4-(4-pentoxyanilino)naphthalene-1,2-dione

C21H21NO3 — CID 630634

IUPAC4-(4-pentoxyanilino)naphthalene-1,2-dione
SMILESCCCCCOc1ccc(NC2=CC(=O)C(=O)c3ccccc32)cc1
InChIInChI=1S/C21H21NO3/c1-2-3-6-13-25-16-11-9-15(10-12-16)22-19-14-20(23)21(24)18-8-5-4-7-17(18)19/h4-5,7-12,14,22H,2-3,6,13H2,1H3
InChIKeyGLIIJRGLPZVDCB-UHFFFAOYSA-N
MW335.40 g/mol
LogP4.47
Rot. Bonds7

About 4-(4-pentoxyanilino)naphthalene-1,2-dione

4-(4-pentoxyanilino)naphthalene-1,2-dione (PubChem CID 630634) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is 4-(4-pentoxyanilino)naphthalene-1,2-dione.

Molecular Properties

Compound Name4-(4-pentoxyanilino)naphthalene-1,2-dione
PubChem CID630634
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC Name4-(4-pentoxyanilino)naphthalene-1,2-dione
SMILESCCCCCOc1ccc(NC2=CC(=O)C(=O)c3ccccc32)cc1
InChIInChI=1S/C21H21NO3/c1-2-3-6-13-25-16-11-9-15(10-12-16)22-19-14-20(23)21(24)18-8-5-4-7-17(18)19/h4-5,7-12,14,22H,2-3,6,13H2,1H3
InChIKeyGLIIJRGLPZVDCB-UHFFFAOYSA-N
XLogP4.47
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 54.47
H-Bond Donors ≤ 51
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-pentoxyanilino)naphthalene-1,2-dione?
The IUPAC name of 4-(4-pentoxyanilino)naphthalene-1,2-dione (CID 630634) is 4-(4-pentoxyanilino)naphthalene-1,2-dione.
What is the SMILES notation for 4-(4-pentoxyanilino)naphthalene-1,2-dione?
The canonical SMILES for 4-(4-pentoxyanilino)naphthalene-1,2-dione is CCCCCOc1ccc(NC2=CC(=O)C(=O)c3ccccc32)cc1.
What is the InChIKey of 4-(4-pentoxyanilino)naphthalene-1,2-dione?
The InChIKey is GLIIJRGLPZVDCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO3/c1-2-3-6-13-25-16-11-9-15(10-12-16)22-19-14-20(23)21(24)18-8-5-4-7-17(18)19/h4-5,7-12,14,22H,2-3,6,13H2,1H3.
What are the key properties of 4-(4-pentoxyanilino)naphthalene-1,2-dione?
4-(4-pentoxyanilino)naphthalene-1,2-dione has a molecular weight of 335.40 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-pentoxyanilino)naphthalene-1,2-dione is sourced from PubChem (CID 630634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).