3-[4-[2,3-bis(ethenyl)-1,4-benzoxazin-4-yl]phenyl]propan-1-ol

C21H21NO2 — CID 145210312

IUPAC3-[4-[2,3-bis(ethenyl)-1,4-benzoxazin-4-yl]phenyl]propan-1-ol
SMILESC=CC1=C(C=C)N(c2ccc(CCCO)cc2)c2ccccc2O1
InChIInChI=1S/C21H21NO2/c1-3-18-20(4-2)24-21-10-6-5-9-19(21)22(18)17-13-11-16(12-14-17)8-7-15-23/h3-6,9-14,23H,1-2,7-8,15H2
InChIKeyYRQAFRAWCLQJRA-UHFFFAOYSA-N
MW319.40 g/mol
LogP4.73
Rot. Bonds6

About 3-[4-[2,3-bis(ethenyl)-1,4-benzoxazin-4-yl]phenyl]propan-1-ol

3-[4-[2,3-bis(ethenyl)-1,4-benzoxazin-4-yl]phenyl]propan-1-ol (PubChem CID 145210312) has the molecular formula C21H21NO2 and a molecular weight of 319.40 g/mol. Its IUPAC name is 3-[4-[2,3-bis(ethenyl)-1,4-benzoxazin-4-yl]phenyl]propan-1-ol.

Molecular Properties

Compound Name3-[4-[2,3-bis(ethenyl)-1,4-benzoxazin-4-yl]phenyl]propan-1-ol
PubChem CID145210312
Molecular FormulaC21H21NO2
Molecular Weight319.40 g/mol
Exact Mass319.16
IUPAC Name3-[4-[2,3-bis(ethenyl)-1,4-benzoxazin-4-yl]phenyl]propan-1-ol
SMILESC=CC1=C(C=C)N(c2ccc(CCCO)cc2)c2ccccc2O1
InChIInChI=1S/C21H21NO2/c1-3-18-20(4-2)24-21-10-6-5-9-19(21)22(18)17-13-11-16(12-14-17)8-7-15-23/h3-6,9-14,23H,1-2,7-8,15H2
InChIKeyYRQAFRAWCLQJRA-UHFFFAOYSA-N
XLogP4.73
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2,3-bis(ethenyl)-1,4-benzoxazin-4-yl]phenyl]propan-1-ol?
The IUPAC name of 3-[4-[2,3-bis(ethenyl)-1,4-benzoxazin-4-yl]phenyl]propan-1-ol (CID 145210312) is 3-[4-[2,3-bis(ethenyl)-1,4-benzoxazin-4-yl]phenyl]propan-1-ol.
What is the SMILES notation for 3-[4-[2,3-bis(ethenyl)-1,4-benzoxazin-4-yl]phenyl]propan-1-ol?
The canonical SMILES for 3-[4-[2,3-bis(ethenyl)-1,4-benzoxazin-4-yl]phenyl]propan-1-ol is C=CC1=C(C=C)N(c2ccc(CCCO)cc2)c2ccccc2O1.
What is the InChIKey of 3-[4-[2,3-bis(ethenyl)-1,4-benzoxazin-4-yl]phenyl]propan-1-ol?
The InChIKey is YRQAFRAWCLQJRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO2/c1-3-18-20(4-2)24-21-10-6-5-9-19(21)22(18)17-13-11-16(12-14-17)8-7-15-23/h3-6,9-14,23H,1-2,7-8,15H2.
What are the key properties of 3-[4-[2,3-bis(ethenyl)-1,4-benzoxazin-4-yl]phenyl]propan-1-ol?
3-[4-[2,3-bis(ethenyl)-1,4-benzoxazin-4-yl]phenyl]propan-1-ol has a molecular weight of 319.40 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2,3-bis(ethenyl)-1,4-benzoxazin-4-yl]phenyl]propan-1-ol is sourced from PubChem (CID 145210312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).