4-(2-hydroxy-4,6-dimethoxyphenyl)-1-naphthalen-2-ylbutane-1,2,4-trione

C22H18O6 — CID 101020851

IUPAC4-(2-hydroxy-4,6-dimethoxyphenyl)-1-naphthalen-2-ylbutane-1,2,4-trione
SMILESCOc1cc(O)c(C(=O)CC(=O)C(=O)c2ccc3ccccc3c2)c(OC)c1
InChIInChI=1S/C22H18O6/c1-27-16-10-17(23)21(20(11-16)28-2)18(24)12-19(25)22(26)15-8-7-13-5-3-4-6-14(13)9-15/h3-11,23H,12H2,1-2H3
InChIKeyQTXPDZXBJJQRMK-UHFFFAOYSA-N
MW378.38 g/mol
LogP3.59
Rot. Bonds7

About 4-(2-hydroxy-4,6-dimethoxyphenyl)-1-naphthalen-2-ylbutane-1,2,4-trione

4-(2-hydroxy-4,6-dimethoxyphenyl)-1-naphthalen-2-ylbutane-1,2,4-trione (PubChem CID 101020851) has the molecular formula C22H18O6 and a molecular weight of 378.38 g/mol. Its IUPAC name is 4-(2-hydroxy-4,6-dimethoxyphenyl)-1-naphthalen-2-ylbutane-1,2,4-trione.

Molecular Properties

Compound Name4-(2-hydroxy-4,6-dimethoxyphenyl)-1-naphthalen-2-ylbutane-1,2,4-trione
PubChem CID101020851
Molecular FormulaC22H18O6
Molecular Weight378.38 g/mol
Exact Mass378.11
IUPAC Name4-(2-hydroxy-4,6-dimethoxyphenyl)-1-naphthalen-2-ylbutane-1,2,4-trione
SMILESCOc1cc(O)c(C(=O)CC(=O)C(=O)c2ccc3ccccc3c2)c(OC)c1
InChIInChI=1S/C22H18O6/c1-27-16-10-17(23)21(20(11-16)28-2)18(24)12-19(25)22(26)15-8-7-13-5-3-4-6-14(13)9-15/h3-11,23H,12H2,1-2H3
InChIKeyQTXPDZXBJJQRMK-UHFFFAOYSA-N
XLogP3.59
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-(2-hydroxy-4,6-dimethoxyphenyl)-3-(4-hydroxyphenyl)propane-1,3-dione
CID 90718650
1-(2-hydroxy-4,6-dimethoxyphenyl)-2-phenylmethoxyethanone
CID 102233436
(2-acetyl-3,5-dimethoxyphenyl) naphthalene-2-carboxylate
CID 101020837
3-hydroxy-1-(2-hydroxy-4,6-dimethoxyphenyl)propan-1-one
CID 10955251
3-hydroxy-1-(2-hydroxy-4,6-dimethoxyphenyl)-2-phenylpropan-1-one
CID 13359570
1-(3-methoxyphenyl)-2-naphthalen-2-ylethane-1,2-dione
CID 170457473
methyl 2-naphthalen-2-yl-2-oxoacetate
CID 3726008
2-(4-bromophenyl)-1-(2-hydroxy-4,6-dimethoxyphenyl)ethanone
CID 1268029
1-naphthalen-2-yl-2-[4-(2-naphthalen-2-yl-2-oxoacetyl)phenyl]ethane-1,2-dione
CID 10939145
(E)-5-(4-hydroxy-3-methoxyphenyl)-1-naphthalen-2-ylpent-4-ene-1,3-dione
CID 68817789
N'-[2-(2-methoxyphenoxy)acetyl]naphthalene-2-carbohydrazide
CID 1047417
1-(6-methoxynaphthalen-2-yl)-3-phenylpropane-1,3-dione
CID 102495157

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxy-4,6-dimethoxyphenyl)-1-naphthalen-2-ylbutane-1,2,4-trione?
The IUPAC name of 4-(2-hydroxy-4,6-dimethoxyphenyl)-1-naphthalen-2-ylbutane-1,2,4-trione (CID 101020851) is 4-(2-hydroxy-4,6-dimethoxyphenyl)-1-naphthalen-2-ylbutane-1,2,4-trione.
What is the SMILES notation for 4-(2-hydroxy-4,6-dimethoxyphenyl)-1-naphthalen-2-ylbutane-1,2,4-trione?
The canonical SMILES for 4-(2-hydroxy-4,6-dimethoxyphenyl)-1-naphthalen-2-ylbutane-1,2,4-trione is COc1cc(O)c(C(=O)CC(=O)C(=O)c2ccc3ccccc3c2)c(OC)c1.
What is the InChIKey of 4-(2-hydroxy-4,6-dimethoxyphenyl)-1-naphthalen-2-ylbutane-1,2,4-trione?
The InChIKey is QTXPDZXBJJQRMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18O6/c1-27-16-10-17(23)21(20(11-16)28-2)18(24)12-19(25)22(26)15-8-7-13-5-3-4-6-14(13)9-15/h3-11,23H,12H2,1-2H3.
What are the key properties of 4-(2-hydroxy-4,6-dimethoxyphenyl)-1-naphthalen-2-ylbutane-1,2,4-trione?
4-(2-hydroxy-4,6-dimethoxyphenyl)-1-naphthalen-2-ylbutane-1,2,4-trione has a molecular weight of 378.38 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxy-4,6-dimethoxyphenyl)-1-naphthalen-2-ylbutane-1,2,4-trione is sourced from PubChem (CID 101020851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).