(2,3-dihydroxy-4-methoxyphenyl)-(4-ethoxyphenyl)methanone

C16H16O5 — CID 6728940

IUPAC(2,3-dihydroxy-4-methoxyphenyl)-(4-ethoxyphenyl)methanone
SMILESCCOc1ccc(C(=O)c2ccc(OC)c(O)c2O)cc1
InChIInChI=1S/C16H16O5/c1-3-21-11-6-4-10(5-7-11)14(17)12-8-9-13(20-2)16(19)15(12)18/h4-9,18-19H,3H2,1-2H3
InChIKeyNTAHJPYHXKMYBL-UHFFFAOYSA-N
MW288.30 g/mol
LogP2.74
Rot. Bonds5

About (2,3-dihydroxy-4-methoxyphenyl)-(4-ethoxyphenyl)methanone

(2,3-dihydroxy-4-methoxyphenyl)-(4-ethoxyphenyl)methanone (PubChem CID 6728940) has the molecular formula C16H16O5 and a molecular weight of 288.30 g/mol. Its IUPAC name is (2,3-dihydroxy-4-methoxyphenyl)-(4-ethoxyphenyl)methanone.

Molecular Properties

Compound Name(2,3-dihydroxy-4-methoxyphenyl)-(4-ethoxyphenyl)methanone
PubChem CID6728940
Molecular FormulaC16H16O5
Molecular Weight288.30 g/mol
Exact Mass288.10
IUPAC Name(2,3-dihydroxy-4-methoxyphenyl)-(4-ethoxyphenyl)methanone
SMILESCCOc1ccc(C(=O)c2ccc(OC)c(O)c2O)cc1
InChIInChI=1S/C16H16O5/c1-3-21-11-6-4-10(5-7-11)14(17)12-8-9-13(20-2)16(19)15(12)18/h4-9,18-19H,3H2,1-2H3
InChIKeyNTAHJPYHXKMYBL-UHFFFAOYSA-N
XLogP2.74
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3-dihydroxy-4-methoxyphenyl)-(4-ethoxyphenyl)methanone?
The IUPAC name of (2,3-dihydroxy-4-methoxyphenyl)-(4-ethoxyphenyl)methanone (CID 6728940) is (2,3-dihydroxy-4-methoxyphenyl)-(4-ethoxyphenyl)methanone.
What is the SMILES notation for (2,3-dihydroxy-4-methoxyphenyl)-(4-ethoxyphenyl)methanone?
The canonical SMILES for (2,3-dihydroxy-4-methoxyphenyl)-(4-ethoxyphenyl)methanone is CCOc1ccc(C(=O)c2ccc(OC)c(O)c2O)cc1.
What is the InChIKey of (2,3-dihydroxy-4-methoxyphenyl)-(4-ethoxyphenyl)methanone?
The InChIKey is NTAHJPYHXKMYBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O5/c1-3-21-11-6-4-10(5-7-11)14(17)12-8-9-13(20-2)16(19)15(12)18/h4-9,18-19H,3H2,1-2H3.
What are the key properties of (2,3-dihydroxy-4-methoxyphenyl)-(4-ethoxyphenyl)methanone?
(2,3-dihydroxy-4-methoxyphenyl)-(4-ethoxyphenyl)methanone has a molecular weight of 288.30 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dihydroxy-4-methoxyphenyl)-(4-ethoxyphenyl)methanone is sourced from PubChem (CID 6728940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).