophenyl)benzoic acid?
The IUPAC name of 2-[2-(4-anilino-3-nitrophenyl)ethenyl]-4-(4-fluorophenyl)benzoic acid (CID 67336038) is 2-[2-(4-anilino-3-nitrophenyl)ethenyl]-4-(4-fluorophenyl)benzoic acid.
What is the SMILES notation for 2-[2-(4-anilino-3-nitrophenyl)ethenyl]-4-(4-fluorophenyl)benzoic acid?
The canonical SMILES for 2-[2-(4-anilino-3-nitrophenyl)ethenyl]-4-(4-fluorophenyl)benzoic acid is O=C(O)c1ccc(-c2ccc(F)cc2)cc1C=Cc1ccc(Nc2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[2-(4-anilino-3-nitrophenyl)ethenyl]-4-(4-fluorophenyl)benzoic acid?
The InChIKey is VWSIGPLRDGYSPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19FN2O4/c28-22-12-9-19(10-13-22)20-11-14-24(27(31)32)21(17-20)8-6-18-7-15-25(26(16-18)30(33)34)29-23-4-2-1-3-5-23/h1-17,29H,(H,31,32).
What are the key properties of 2-[2-(4-anilino-3-nitrophenyl)ethenyl]-4-(4-fluorophenyl)benzoic acid?
2-[2-(4-anilino-3-nitrophenyl)ethenyl]-4-(4-fluorophenyl)benzoic acid has a molecular weight of 454.46 g/mol, XLogP of 7.01, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-anilino-3-nitrophenyl)ethenyl]-4-(4-fluorophenyl)benzoic acid is sourced from PubChem (CID 67336038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).