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

C25H23NO3 — CID 24896581

IUPAC4-[3-(1-phenylethyl)-4,8-dihydro-2H-pyrano[3,2-g][1,3]benzoxazin-7-yl]phenol
SMILESCC(c1ccccc1)N1COc2cc3c(cc2C1)C=C(c1ccc(O)cc1)CO3
InChIInChI=1S/C25H23NO3/c1-17(18-5-3-2-4-6-18)26-14-21-11-20-12-22(19-7-9-23(27)10-8-19)15-28-24(20)13-25(21)29-16-26/h2-13,17,27H,14-16H2,1H3
InChIKeyIVXLNHVJWUMNFI-UHFFFAOYSA-N
MW385.46 g/mol
LogP5.24
Rot. Bonds3

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

4-[3-(1-phenylethyl)-4,8-dihydro-2H-pyrano[3,2-g][1,3]benzoxazin-7-yl]phenol (PubChem CID 24896581) has the molecular formula C25H23NO3 and a molecular weight of 385.46 g/mol. Its IUPAC name is 4-[3-(1-phenylethyl)-4,8-dihydro-2H-pyrano[3,2-g][1,3]benzoxazin-7-yl]phenol.

Molecular Properties

Compound Name4-[3-(1-phenylethyl)-4,8-dihydro-2H-pyrano[3,2-g][1,3]benzoxazin-7-yl]phenol
PubChem CID24896581
Molecular FormulaC25H23NO3
Molecular Weight385.46 g/mol
Exact Mass385.17
IUPAC Name4-[3-(1-phenylethyl)-4,8-dihydro-2H-pyrano[3,2-g][1,3]benzoxazin-7-yl]phenol
SMILESCC(c1ccccc1)N1COc2cc3c(cc2C1)C=C(c1ccc(O)cc1)CO3
InChIInChI=1S/C25H23NO3/c1-17(18-5-3-2-4-6-18)26-14-21-11-20-12-22(19-7-9-23(27)10-8-19)15-28-24(20)13-25(21)29-16-26/h2-13,17,27H,14-16H2,1H3
InChIKeyIVXLNHVJWUMNFI-UHFFFAOYSA-N
XLogP5.24
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.46
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(1-phenylethyl)-4,8-dihydro-2H-pyrano[3,2-g][1,3]benzoxazin-7-yl]phenol?
The IUPAC name of 4-[3-(1-phenylethyl)-4,8-dihydro-2H-pyrano[3,2-g][1,3]benzoxazin-7-yl]phenol (CID 24896581) is 4-[3-(1-phenylethyl)-4,8-dihydro-2H-pyrano[3,2-g][1,3]benzoxazin-7-yl]phenol.
What is the SMILES notation for 4-[3-(1-phenylethyl)-4,8-dihydro-2H-pyrano[3,2-g][1,3]benzoxazin-7-yl]phenol?
The canonical SMILES for 4-[3-(1-phenylethyl)-4,8-dihydro-2H-pyrano[3,2-g][1,3]benzoxazin-7-yl]phenol is CC(c1ccccc1)N1COc2cc3c(cc2C1)C=C(c1ccc(O)cc1)CO3.
What is the InChIKey of 4-[3-(1-phenylethyl)-4,8-dihydro-2H-pyrano[3,2-g][1,3]benzoxazin-7-yl]phenol?
The InChIKey is IVXLNHVJWUMNFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO3/c1-17(18-5-3-2-4-6-18)26-14-21-11-20-12-22(19-7-9-23(27)10-8-19)15-28-24(20)13-25(21)29-16-26/h2-13,17,27H,14-16H2,1H3.
What are the key properties of 4-[3-(1-phenylethyl)-4,8-dihydro-2H-pyrano[3,2-g][1,3]benzoxazin-7-yl]phenol?
4-[3-(1-phenylethyl)-4,8-dihydro-2H-pyrano[3,2-g][1,3]benzoxazin-7-yl]phenol has a molecular weight of 385.46 g/mol, XLogP of 5.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1-phenylethyl)-4,8-dihydro-2H-pyrano[3,2-g][1,3]benzoxazin-7-yl]phenol is sourced from PubChem (CID 24896581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).