1-ethylperoxy-6,7-dimethoxyphenanthrene-9-carboxylic acid

C19H18O6 — CID 141227516

IUPAC1-ethylperoxy-6,7-dimethoxyphenanthrene-9-carboxylic acid
SMILESCCOOc1cccc2c1cc(C(=O)O)c1cc(OC)c(OC)cc12
InChIInChI=1S/C19H18O6/c1-4-24-25-16-7-5-6-11-12-9-17(22-2)18(23-3)10-13(12)15(19(20)21)8-14(11)16/h5-10H,4H2,1-3H3,(H,20,21)
InChIKeyOPKDBBHRCOPHQA-UHFFFAOYSA-N
MW342.35 g/mol
LogP4.04
Rot. Bonds6

About 1-ethylperoxy-6,7-dimethoxyphenanthrene-9-carboxylic acid

1-ethylperoxy-6,7-dimethoxyphenanthrene-9-carboxylic acid (PubChem CID 141227516) has the molecular formula C19H18O6 and a molecular weight of 342.35 g/mol. Its IUPAC name is 1-ethylperoxy-6,7-dimethoxyphenanthrene-9-carboxylic acid.

Molecular Properties

Compound Name1-ethylperoxy-6,7-dimethoxyphenanthrene-9-carboxylic acid
PubChem CID141227516
Molecular FormulaC19H18O6
Molecular Weight342.35 g/mol
Exact Mass342.11
IUPAC Name1-ethylperoxy-6,7-dimethoxyphenanthrene-9-carboxylic acid
SMILESCCOOc1cccc2c1cc(C(=O)O)c1cc(OC)c(OC)cc12
InChIInChI=1S/C19H18O6/c1-4-24-25-16-7-5-6-11-12-9-17(22-2)18(23-3)10-13(12)15(19(20)21)8-14(11)16/h5-10H,4H2,1-3H3,(H,20,21)
InChIKeyOPKDBBHRCOPHQA-UHFFFAOYSA-N
XLogP4.04
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

5-methoxynaphthalene-2,3-dicarboxylic acid
CID 10467078
3-methoxyphenanthrene-2-carboxylic acid
CID 44721157
8-methoxy-2-pentan-3-ylquinoline-4-carboxylic acid
CID 5079636
3-(2,4-dimethylphenoxy)-2-ethylperoxybenzoic acid
CID 88652542
3,4,6,7-tetramethoxyphenanthrene-9-carboxylic acid
CID 141397610
ethyl 3,8-dimethoxynaphthalene-2-carboxylate
CID 170872170
2-(3-ethoxyphenyl)-8-methoxyquinoline-4-carboxylic acid
CID 7139832
2,3-dimethoxybenzoic acid;platinum;hydrate
CID 174478854
3-ethoxy-2,4-dimethoxybenzoic acid
CID 171009382
1,5-dimethoxyisoquinoline-3-carboxylic acid
CID 57440903
8-methoxy-2-methylsulfonylquinoline-4-carboxylic acid
CID 15179627
8,9-dimethoxy-3-oxo-2H-benzo[h]isoquinoline-6-carboxylic acid
CID 87764780

Frequently Asked Questions

What is the IUPAC name of 1-ethylperoxy-6,7-dimethoxyphenanthrene-9-carboxylic acid?
The IUPAC name of 1-ethylperoxy-6,7-dimethoxyphenanthrene-9-carboxylic acid (CID 141227516) is 1-ethylperoxy-6,7-dimethoxyphenanthrene-9-carboxylic acid.
What is the SMILES notation for 1-ethylperoxy-6,7-dimethoxyphenanthrene-9-carboxylic acid?
The canonical SMILES for 1-ethylperoxy-6,7-dimethoxyphenanthrene-9-carboxylic acid is CCOOc1cccc2c1cc(C(=O)O)c1cc(OC)c(OC)cc12.
What is the InChIKey of 1-ethylperoxy-6,7-dimethoxyphenanthrene-9-carboxylic acid?
The InChIKey is OPKDBBHRCOPHQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O6/c1-4-24-25-16-7-5-6-11-12-9-17(22-2)18(23-3)10-13(12)15(19(20)21)8-14(11)16/h5-10H,4H2,1-3H3,(H,20,21).
What are the key properties of 1-ethylperoxy-6,7-dimethoxyphenanthrene-9-carboxylic acid?
1-ethylperoxy-6,7-dimethoxyphenanthrene-9-carboxylic acid has a molecular weight of 342.35 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylperoxy-6,7-dimethoxyphenanthrene-9-carboxylic acid is sourced from PubChem (CID 141227516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).