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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Related Compounds

2,3-bis(ethenyl)-4-phenyl-1,4-benzoxazine
CID 145125517
2,3-bis(ethenyl)-4-phenyl-1,4-benzoxazine;ethane
CID 145383928
4-(4-bromophenyl)-3-ethenyl-2-[(Z)-prop-1-enyl]-1,4-benzoxazine
CID 139317797
10-[4-[4,6-bis(4-ethylphenyl)-1,3,5-triazin-2-yl]phenyl]phenoxazine
CID 118528361
10-[4-[4-(4-phenoxazin-10-ylphenyl)-6-[4-[2-(9H-xanthen-9-yl)ethyl]phenyl]-1,3,5-triazin-2-yl]phenyl]phenoxazine
CID 123917393
3-[2,3-bis(ethenyl)-1,4-benzoxazin-4-yl]-N-ethyl-N-(2-methoxyethyl)propan-1-amine
CID 143961246
1-(4-phenoxazin-10-ylphenyl)pentan-1-one
CID 140927761
2,3-bis(ethenyl)-1,4-benzodioxine;ethane
CID 144875800
10-[3,5-bis(4-methylphenyl)phenyl]phenoxazine;10-[3,5-bis(4-pentylphenyl)phenyl]phenoxazine
CID 123712674
3-[4-[[4-(3-hydroxypropyl)phenyl]methyl]phenyl]propan-1-ol
CID 91082526
(5E,6E)-2,3-bis(ethenyl)-6-ethylidene-4-phenyl-5-prop-2-enylidene-1,4-oxazine
CID 145446589
isocyanic acid;3-phenylpropan-1-ol
CID 174947619

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).