2,5-dihydroxyterephthalaldehyde;4-phenylaniline

C20H17NO4 — CID 175152805

IUPAC2,5-dihydroxyterephthalaldehyde;4-phenylaniline
SMILESNc1ccc(-c2ccccc2)cc1.O=Cc1cc(O)c(C=O)cc1O
InChIInChI=1S/C12H11N.C8H6O4/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;9-3-5-1-7(11)6(4-10)2-8(5)12/h1-9H,13H2;1-4,11-12H
InChIKeyZDOPXJXUAYZAGQ-UHFFFAOYSA-N
MW335.36 g/mol
LogP3.66
Rot. Bonds3

About 2,5-dihydroxyterephthalaldehyde;4-phenylaniline

2,5-dihydroxyterephthalaldehyde;4-phenylaniline (PubChem CID 175152805) has the molecular formula C20H17NO4 and a molecular weight of 335.36 g/mol. Its IUPAC name is 2,5-dihydroxyterephthalaldehyde;4-phenylaniline.

Molecular Properties

Compound Name2,5-dihydroxyterephthalaldehyde;4-phenylaniline
PubChem CID175152805
Molecular FormulaC20H17NO4
Molecular Weight335.36 g/mol
Exact Mass335.12
IUPAC Name2,5-dihydroxyterephthalaldehyde;4-phenylaniline
SMILESNc1ccc(-c2ccccc2)cc1.O=Cc1cc(O)c(C=O)cc1O
InChIInChI=1S/C12H11N.C8H6O4/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;9-3-5-1-7(11)6(4-10)2-8(5)12/h1-9H,13H2;1-4,11-12H
InChIKeyZDOPXJXUAYZAGQ-UHFFFAOYSA-N
XLogP3.66
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5-dihydroxyterephthalaldehyde;4-phenylaniline?
The IUPAC name of 2,5-dihydroxyterephthalaldehyde;4-phenylaniline (CID 175152805) is 2,5-dihydroxyterephthalaldehyde;4-phenylaniline.
What is the SMILES notation for 2,5-dihydroxyterephthalaldehyde;4-phenylaniline?
The canonical SMILES for 2,5-dihydroxyterephthalaldehyde;4-phenylaniline is Nc1ccc(-c2ccccc2)cc1.O=Cc1cc(O)c(C=O)cc1O.
What is the InChIKey of 2,5-dihydroxyterephthalaldehyde;4-phenylaniline?
The InChIKey is ZDOPXJXUAYZAGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N.C8H6O4/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;9-3-5-1-7(11)6(4-10)2-8(5)12/h1-9H,13H2;1-4,11-12H.
What are the key properties of 2,5-dihydroxyterephthalaldehyde;4-phenylaniline?
2,5-dihydroxyterephthalaldehyde;4-phenylaniline has a molecular weight of 335.36 g/mol, XLogP of 3.66, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dihydroxyterephthalaldehyde;4-phenylaniline is sourced from PubChem (CID 175152805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).