2-[(2-propan-2-ylphenyl)methyl]-4-prop-2-enyl-2,3-dihydro-1,4-benzoxazin-7-ol

C21H25NO2 — CID 82229432

IUPAC2-[(2-propan-2-ylphenyl)methyl]-4-prop-2-enyl-2,3-dihydro-1,4-benzoxazin-7-ol
SMILESC=CCN1CC(Cc2ccccc2C(C)C)Oc2cc(O)ccc21
InChIInChI=1S/C21H25NO2/c1-4-11-22-14-18(24-21-13-17(23)9-10-20(21)22)12-16-7-5-6-8-19(16)15(2)3/h4-10,13,15,18,23H,1,11-12,14H2,2-3H3
InChIKeySLSJQSOWFUPTNH-UHFFFAOYSA-N
MW323.44 g/mol
LogP4.51
Rot. Bonds5

About 2-[(2-propan-2-ylphenyl)methyl]-4-prop-2-enyl-2,3-dihydro-1,4-benzoxazin-7-ol

2-[(2-propan-2-ylphenyl)methyl]-4-prop-2-enyl-2,3-dihydro-1,4-benzoxazin-7-ol (PubChem CID 82229432) has the molecular formula C21H25NO2 and a molecular weight of 323.44 g/mol. Its IUPAC name is 2-[(2-propan-2-ylphenyl)methyl]-4-prop-2-enyl-2,3-dihydro-1,4-benzoxazin-7-ol.

Molecular Properties

Compound Name2-[(2-propan-2-ylphenyl)methyl]-4-prop-2-enyl-2,3-dihydro-1,4-benzoxazin-7-ol
PubChem CID82229432
Molecular FormulaC21H25NO2
Molecular Weight323.44 g/mol
Exact Mass323.19
IUPAC Name2-[(2-propan-2-ylphenyl)methyl]-4-prop-2-enyl-2,3-dihydro-1,4-benzoxazin-7-ol
SMILESC=CCN1CC(Cc2ccccc2C(C)C)Oc2cc(O)ccc21
InChIInChI=1S/C21H25NO2/c1-4-11-22-14-18(24-21-13-17(23)9-10-20(21)22)12-16-7-5-6-8-19(16)15(2)3/h4-10,13,15,18,23H,1,11-12,14H2,2-3H3
InChIKeySLSJQSOWFUPTNH-UHFFFAOYSA-N
XLogP4.51
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-propan-2-ylphenyl)methyl]-4-prop-2-enyl-2,3-dihydro-1,4-benzoxazin-7-ol?
The IUPAC name of 2-[(2-propan-2-ylphenyl)methyl]-4-prop-2-enyl-2,3-dihydro-1,4-benzoxazin-7-ol (CID 82229432) is 2-[(2-propan-2-ylphenyl)methyl]-4-prop-2-enyl-2,3-dihydro-1,4-benzoxazin-7-ol.
What is the SMILES notation for 2-[(2-propan-2-ylphenyl)methyl]-4-prop-2-enyl-2,3-dihydro-1,4-benzoxazin-7-ol?
The canonical SMILES for 2-[(2-propan-2-ylphenyl)methyl]-4-prop-2-enyl-2,3-dihydro-1,4-benzoxazin-7-ol is C=CCN1CC(Cc2ccccc2C(C)C)Oc2cc(O)ccc21.
What is the InChIKey of 2-[(2-propan-2-ylphenyl)methyl]-4-prop-2-enyl-2,3-dihydro-1,4-benzoxazin-7-ol?
The InChIKey is SLSJQSOWFUPTNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO2/c1-4-11-22-14-18(24-21-13-17(23)9-10-20(21)22)12-16-7-5-6-8-19(16)15(2)3/h4-10,13,15,18,23H,1,11-12,14H2,2-3H3.
What are the key properties of 2-[(2-propan-2-ylphenyl)methyl]-4-prop-2-enyl-2,3-dihydro-1,4-benzoxazin-7-ol?
2-[(2-propan-2-ylphenyl)methyl]-4-prop-2-enyl-2,3-dihydro-1,4-benzoxazin-7-ol has a molecular weight of 323.44 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-propan-2-ylphenyl)methyl]-4-prop-2-enyl-2,3-dihydro-1,4-benzoxazin-7-ol is sourced from PubChem (CID 82229432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).