3-prop-2-enyl-6-[2-(3-prop-2-enyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-2,4-dihydro-1,3-benzoxazine

C25H30N2O2 — CID 58249145

IUPAC3-prop-2-enyl-6-[2-(3-prop-2-enyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-2,4-dihydro-1,3-benzoxazine
SMILESC=CCN1COc2ccc(C(C)(C)c3ccc4c(c3)CN(CC=C)CO4)cc2C1
InChIInChI=1S/C25H30N2O2/c1-5-11-26-15-19-13-21(7-9-23(19)28-17-26)25(3,4)22-8-10-24-20(14-22)16-27(12-6-2)18-29-24/h5-10,13-14H,1-2,11-12,15-18H2,3-4H3
InChIKeyKJPOWHXBVIYKJN-UHFFFAOYSA-N
MW390.53 g/mol
LogP4.69
Rot. Bonds6

About 3-prop-2-enyl-6-[2-(3-prop-2-enyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-2,4-dihydro-1,3-benzoxazine

3-prop-2-enyl-6-[2-(3-prop-2-enyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-2,4-dihydro-1,3-benzoxazine (PubChem CID 58249145) has the molecular formula C25H30N2O2 and a molecular weight of 390.53 g/mol. Its IUPAC name is 3-prop-2-enyl-6-[2-(3-prop-2-enyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-2,4-dihydro-1,3-benzoxazine.

Molecular Properties

Compound Name3-prop-2-enyl-6-[2-(3-prop-2-enyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-2,4-dihydro-1,3-benzoxazine
PubChem CID58249145
Molecular FormulaC25H30N2O2
Molecular Weight390.53 g/mol
Exact Mass390.23
IUPAC Name3-prop-2-enyl-6-[2-(3-prop-2-enyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-2,4-dihydro-1,3-benzoxazine
SMILESC=CCN1COc2ccc(C(C)(C)c3ccc4c(c3)CN(CC=C)CO4)cc2C1
InChIInChI=1S/C25H30N2O2/c1-5-11-26-15-19-13-21(7-9-23(19)28-17-26)25(3,4)22-8-10-24-20(14-22)16-27(12-6-2)18-29-24/h5-10,13-14H,1-2,11-12,15-18H2,3-4H3
InChIKeyKJPOWHXBVIYKJN-UHFFFAOYSA-N
XLogP4.69
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-prop-2-enyl-6-[2-(3-prop-2-enyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-2,4-dihydro-1,3-benzoxazine?
The IUPAC name of 3-prop-2-enyl-6-[2-(3-prop-2-enyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-2,4-dihydro-1,3-benzoxazine (CID 58249145) is 3-prop-2-enyl-6-[2-(3-prop-2-enyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-2,4-dihydro-1,3-benzoxazine.
What is the SMILES notation for 3-prop-2-enyl-6-[2-(3-prop-2-enyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-2,4-dihydro-1,3-benzoxazine?
The canonical SMILES for 3-prop-2-enyl-6-[2-(3-prop-2-enyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-2,4-dihydro-1,3-benzoxazine is C=CCN1COc2ccc(C(C)(C)c3ccc4c(c3)CN(CC=C)CO4)cc2C1.
What is the InChIKey of 3-prop-2-enyl-6-[2-(3-prop-2-enyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-2,4-dihydro-1,3-benzoxazine?
The InChIKey is KJPOWHXBVIYKJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O2/c1-5-11-26-15-19-13-21(7-9-23(19)28-17-26)25(3,4)22-8-10-24-20(14-22)16-27(12-6-2)18-29-24/h5-10,13-14H,1-2,11-12,15-18H2,3-4H3.
What are the key properties of 3-prop-2-enyl-6-[2-(3-prop-2-enyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-2,4-dihydro-1,3-benzoxazine?
3-prop-2-enyl-6-[2-(3-prop-2-enyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-2,4-dihydro-1,3-benzoxazine has a molecular weight of 390.53 g/mol, XLogP of 4.69, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-enyl-6-[2-(3-prop-2-enyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-2,4-dihydro-1,3-benzoxazine is sourced from PubChem (CID 58249145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).