6-hydroxy-2-methyl-3-[(4-methylphenyl)methyl]naphthalene-1,4-dione;6-hydroxy-3-methyl-2-[(4-methylphenyl)methyl]naphthalene-1,4-dione

C38H32O6 — CID 158085902

IUPAC6-hydroxy-2-methyl-3-[(4-methylphenyl)methyl]naphthalene-1,4-dione;6-hydroxy-3-methyl-2-[(4-methylphenyl)methyl]naphthalene-1,4-dione
SMILESCC1=C(Cc2ccc(C)cc2)C(=O)c2cc(O)ccc2C1=O.CC1=C(Cc2ccc(C)cc2)C(=O)c2ccc(O)cc2C1=O
InChIInChI=1S/2C19H16O3/c1-11-3-5-13(6-4-11)9-16-12(2)18(21)17-10-14(20)7-8-15(17)19(16)22;1-11-3-5-13(6-4-11)9-16-12(2)18(21)15-8-7-14(20)10-17(15)19(16)22/h2*3-8,10,20H,9H2,1-2H3
InChIKeyFNMXGWPNATWSDW-UHFFFAOYSA-N
MW584.67 g/mol
LogP7.28
Rot. Bonds4

About 6-hydroxy-2-methyl-3-[(4-methylphenyl)methyl]naphthalene-1,4-dione;6-hydroxy-3-methyl-2-[(4-methylphenyl)methyl]naphthalene-1,4-dione

6-hydroxy-2-methyl-3-[(4-methylphenyl)methyl]naphthalene-1,4-dione;6-hydroxy-3-methyl-2-[(4-methylphenyl)methyl]naphthalene-1,4-dione (PubChem CID 158085902) has the molecular formula C38H32O6 and a molecular weight of 584.67 g/mol. Its IUPAC name is 6-hydroxy-2-methyl-3-[(4-methylphenyl)methyl]naphthalene-1,4-dione;6-hydroxy-3-methyl-2-[(4-methylphenyl)methyl]naphthalene-1,4-dione.

Molecular Properties

Compound Name6-hydroxy-2-methyl-3-[(4-methylphenyl)methyl]naphthalene-1,4-dione;6-hydroxy-3-methyl-2-[(4-methylphenyl)methyl]naphthalene-1,4-dione
PubChem CID158085902
Molecular FormulaC38H32O6
Molecular Weight584.67 g/mol
Exact Mass584.22
IUPAC Name6-hydroxy-2-methyl-3-[(4-methylphenyl)methyl]naphthalene-1,4-dione;6-hydroxy-3-methyl-2-[(4-methylphenyl)methyl]naphthalene-1,4-dione
SMILESCC1=C(Cc2ccc(C)cc2)C(=O)c2cc(O)ccc2C1=O.CC1=C(Cc2ccc(C)cc2)C(=O)c2ccc(O)cc2C1=O
InChIInChI=1S/2C19H16O3/c1-11-3-5-13(6-4-11)9-16-12(2)18(21)17-10-14(20)7-8-15(17)19(16)22;1-11-3-5-13(6-4-11)9-16-12(2)18(21)15-8-7-14(20)10-17(15)19(16)22/h2*3-8,10,20H,9H2,1-2H3
InChIKeyFNMXGWPNATWSDW-UHFFFAOYSA-N
XLogP7.28
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.67
LogP ≤ 57.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-hydroxy-2,3-dimethylnaphthalene-1,4-dione
CID 86718674
2-butyl-3,6-dimethylnaphthalene-1,4-dione
CID 10444415
2-hydroxyanthracene-9,10-dione
CID 11796
2-[(3-fluorophenyl)methyl]-3-methylnaphthalene-1,4-dione
CID 164945507
3-(3,7-dimethyl-1,4-dioxonaphthalen-2-yl)-2,6-dimethylnaphthalene-1,4-dione
CID 59053380
3-bromo-6-hydroxyphenanthrene-9,10-dione
CID 67151152
2-[(2-chloropyrimidin-5-yl)methyl]-3-methylnaphthalene-1,4-dione
CID 166154034
7-hydroxy-3-[(4-methylphenyl)methyl]chromen-4-one
CID 175976298
2-[(3-butyl-1,4-dioxonaphthalen-2-yl)methyl]-3-methylnaphthalene-1,4-dione
CID 122393317
3,6-dihydroxy-2-(methoxymethyl)anthracene-9,10-dione
CID 11580062
3-chloro-6-methyl-2-propylnaphthalene-1,4-dione
CID 19872865
1-amino-4-hydroxy-2-[(4-methylphenyl)methyl]anthracene-9,10-dione
CID 20693522

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-2-methyl-3-[(4-methylphenyl)methyl]naphthalene-1,4-dione;6-hydroxy-3-methyl-2-[(4-methylphenyl)methyl]naphthalene-1,4-dione?
The IUPAC name of 6-hydroxy-2-methyl-3-[(4-methylphenyl)methyl]naphthalene-1,4-dione;6-hydroxy-3-methyl-2-[(4-methylphenyl)methyl]naphthalene-1,4-dione (CID 158085902) is 6-hydroxy-2-methyl-3-[(4-methylphenyl)methyl]naphthalene-1,4-dione;6-hydroxy-3-methyl-2-[(4-methylphenyl)methyl]naphthalene-1,4-dione.
What is the SMILES notation for 6-hydroxy-2-methyl-3-[(4-methylphenyl)methyl]naphthalene-1,4-dione;6-hydroxy-3-methyl-2-[(4-methylphenyl)methyl]naphthalene-1,4-dione?
The canonical SMILES for 6-hydroxy-2-methyl-3-[(4-methylphenyl)methyl]naphthalene-1,4-dione;6-hydroxy-3-methyl-2-[(4-methylphenyl)methyl]naphthalene-1,4-dione is CC1=C(Cc2ccc(C)cc2)C(=O)c2cc(O)ccc2C1=O.CC1=C(Cc2ccc(C)cc2)C(=O)c2ccc(O)cc2C1=O.
What is the InChIKey of 6-hydroxy-2-methyl-3-[(4-methylphenyl)methyl]naphthalene-1,4-dione;6-hydroxy-3-methyl-2-[(4-methylphenyl)methyl]naphthalene-1,4-dione?
The InChIKey is FNMXGWPNATWSDW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H16O3/c1-11-3-5-13(6-4-11)9-16-12(2)18(21)17-10-14(20)7-8-15(17)19(16)22;1-11-3-5-13(6-4-11)9-16-12(2)18(21)15-8-7-14(20)10-17(15)19(16)22/h2*3-8,10,20H,9H2,1-2H3.
What are the key properties of 6-hydroxy-2-methyl-3-[(4-methylphenyl)methyl]naphthalene-1,4-dione;6-hydroxy-3-methyl-2-[(4-methylphenyl)methyl]naphthalene-1,4-dione?
6-hydroxy-2-methyl-3-[(4-methylphenyl)methyl]naphthalene-1,4-dione;6-hydroxy-3-methyl-2-[(4-methylphenyl)methyl]naphthalene-1,4-dione has a molecular weight of 584.67 g/mol, XLogP of 7.28, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-2-methyl-3-[(4-methylphenyl)methyl]naphthalene-1,4-dione;6-hydroxy-3-methyl-2-[(4-methylphenyl)methyl]naphthalene-1,4-dione is sourced from PubChem (CID 158085902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).