4-(4-formyl-N-(4-formylphenyl)anilino)benzoic acid

C21H15NO4 — CID 87579958

IUPAC4-(4-formyl-N-(4-formylphenyl)anilino)benzoic acid
SMILESO=Cc1ccc(N(c2ccc(C=O)cc2)c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C21H15NO4/c23-13-15-1-7-18(8-2-15)22(19-9-3-16(14-24)4-10-19)20-11-5-17(6-12-20)21(25)26/h1-14H,(H,25,26)
InChIKeyUQBVSFQWSIMVBZ-UHFFFAOYSA-N
MW345.35 g/mol
LogP4.48
Rot. Bonds6

About 4-(4-formyl-N-(4-formylphenyl)anilino)benzoic acid

4-(4-formyl-N-(4-formylphenyl)anilino)benzoic acid (PubChem CID 87579958) has the molecular formula C21H15NO4 and a molecular weight of 345.35 g/mol. Its IUPAC name is 4-(4-formyl-N-(4-formylphenyl)anilino)benzoic acid.

Molecular Properties

Compound Name4-(4-formyl-N-(4-formylphenyl)anilino)benzoic acid
PubChem CID87579958
Molecular FormulaC21H15NO4
Molecular Weight345.35 g/mol
Exact Mass345.10
IUPAC Name4-(4-formyl-N-(4-formylphenyl)anilino)benzoic acid
SMILESO=Cc1ccc(N(c2ccc(C=O)cc2)c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C21H15NO4/c23-13-15-1-7-18(8-2-15)22(19-9-3-16(14-24)4-10-19)20-11-5-17(6-12-20)21(25)26/h1-14H,(H,25,26)
InChIKeyUQBVSFQWSIMVBZ-UHFFFAOYSA-N
XLogP4.48
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

azanium 4-formylbenzoic acid
CID 21271797
4-formylbenzoic acid;methoxymethane
CID 145138975
4-methylbenzaldehyde;4-methylbenzoic acid;1,4-xylene
CID 20553533
(E)-3-[4-(4-formyl-N-(4-formylphenyl)anilino)phenyl]prop-2-enoic acid
CID 132562716
4-[2-[4-[4-[2-(4-formylphenyl)ethenyl]-N-[4-[2-(4-formylphenyl)ethenyl]phenyl]anilino]phenyl]ethenyl]benzaldehyde
CID 85434462
4-[4-[4-(4-formylphenyl)-N-[4-(4-formylphenyl)phenyl]anilino]phenyl]benzaldehyde
CID 59742159
4-[4-[3,5-bis[4-(4-formylphenyl)phenyl]phenyl]phenyl]benzoic acid
CID 90463094
ethyl 4-(N-(4-ethoxycarbonylphenyl)-4-formylanilino)benzoate
CID 146802367
4-[[4-(N-phenylanilino)phenyl]methyl]benzoic acid
CID 175081010
4-[2-(4-formylphenyl)-2-oxoacetyl]benzaldehyde
CID 641325
4-formylbenzoic acid;2-(2-hydroxyethoxy)ethanol
CID 175368400
2-[4-(N-(4-formylphenyl)anilino)phenyl]ethene-1,1,2-tricarbonitrile
CID 11793799

Frequently Asked Questions

What is the IUPAC name of 4-(4-formyl-N-(4-formylphenyl)anilino)benzoic acid?
The IUPAC name of 4-(4-formyl-N-(4-formylphenyl)anilino)benzoic acid (CID 87579958) is 4-(4-formyl-N-(4-formylphenyl)anilino)benzoic acid.
What is the SMILES notation for 4-(4-formyl-N-(4-formylphenyl)anilino)benzoic acid?
The canonical SMILES for 4-(4-formyl-N-(4-formylphenyl)anilino)benzoic acid is O=Cc1ccc(N(c2ccc(C=O)cc2)c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-(4-formyl-N-(4-formylphenyl)anilino)benzoic acid?
The InChIKey is UQBVSFQWSIMVBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NO4/c23-13-15-1-7-18(8-2-15)22(19-9-3-16(14-24)4-10-19)20-11-5-17(6-12-20)21(25)26/h1-14H,(H,25,26).
What are the key properties of 4-(4-formyl-N-(4-formylphenyl)anilino)benzoic acid?
4-(4-formyl-N-(4-formylphenyl)anilino)benzoic acid has a molecular weight of 345.35 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-formyl-N-(4-formylphenyl)anilino)benzoic acid is sourced from PubChem (CID 87579958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).