4-[3-(2-hydroxyethyl)-4,8-dihydro-2H-pyrano[3,2-g][1,3]benzoxazin-7-yl]phenol

C19H19NO4 — CID 122195657

IUPAC4-[3-(2-hydroxyethyl)-4,8-dihydro-2H-pyrano[3,2-g][1,3]benzoxazin-7-yl]phenol
SMILESOCCN1COc2cc3c(cc2C1)C=C(c1ccc(O)cc1)CO3
InChIInChI=1S/C19H19NO4/c21-6-5-20-10-15-7-14-8-16(13-1-3-17(22)4-2-13)11-23-18(14)9-19(15)24-12-20/h1-4,7-9,21-22H,5-6,10-12H2
InChIKeyVCPMAKIOQXWXGJ-UHFFFAOYSA-N
MW325.36 g/mol
LogP2.47
Rot. Bonds3

About 4-[3-(2-hydroxyethyl)-4,8-dihydro-2H-pyrano[3,2-g][1,3]benzoxazin-7-yl]phenol

4-[3-(2-hydroxyethyl)-4,8-dihydro-2H-pyrano[3,2-g][1,3]benzoxazin-7-yl]phenol (PubChem CID 122195657) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is 4-[3-(2-hydroxyethyl)-4,8-dihydro-2H-pyrano[3,2-g][1,3]benzoxazin-7-yl]phenol.

Molecular Properties

Compound Name4-[3-(2-hydroxyethyl)-4,8-dihydro-2H-pyrano[3,2-g][1,3]benzoxazin-7-yl]phenol
PubChem CID122195657
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Name4-[3-(2-hydroxyethyl)-4,8-dihydro-2H-pyrano[3,2-g][1,3]benzoxazin-7-yl]phenol
SMILESOCCN1COc2cc3c(cc2C1)C=C(c1ccc(O)cc1)CO3
InChIInChI=1S/C19H19NO4/c21-6-5-20-10-15-7-14-8-16(13-1-3-17(22)4-2-13)11-23-18(14)9-19(15)24-12-20/h1-4,7-9,21-22H,5-6,10-12H2
InChIKeyVCPMAKIOQXWXGJ-UHFFFAOYSA-N
XLogP2.47
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 4-[3-(2-hydroxyethyl)-4,8-dihydro-2H-pyrano[3,2-g][1,3]benzoxazin-7-yl]phenol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-hydroxyethyl)-4,8-dihydro-2H-pyrano[3,2-g][1,3]benzoxazin-7-yl]phenol?
The IUPAC name of 4-[3-(2-hydroxyethyl)-4,8-dihydro-2H-pyrano[3,2-g][1,3]benzoxazin-7-yl]phenol (CID 122195657) is 4-[3-(2-hydroxyethyl)-4,8-dihydro-2H-pyrano[3,2-g][1,3]benzoxazin-7-yl]phenol.
What is the SMILES notation for 4-[3-(2-hydroxyethyl)-4,8-dihydro-2H-pyrano[3,2-g][1,3]benzoxazin-7-yl]phenol?
The canonical SMILES for 4-[3-(2-hydroxyethyl)-4,8-dihydro-2H-pyrano[3,2-g][1,3]benzoxazin-7-yl]phenol is OCCN1COc2cc3c(cc2C1)C=C(c1ccc(O)cc1)CO3.
What is the InChIKey of 4-[3-(2-hydroxyethyl)-4,8-dihydro-2H-pyrano[3,2-g][1,3]benzoxazin-7-yl]phenol?
The InChIKey is VCPMAKIOQXWXGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4/c21-6-5-20-10-15-7-14-8-16(13-1-3-17(22)4-2-13)11-23-18(14)9-19(15)24-12-20/h1-4,7-9,21-22H,5-6,10-12H2.
What are the key properties of 4-[3-(2-hydroxyethyl)-4,8-dihydro-2H-pyrano[3,2-g][1,3]benzoxazin-7-yl]phenol?
4-[3-(2-hydroxyethyl)-4,8-dihydro-2H-pyrano[3,2-g][1,3]benzoxazin-7-yl]phenol has a molecular weight of 325.36 g/mol, XLogP of 2.47, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-hydroxyethyl)-4,8-dihydro-2H-pyrano[3,2-g][1,3]benzoxazin-7-yl]phenol is sourced from PubChem (CID 122195657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).