1,2,2-tris(3-prop-2-enyl-2,4-dihydro-1,3-benzoxazin-6-yl)ethanol

C35H39N3O4 — CID 138694901

IUPAC1,2,2-tris(3-prop-2-enyl-2,4-dihydro-1,3-benzoxazin-6-yl)ethanol
SMILESC=CCN1COc2ccc(C(O)C(c3ccc4c(c3)CN(CC=C)CO4)c3ccc4c(c3)CN(CC=C)CO4)cc2C1
InChIInChI=1S/C35H39N3O4/c1-4-13-36-19-28-16-25(7-10-31(28)40-22-36)34(26-8-11-32-29(17-26)20-37(14-5-2)23-41-32)35(39)27-9-12-33-30(18-27)21-38(15-6-3)24-42-33/h4-12,16-18,34-35,39H,1-3,13-15,19-24H2
InChIKeyQMJNMOTZESMOMI-UHFFFAOYSA-N
MW565.71 g/mol
LogP5.57
Rot. Bonds10

About 1,2,2-tris(3-prop-2-enyl-2,4-dihydro-1,3-benzoxazin-6-yl)ethanol

1,2,2-tris(3-prop-2-enyl-2,4-dihydro-1,3-benzoxazin-6-yl)ethanol (PubChem CID 138694901) has the molecular formula C35H39N3O4 and a molecular weight of 565.71 g/mol. Its IUPAC name is 1,2,2-tris(3-prop-2-enyl-2,4-dihydro-1,3-benzoxazin-6-yl)ethanol.

Molecular Properties

Compound Name1,2,2-tris(3-prop-2-enyl-2,4-dihydro-1,3-benzoxazin-6-yl)ethanol
PubChem CID138694901
Molecular FormulaC35H39N3O4
Molecular Weight565.71 g/mol
Exact Mass565.29
IUPAC Name1,2,2-tris(3-prop-2-enyl-2,4-dihydro-1,3-benzoxazin-6-yl)ethanol
SMILESC=CCN1COc2ccc(C(O)C(c3ccc4c(c3)CN(CC=C)CO4)c3ccc4c(c3)CN(CC=C)CO4)cc2C1
InChIInChI=1S/C35H39N3O4/c1-4-13-36-19-28-16-25(7-10-31(28)40-22-36)34(26-8-11-32-29(17-26)20-37(14-5-2)23-41-32)35(39)27-9-12-33-30(18-27)21-38(15-6-3)24-42-33/h4-12,16-18,34-35,39H,1-3,13-15,19-24H2
InChIKeyQMJNMOTZESMOMI-UHFFFAOYSA-N
XLogP5.57
TPSA57.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.71
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 1,2,2-tris(3-prop-2-enyl-2,4-dihydro-1,3-benzoxazin-6-yl)ethanol?
The IUPAC name of 1,2,2-tris(3-prop-2-enyl-2,4-dihydro-1,3-benzoxazin-6-yl)ethanol (CID 138694901) is 1,2,2-tris(3-prop-2-enyl-2,4-dihydro-1,3-benzoxazin-6-yl)ethanol.
What is the SMILES notation for 1,2,2-tris(3-prop-2-enyl-2,4-dihydro-1,3-benzoxazin-6-yl)ethanol?
The canonical SMILES for 1,2,2-tris(3-prop-2-enyl-2,4-dihydro-1,3-benzoxazin-6-yl)ethanol is C=CCN1COc2ccc(C(O)C(c3ccc4c(c3)CN(CC=C)CO4)c3ccc4c(c3)CN(CC=C)CO4)cc2C1.
What is the InChIKey of 1,2,2-tris(3-prop-2-enyl-2,4-dihydro-1,3-benzoxazin-6-yl)ethanol?
The InChIKey is QMJNMOTZESMOMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N3O4/c1-4-13-36-19-28-16-25(7-10-31(28)40-22-36)34(26-8-11-32-29(17-26)20-37(14-5-2)23-41-32)35(39)27-9-12-33-30(18-27)21-38(15-6-3)24-42-33/h4-12,16-18,34-35,39H,1-3,13-15,19-24H2.
What are the key properties of 1,2,2-tris(3-prop-2-enyl-2,4-dihydro-1,3-benzoxazin-6-yl)ethanol?
1,2,2-tris(3-prop-2-enyl-2,4-dihydro-1,3-benzoxazin-6-yl)ethanol has a molecular weight of 565.71 g/mol, XLogP of 5.57, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,2-tris(3-prop-2-enyl-2,4-dihydro-1,3-benzoxazin-6-yl)ethanol is sourced from PubChem (CID 138694901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).