(4-phenylphenyl) 3,5-diaminobenzoate

C19H16N2O2 — CID 23542871

IUPAC(4-phenylphenyl) 3,5-diaminobenzoate
SMILESNc1cc(N)cc(C(=O)Oc2ccc(-c3ccccc3)cc2)c1
InChIInChI=1S/C19H16N2O2/c20-16-10-15(11-17(21)12-16)19(22)23-18-8-6-14(7-9-18)13-4-2-1-3-5-13/h1-12H,20-21H2
InChIKeyPGPHYPVULCSMMV-UHFFFAOYSA-N
MW304.35 g/mol
LogP3.74
Rot. Bonds3

About (4-phenylphenyl) 3,5-diaminobenzoate

(4-phenylphenyl) 3,5-diaminobenzoate (PubChem CID 23542871) has the molecular formula C19H16N2O2 and a molecular weight of 304.35 g/mol. Its IUPAC name is (4-phenylphenyl) 3,5-diaminobenzoate.

Molecular Properties

Compound Name(4-phenylphenyl) 3,5-diaminobenzoate
PubChem CID23542871
Molecular FormulaC19H16N2O2
Molecular Weight304.35 g/mol
Exact Mass304.12
IUPAC Name(4-phenylphenyl) 3,5-diaminobenzoate
SMILESNc1cc(N)cc(C(=O)Oc2ccc(-c3ccccc3)cc2)c1
InChIInChI=1S/C19H16N2O2/c20-16-10-15(11-17(21)12-16)19(22)23-18-8-6-14(7-9-18)13-4-2-1-3-5-13/h1-12H,20-21H2
InChIKeyPGPHYPVULCSMMV-UHFFFAOYSA-N
XLogP3.74
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-phenylphenyl) 3,5-diaminobenzoate?
The IUPAC name of (4-phenylphenyl) 3,5-diaminobenzoate (CID 23542871) is (4-phenylphenyl) 3,5-diaminobenzoate.
What is the SMILES notation for (4-phenylphenyl) 3,5-diaminobenzoate?
The canonical SMILES for (4-phenylphenyl) 3,5-diaminobenzoate is Nc1cc(N)cc(C(=O)Oc2ccc(-c3ccccc3)cc2)c1.
What is the InChIKey of (4-phenylphenyl) 3,5-diaminobenzoate?
The InChIKey is PGPHYPVULCSMMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O2/c20-16-10-15(11-17(21)12-16)19(22)23-18-8-6-14(7-9-18)13-4-2-1-3-5-13/h1-12H,20-21H2.
What are the key properties of (4-phenylphenyl) 3,5-diaminobenzoate?
(4-phenylphenyl) 3,5-diaminobenzoate has a molecular weight of 304.35 g/mol, XLogP of 3.74, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylphenyl) 3,5-diaminobenzoate is sourced from PubChem (CID 23542871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).