1-ethyl-3-(3-methoxyphenyl)-3,4-dihydro-1H-isochromene-5,6-diol

C18H20O4 — CID 159676212

IUPAC1-ethyl-3-(3-methoxyphenyl)-3,4-dihydro-1H-isochromene-5,6-diol
SMILESCCC1OC(c2cccc(OC)c2)Cc2c1ccc(O)c2O
InChIInChI=1S/C18H20O4/c1-3-16-13-7-8-15(19)18(20)14(13)10-17(22-16)11-5-4-6-12(9-11)21-2/h4-9,16-17,19-20H,3,10H2,1-2H3
InChIKeyUEVJVVSTLQGDIJ-UHFFFAOYSA-N
MW300.35 g/mol
LogP3.87
Rot. Bonds3

About 1-ethyl-3-(3-methoxyphenyl)-3,4-dihydro-1H-isochromene-5,6-diol

1-ethyl-3-(3-methoxyphenyl)-3,4-dihydro-1H-isochromene-5,6-diol (PubChem CID 159676212) has the molecular formula C18H20O4 and a molecular weight of 300.35 g/mol. Its IUPAC name is 1-ethyl-3-(3-methoxyphenyl)-3,4-dihydro-1H-isochromene-5,6-diol.

Molecular Properties

Compound Name1-ethyl-3-(3-methoxyphenyl)-3,4-dihydro-1H-isochromene-5,6-diol
PubChem CID159676212
Molecular FormulaC18H20O4
Molecular Weight300.35 g/mol
Exact Mass300.14
IUPAC Name1-ethyl-3-(3-methoxyphenyl)-3,4-dihydro-1H-isochromene-5,6-diol
SMILESCCC1OC(c2cccc(OC)c2)Cc2c1ccc(O)c2O
InChIInChI=1S/C18H20O4/c1-3-16-13-7-8-15(19)18(20)14(13)10-17(22-16)11-5-4-6-12(9-11)21-2/h4-9,16-17,19-20H,3,10H2,1-2H3
InChIKeyUEVJVVSTLQGDIJ-UHFFFAOYSA-N
XLogP3.87
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-ethyl-3-(3-methoxyphenyl)-3,4-dihydro-1H-isochromene-5,6-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-(3-methoxyphenyl)oxirane
CID 22882163
ethane;1-ethyl-3-(oxan-4-yl)-3,4-dihydro-1H-isochromene-5,6-diol
CID 167565257
2-(3-hydroxyphenyl)-4-(3-methoxyphenyl)-3,4-dihydro-2H-chromen-7-ol
CID 69262999
7-methoxy-2-(3-methoxyphenyl)-3,4-dihydro-2H-chromen-4-ol
CID 114714356
[5-(3-methoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]methanamine
CID 105458828
(1R,4R,6S)-4-(3-methoxyphenyl)-3,7-dioxabicyclo[4.1.0]heptane
CID 100945526
1-cyclopropyl-3-methoxybenzene;methanol
CID 70274289
5-(3-methoxyphenyl)-1,3-oxazolidine
CID 82280696
2-(3-methoxyphenyl)-2,3-dihydropyran-4-one
CID 11287173
3-(3-methoxyphenyl)oxetane
CID 130113867
2-(3-methoxyphenyl)-1,3-dioxolane
CID 11062994
1-(3-methoxyphenyl)-3,4-dihydro-1H-isochromen-6-ol
CID 132523813

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-methoxyphenyl)-3,4-dihydro-1H-isochromene-5,6-diol?
The IUPAC name of 1-ethyl-3-(3-methoxyphenyl)-3,4-dihydro-1H-isochromene-5,6-diol (CID 159676212) is 1-ethyl-3-(3-methoxyphenyl)-3,4-dihydro-1H-isochromene-5,6-diol.
What is the SMILES notation for 1-ethyl-3-(3-methoxyphenyl)-3,4-dihydro-1H-isochromene-5,6-diol?
The canonical SMILES for 1-ethyl-3-(3-methoxyphenyl)-3,4-dihydro-1H-isochromene-5,6-diol is CCC1OC(c2cccc(OC)c2)Cc2c1ccc(O)c2O.
What is the InChIKey of 1-ethyl-3-(3-methoxyphenyl)-3,4-dihydro-1H-isochromene-5,6-diol?
The InChIKey is UEVJVVSTLQGDIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O4/c1-3-16-13-7-8-15(19)18(20)14(13)10-17(22-16)11-5-4-6-12(9-11)21-2/h4-9,16-17,19-20H,3,10H2,1-2H3.
What are the key properties of 1-ethyl-3-(3-methoxyphenyl)-3,4-dihydro-1H-isochromene-5,6-diol?
1-ethyl-3-(3-methoxyphenyl)-3,4-dihydro-1H-isochromene-5,6-diol has a molecular weight of 300.35 g/mol, XLogP of 3.87, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-methoxyphenyl)-3,4-dihydro-1H-isochromene-5,6-diol is sourced from PubChem (CID 159676212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).