1-(2,3-dimethoxyphenyl)-3-(1-hydroxynaphthalen-2-yl)propane-1,3-dione

C21H18O5 — CID 141317727

IUPAC1-(2,3-dimethoxyphenyl)-3-(1-hydroxynaphthalen-2-yl)propane-1,3-dione
SMILESCOc1cccc(C(=O)CC(=O)c2ccc3ccccc3c2O)c1OC
InChIInChI=1S/C21H18O5/c1-25-19-9-5-8-16(21(19)26-2)18(23)12-17(22)15-11-10-13-6-3-4-7-14(13)20(15)24/h3-11,24H,12H2,1-2H3
InChIKeyFDLMNNNPJNZQAO-UHFFFAOYSA-N
MW350.37 g/mol
LogP4.02
Rot. Bonds6

About 1-(2,3-dimethoxyphenyl)-3-(1-hydroxynaphthalen-2-yl)propane-1,3-dione

1-(2,3-dimethoxyphenyl)-3-(1-hydroxynaphthalen-2-yl)propane-1,3-dione (PubChem CID 141317727) has the molecular formula C21H18O5 and a molecular weight of 350.37 g/mol. Its IUPAC name is 1-(2,3-dimethoxyphenyl)-3-(1-hydroxynaphthalen-2-yl)propane-1,3-dione.

Molecular Properties

Compound Name1-(2,3-dimethoxyphenyl)-3-(1-hydroxynaphthalen-2-yl)propane-1,3-dione
PubChem CID141317727
Molecular FormulaC21H18O5
Molecular Weight350.37 g/mol
Exact Mass350.12
IUPAC Name1-(2,3-dimethoxyphenyl)-3-(1-hydroxynaphthalen-2-yl)propane-1,3-dione
SMILESCOc1cccc(C(=O)CC(=O)c2ccc3ccccc3c2O)c1OC
InChIInChI=1S/C21H18O5/c1-25-19-9-5-8-16(21(19)26-2)18(23)12-17(22)15-11-10-13-6-3-4-7-14(13)20(15)24/h3-11,24H,12H2,1-2H3
InChIKeyFDLMNNNPJNZQAO-UHFFFAOYSA-N
XLogP4.02
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethoxyphenyl)-3-(1-hydroxynaphthalen-2-yl)propane-1,3-dione?
The IUPAC name of 1-(2,3-dimethoxyphenyl)-3-(1-hydroxynaphthalen-2-yl)propane-1,3-dione (CID 141317727) is 1-(2,3-dimethoxyphenyl)-3-(1-hydroxynaphthalen-2-yl)propane-1,3-dione.
What is the SMILES notation for 1-(2,3-dimethoxyphenyl)-3-(1-hydroxynaphthalen-2-yl)propane-1,3-dione?
The canonical SMILES for 1-(2,3-dimethoxyphenyl)-3-(1-hydroxynaphthalen-2-yl)propane-1,3-dione is COc1cccc(C(=O)CC(=O)c2ccc3ccccc3c2O)c1OC.
What is the InChIKey of 1-(2,3-dimethoxyphenyl)-3-(1-hydroxynaphthalen-2-yl)propane-1,3-dione?
The InChIKey is FDLMNNNPJNZQAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O5/c1-25-19-9-5-8-16(21(19)26-2)18(23)12-17(22)15-11-10-13-6-3-4-7-14(13)20(15)24/h3-11,24H,12H2,1-2H3.
What are the key properties of 1-(2,3-dimethoxyphenyl)-3-(1-hydroxynaphthalen-2-yl)propane-1,3-dione?
1-(2,3-dimethoxyphenyl)-3-(1-hydroxynaphthalen-2-yl)propane-1,3-dione has a molecular weight of 350.37 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethoxyphenyl)-3-(1-hydroxynaphthalen-2-yl)propane-1,3-dione is sourced from PubChem (CID 141317727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).