8-amino-5-hydroxy-4-imino-6-(4-pentylphenyl)naphthalen-1-one

C21H22N2O2 — CID 135709754

IUPAC8-amino-5-hydroxy-4-imino-6-(4-pentylphenyl)naphthalen-1-one
SMILES[H]/N=C1\C=CC(=O)c2c(N)cc(-c3ccc(CCCCC)cc3)c(O)c21
InChIInChI=1S/C21H22N2O2/c1-2-3-4-5-13-6-8-14(9-7-13)15-12-17(23)19-18(24)11-10-16(22)20(19)21(15)25/h6-12,22,25H,2-5,23H2,1H3/b22-16+
InChIKeyOUXLJZPPNKKSQB-CJLVFECKSA-N
MW334.42 g/mol
LogP4.49
Rot. Bonds5

About 8-amino-5-hydroxy-4-imino-6-(4-pentylphenyl)naphthalen-1-one

8-amino-5-hydroxy-4-imino-6-(4-pentylphenyl)naphthalen-1-one (PubChem CID 135709754) has the molecular formula C21H22N2O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is 8-amino-5-hydroxy-4-imino-6-(4-pentylphenyl)naphthalen-1-one.

Molecular Properties

Compound Name8-amino-5-hydroxy-4-imino-6-(4-pentylphenyl)naphthalen-1-one
PubChem CID135709754
Molecular FormulaC21H22N2O2
Molecular Weight334.42 g/mol
Exact Mass334.17
IUPAC Name8-amino-5-hydroxy-4-imino-6-(4-pentylphenyl)naphthalen-1-one
SMILES[H]/N=C1\C=CC(=O)c2c(N)cc(-c3ccc(CCCCC)cc3)c(O)c21
InChIInChI=1S/C21H22N2O2/c1-2-3-4-5-13-6-8-14(9-7-13)15-12-17(23)19-18(24)11-10-16(22)20(19)21(15)25/h6-12,22,25H,2-5,23H2,1H3/b22-16+
InChIKeyOUXLJZPPNKKSQB-CJLVFECKSA-N
XLogP4.49
TPSA87.17 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2,6-bis(4-hexylphenyl)-5,8-dihydroxynaphthalene-1,4-dione
CID 57142110
3-(4-pentylphenyl)benzene-1,2-diol
CID 70366115
3-[4-(4-pentylphenyl)phenyl]propan-1-ol
CID 86125819
2-(4-octylphenyl)-4-propan-2-ylaniline
CID 176881705
1-(4-pentylphenyl)-4-[2-(4-propylphenyl)ethyl]benzene
CID 19906985
4-[2-(4-pentylphenyl)ethyl]phenol
CID 57152203
4-[2-(4-pentylphenyl)ethyl]aniline
CID 130451163
1-octyl-4-(4-octylphenyl)benzene
CID 22766415
N'-diazenyl-4-(4-methylphenyl)-2-oxo-6-(4-pentylphenyl)-1H-pyridine-3-carboximidamide
CID 144977605
2-(4-butylphenyl)benzene-1,4-diamine;dihydrochloride
CID 18371792
2-methyl-4-nonyl-6-phenylphenol
CID 174342860
4,5-bis(4-butylphenyl)cyclopent-4-ene-1,2,3-trione
CID 132941130

Frequently Asked Questions

What is the IUPAC name of 8-amino-5-hydroxy-4-imino-6-(4-pentylphenyl)naphthalen-1-one?
The IUPAC name of 8-amino-5-hydroxy-4-imino-6-(4-pentylphenyl)naphthalen-1-one (CID 135709754) is 8-amino-5-hydroxy-4-imino-6-(4-pentylphenyl)naphthalen-1-one.
What is the SMILES notation for 8-amino-5-hydroxy-4-imino-6-(4-pentylphenyl)naphthalen-1-one?
The canonical SMILES for 8-amino-5-hydroxy-4-imino-6-(4-pentylphenyl)naphthalen-1-one is [H]/N=C1\C=CC(=O)c2c(N)cc(-c3ccc(CCCCC)cc3)c(O)c21.
What is the InChIKey of 8-amino-5-hydroxy-4-imino-6-(4-pentylphenyl)naphthalen-1-one?
The InChIKey is OUXLJZPPNKKSQB-CJLVFECKSA-N. The full InChI is InChI=1S/C21H22N2O2/c1-2-3-4-5-13-6-8-14(9-7-13)15-12-17(23)19-18(24)11-10-16(22)20(19)21(15)25/h6-12,22,25H,2-5,23H2,1H3/b22-16+.
What are the key properties of 8-amino-5-hydroxy-4-imino-6-(4-pentylphenyl)naphthalen-1-one?
8-amino-5-hydroxy-4-imino-6-(4-pentylphenyl)naphthalen-1-one has a molecular weight of 334.42 g/mol, XLogP of 4.49, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-5-hydroxy-4-imino-6-(4-pentylphenyl)naphthalen-1-one is sourced from PubChem (CID 135709754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).