4-hydroxy-3-[4-(4-propylphenyl)anilino]naphthalene-1,2-dione

C25H21NO3 — CID 70690229

IUPAC4-hydroxy-3-[4-(4-propylphenyl)anilino]naphthalene-1,2-dione
SMILESCCCc1ccc(-c2ccc(NC3=C(O)c4ccccc4C(=O)C3=O)cc2)cc1
InChIInChI=1S/C25H21NO3/c1-2-5-16-8-10-17(11-9-16)18-12-14-19(15-13-18)26-22-23(27)20-6-3-4-7-21(20)24(28)25(22)29/h3-4,6-15,26-27H,2,5H2,1H3
InChIKeySUWPPSSPMDLLQO-UHFFFAOYSA-N
MW383.45 g/mol
LogP5.41
Rot. Bonds5

About 4-hydroxy-3-[4-(4-propylphenyl)anilino]naphthalene-1,2-dione

4-hydroxy-3-[4-(4-propylphenyl)anilino]naphthalene-1,2-dione (PubChem CID 70690229) has the molecular formula C25H21NO3 and a molecular weight of 383.45 g/mol. Its IUPAC name is 4-hydroxy-3-[4-(4-propylphenyl)anilino]naphthalene-1,2-dione.

Molecular Properties

Compound Name4-hydroxy-3-[4-(4-propylphenyl)anilino]naphthalene-1,2-dione
PubChem CID70690229
Molecular FormulaC25H21NO3
Molecular Weight383.45 g/mol
Exact Mass383.15
IUPAC Name4-hydroxy-3-[4-(4-propylphenyl)anilino]naphthalene-1,2-dione
SMILESCCCc1ccc(-c2ccc(NC3=C(O)c4ccccc4C(=O)C3=O)cc2)cc1
InChIInChI=1S/C25H21NO3/c1-2-5-16-8-10-17(11-9-16)18-12-14-19(15-13-18)26-22-23(27)20-6-3-4-7-21(20)24(28)25(22)29/h3-4,6-15,26-27H,2,5H2,1H3
InChIKeySUWPPSSPMDLLQO-UHFFFAOYSA-N
XLogP5.41
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.45
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[4-(4-propylphenyl)anilino]naphthalene-1,2-dione?
The IUPAC name of 4-hydroxy-3-[4-(4-propylphenyl)anilino]naphthalene-1,2-dione (CID 70690229) is 4-hydroxy-3-[4-(4-propylphenyl)anilino]naphthalene-1,2-dione.
What is the SMILES notation for 4-hydroxy-3-[4-(4-propylphenyl)anilino]naphthalene-1,2-dione?
The canonical SMILES for 4-hydroxy-3-[4-(4-propylphenyl)anilino]naphthalene-1,2-dione is CCCc1ccc(-c2ccc(NC3=C(O)c4ccccc4C(=O)C3=O)cc2)cc1.
What is the InChIKey of 4-hydroxy-3-[4-(4-propylphenyl)anilino]naphthalene-1,2-dione?
The InChIKey is SUWPPSSPMDLLQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO3/c1-2-5-16-8-10-17(11-9-16)18-12-14-19(15-13-18)26-22-23(27)20-6-3-4-7-21(20)24(28)25(22)29/h3-4,6-15,26-27H,2,5H2,1H3.
What are the key properties of 4-hydroxy-3-[4-(4-propylphenyl)anilino]naphthalene-1,2-dione?
4-hydroxy-3-[4-(4-propylphenyl)anilino]naphthalene-1,2-dione has a molecular weight of 383.45 g/mol, XLogP of 5.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[4-(4-propylphenyl)anilino]naphthalene-1,2-dione is sourced from PubChem (CID 70690229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).