5,7-dihydroxy-3-methoxy-2-phenylnaphthalene-1,4-dione

C17H12O5 — CID 163003257

IUPAC5,7-dihydroxy-3-methoxy-2-phenylnaphthalene-1,4-dione
SMILESCOC1=C(c2ccccc2)C(=O)c2cc(O)cc(O)c2C1=O
InChIInChI=1S/C17H12O5/c1-22-17-13(9-5-3-2-4-6-9)15(20)11-7-10(18)8-12(19)14(11)16(17)21/h2-8,18-19H,1H3
InChIKeyXFJYYWIFNNWUCR-UHFFFAOYSA-N
MW296.28 g/mol
LogP2.53
Rot. Bonds2

About 5,7-dihydroxy-3-methoxy-2-phenylnaphthalene-1,4-dione

5,7-dihydroxy-3-methoxy-2-phenylnaphthalene-1,4-dione (PubChem CID 163003257) has the molecular formula C17H12O5 and a molecular weight of 296.28 g/mol. Its IUPAC name is 5,7-dihydroxy-3-methoxy-2-phenylnaphthalene-1,4-dione.

Molecular Properties

Compound Name5,7-dihydroxy-3-methoxy-2-phenylnaphthalene-1,4-dione
PubChem CID163003257
Molecular FormulaC17H12O5
Molecular Weight296.28 g/mol
Exact Mass296.07
IUPAC Name5,7-dihydroxy-3-methoxy-2-phenylnaphthalene-1,4-dione
SMILESCOC1=C(c2ccccc2)C(=O)c2cc(O)cc(O)c2C1=O
InChIInChI=1S/C17H12O5/c1-22-17-13(9-5-3-2-4-6-9)15(20)11-7-10(18)8-12(19)14(11)16(17)21/h2-8,18-19H,1H3
InChIKeyXFJYYWIFNNWUCR-UHFFFAOYSA-N
XLogP2.53
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7,9-dihydroxy-4-methoxy-2-phenylbenzo[g]quinoline-5,10-dione
CID 10569653
1,3,5-trihydroxyanthracene-9,10-dione
CID 11265324
5,7-dihydroxy-2-methoxynaphthalene-1,4-dione
CID 71713819
1,3-dihydroxy-6-methoxy-7-methylanthracene-9,10-dione
CID 162876842
2-(2-hydroxyphenyl)-3-methoxy-5-phenylcyclohexa-2,5-diene-1,4-dione
CID 132524293
5-hydroxy-2-(4-hydroxyphenyl)-3-phenylinden-1-one
CID 10125667
methyl 2-(3,5-dihydroxy-2-phenylphenyl)acetate
CID 11230647
8-hydroxy-6-methoxybenzo[f][2]benzofuran-4,9-dione
CID 70686001
5-methoxy-2-phenylphenol;propan-2-one
CID 175099013
4-methoxy-2,5-diphenylbenzene-1,3-diol
CID 53244203
2-chloro-5-hydroxy-3-(4-methoxyphenyl)naphthalene-1,4-dione
CID 10639031
methyl 4-hydroxy-9,10-dioxoanthracene-2-carboxylate
CID 10902055

Frequently Asked Questions

What is the IUPAC name of 5,7-dihydroxy-3-methoxy-2-phenylnaphthalene-1,4-dione?
The IUPAC name of 5,7-dihydroxy-3-methoxy-2-phenylnaphthalene-1,4-dione (CID 163003257) is 5,7-dihydroxy-3-methoxy-2-phenylnaphthalene-1,4-dione.
What is the SMILES notation for 5,7-dihydroxy-3-methoxy-2-phenylnaphthalene-1,4-dione?
The canonical SMILES for 5,7-dihydroxy-3-methoxy-2-phenylnaphthalene-1,4-dione is COC1=C(c2ccccc2)C(=O)c2cc(O)cc(O)c2C1=O.
What is the InChIKey of 5,7-dihydroxy-3-methoxy-2-phenylnaphthalene-1,4-dione?
The InChIKey is XFJYYWIFNNWUCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12O5/c1-22-17-13(9-5-3-2-4-6-9)15(20)11-7-10(18)8-12(19)14(11)16(17)21/h2-8,18-19H,1H3.
What are the key properties of 5,7-dihydroxy-3-methoxy-2-phenylnaphthalene-1,4-dione?
5,7-dihydroxy-3-methoxy-2-phenylnaphthalene-1,4-dione has a molecular weight of 296.28 g/mol, XLogP of 2.53, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dihydroxy-3-methoxy-2-phenylnaphthalene-1,4-dione is sourced from PubChem (CID 163003257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).