phenyl(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)methanone

C19H20O5 — CID 914983

IUPACphenyl(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)methanone
SMILESO=C(c1ccccc1)c1ccc2c(c1)OCCOCCOCCO2
InChIInChI=1S/C19H20O5/c20-19(15-4-2-1-3-5-15)16-6-7-17-18(14-16)24-13-11-22-9-8-21-10-12-23-17/h1-7,14H,8-13H2
InChIKeyYHFDFYQXSAIPLL-UHFFFAOYSA-N
MW328.36 g/mol
LogP2.72
Rot. Bonds2

About phenyl(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)methanone

phenyl(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)methanone (PubChem CID 914983) has the molecular formula C19H20O5 and a molecular weight of 328.36 g/mol. Its IUPAC name is phenyl(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)methanone.

Molecular Properties

Compound Namephenyl(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)methanone
PubChem CID914983
Molecular FormulaC19H20O5
Molecular Weight328.36 g/mol
Exact Mass328.13
IUPAC Namephenyl(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)methanone
SMILESO=C(c1ccccc1)c1ccc2c(c1)OCCOCCOCCO2
InChIInChI=1S/C19H20O5/c20-19(15-4-2-1-3-5-15)16-6-7-17-18(14-16)24-13-11-22-9-8-21-10-12-23-17/h1-7,14H,8-13H2
InChIKeyYHFDFYQXSAIPLL-UHFFFAOYSA-N
XLogP2.72
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Acetovanillone
CID 2214
Eugenyl benzoate
CID 62362
Veratraldehyde
CID 8419
Gingerenone A
CID 5281775
Vanillin isobutyrate
CID 539829
Vanillin acetate
CID 61229
3',4'-Dimethoxyflavone
CID 688674
Cabreuvin
CID 628528
5,7,3',4'-Tetramethoxyflavone
CID 631170
4-Ethoxy-3-methoxybenzaldehyde
CID 67116
Ethyl vanillin isobutyrate
CID 673160
1-(4-Methoxy-phenyl)-2-phenyl-ethane-1,2-dione
CID 31494

Frequently Asked Questions

What is the IUPAC name of phenyl(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)methanone?
The IUPAC name of phenyl(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)methanone (CID 914983) is phenyl(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)methanone.
What is the SMILES notation for phenyl(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)methanone?
The canonical SMILES for phenyl(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)methanone is O=C(c1ccccc1)c1ccc2c(c1)OCCOCCOCCO2.
What is the InChIKey of phenyl(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)methanone?
The InChIKey is YHFDFYQXSAIPLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O5/c20-19(15-4-2-1-3-5-15)16-6-7-17-18(14-16)24-13-11-22-9-8-21-10-12-23-17/h1-7,14H,8-13H2.
What are the key properties of phenyl(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)methanone?
phenyl(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)methanone has a molecular weight of 328.36 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)methanone is sourced from PubChem (CID 914983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).