4-[4-(4-aminophenyl)buta-1,3-dienyl]benzoic acid

C17H15NO2 — CID 142780998

IUPAC4-[4-(4-aminophenyl)buta-1,3-dienyl]benzoic acid
SMILESNc1ccc(C=CC=Cc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C17H15NO2/c18-16-11-7-14(8-12-16)4-2-1-3-13-5-9-15(10-6-13)17(19)20/h1-12H,18H2,(H,19,20)
InChIKeyPDPJYQUJKXVOSP-UHFFFAOYSA-N
MW265.31 g/mol
LogP3.69
Rot. Bonds4

About 4-[4-(4-aminophenyl)buta-1,3-dienyl]benzoic acid

4-[4-(4-aminophenyl)buta-1,3-dienyl]benzoic acid (PubChem CID 142780998) has the molecular formula C17H15NO2 and a molecular weight of 265.31 g/mol. Its IUPAC name is 4-[4-(4-aminophenyl)buta-1,3-dienyl]benzoic acid.

Molecular Properties

Compound Name4-[4-(4-aminophenyl)buta-1,3-dienyl]benzoic acid
PubChem CID142780998
Molecular FormulaC17H15NO2
Molecular Weight265.31 g/mol
Exact Mass265.11
IUPAC Name4-[4-(4-aminophenyl)buta-1,3-dienyl]benzoic acid
SMILESNc1ccc(C=CC=Cc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C17H15NO2/c18-16-11-7-14(8-12-16)4-2-1-3-13-5-9-15(10-6-13)17(19)20/h1-12H,18H2,(H,19,20)
InChIKeyPDPJYQUJKXVOSP-UHFFFAOYSA-N
XLogP3.69
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(1E,3E)-4-(4-carboxyphenyl)buta-1,3-dienyl]benzoic acid
CID 20519037
4-[(Z)-2-[4-[(E)-2-(4-carboxyphenyl)ethenyl]phenyl]ethenyl]benzoic acid
CID 67828586
4-aminobenzoic acid;hydrofluoride
CID 159690577
4-[(1E,3E)-4-[4-[(1E,3E)-4-(4-aminophenyl)buta-1,3-dienyl]phenyl]buta-1,3-dienyl]aniline
CID 18428969
bis(4-aminobenzoic acid);ethene
CID 158776608
4-aminobenzoic acid;cyclohexane-1,2,3,4,5,6-hexol
CID 67913871
4-[(Z)-prop-1-enyl]benzoic acid
CID 70130780
4-[2-(4-methylphenyl)ethenyl]benzoic acid
CID 617184
hexakis(4-aminobenzoic acid);tris(1,4,7,10,13,16-hexaoxacyclooctadecane)
CID 139064226
bis(4-aminobenzoic acid);dihydroxy(oxo)azanium;silver;hydrate
CID 6395154
(3E,5E)-6-(4-aminophenyl)-1-chlorohexa-3,5-dien-2-one
CID 6065980
4-[(1E,3E)-4-(4-methylphenyl)buta-1,3-dienyl]aniline
CID 89165666

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-aminophenyl)buta-1,3-dienyl]benzoic acid?
The IUPAC name of 4-[4-(4-aminophenyl)buta-1,3-dienyl]benzoic acid (CID 142780998) is 4-[4-(4-aminophenyl)buta-1,3-dienyl]benzoic acid.
What is the SMILES notation for 4-[4-(4-aminophenyl)buta-1,3-dienyl]benzoic acid?
The canonical SMILES for 4-[4-(4-aminophenyl)buta-1,3-dienyl]benzoic acid is Nc1ccc(C=CC=Cc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[4-(4-aminophenyl)buta-1,3-dienyl]benzoic acid?
The InChIKey is PDPJYQUJKXVOSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO2/c18-16-11-7-14(8-12-16)4-2-1-3-13-5-9-15(10-6-13)17(19)20/h1-12H,18H2,(H,19,20).
What are the key properties of 4-[4-(4-aminophenyl)buta-1,3-dienyl]benzoic acid?
4-[4-(4-aminophenyl)buta-1,3-dienyl]benzoic acid has a molecular weight of 265.31 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-aminophenyl)buta-1,3-dienyl]benzoic acid is sourced from PubChem (CID 142780998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).