1-[2,5-bis(oxan-2-yloxy)phenyl]-3-phenylprop-2-en-1-one

C25H28O5 — CID 142670868

IUPAC1-[2,5-bis(oxan-2-yloxy)phenyl]-3-phenylprop-2-en-1-one
SMILESO=C(C=Cc1ccccc1)c1cc(OC2CCCCO2)ccc1OC1CCCCO1
InChIInChI=1S/C25H28O5/c26-22(14-12-19-8-2-1-3-9-19)21-18-20(29-24-10-4-6-16-27-24)13-15-23(21)30-25-11-5-7-17-28-25/h1-3,8-9,12-15,18,24-25H,4-7,10-11,16-17H2
InChIKeyQLZZNCLCHCYGJL-UHFFFAOYSA-N
MW408.49 g/mol
LogP5.39
Rot. Bonds7

About 1-[2,5-bis(oxan-2-yloxy)phenyl]-3-phenylprop-2-en-1-one

1-[2,5-bis(oxan-2-yloxy)phenyl]-3-phenylprop-2-en-1-one (PubChem CID 142670868) has the molecular formula C25H28O5 and a molecular weight of 408.49 g/mol. Its IUPAC name is 1-[2,5-bis(oxan-2-yloxy)phenyl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name1-[2,5-bis(oxan-2-yloxy)phenyl]-3-phenylprop-2-en-1-one
PubChem CID142670868
Molecular FormulaC25H28O5
Molecular Weight408.49 g/mol
Exact Mass408.19
IUPAC Name1-[2,5-bis(oxan-2-yloxy)phenyl]-3-phenylprop-2-en-1-one
SMILESO=C(C=Cc1ccccc1)c1cc(OC2CCCCO2)ccc1OC1CCCCO1
InChIInChI=1S/C25H28O5/c26-22(14-12-19-8-2-1-3-9-19)21-18-20(29-24-10-4-6-16-27-24)13-15-23(21)30-25-11-5-7-17-28-25/h1-3,8-9,12-15,18,24-25H,4-7,10-11,16-17H2
InChIKeyQLZZNCLCHCYGJL-UHFFFAOYSA-N
XLogP5.39
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.49
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-[2,5-bis(oxan-2-yloxy)phenyl]-3-(4-phenylphenyl)prop-2-en-1-one
CID 11070942
(E)-1-[2,5-bis(oxan-2-yloxy)phenyl]-3-pyridin-3-ylprop-2-en-1-one
CID 10894846
1-(2-hydroxyphenyl)-3-[4-(oxan-2-yloxy)phenyl]prop-2-en-1-one
CID 146223486
(E)-1-[2-hydroxy-4-(oxan-2-yloxy)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 10808037
(E)-1-[2-hydroxy-4-(oxan-2-yloxy)phenyl]-3-[3-(3-methylbut-2-enyl)-4-(oxan-2-yloxy)phenyl]prop-2-en-1-one
CID 11547723
(E)-3-[3,4-bis(oxan-2-yloxy)phenyl]-1-[2,4,6-tris(oxan-2-yloxy)phenyl]prop-2-en-1-one
CID 56925805
(E)-1-(4-chlorophenyl)-3-[3-(oxan-2-yloxy)phenyl]prop-2-en-1-one
CID 139234406
(E)-1-(2-hydroxy-4-methoxyphenyl)-3-[3-methoxy-4-(oxan-2-yloxy)phenyl]prop-2-en-1-one
CID 146223495
2-hydroxy-4-(oxan-2-yloxy)benzoic acid
CID 129079966
2-(4-ethenylphenoxy)oxane;styrene
CID 161099420
1-[5-(oxan-2-yloxy)-2-prop-2-enoxyphenyl]ethanone
CID 12566051
(E)-3-(4-chlorophenyl)-N-[3-(oxan-2-yloxy)phenyl]prop-2-enamide
CID 146312382

Frequently Asked Questions

What is the IUPAC name of 1-[2,5-bis(oxan-2-yloxy)phenyl]-3-phenylprop-2-en-1-one?
The IUPAC name of 1-[2,5-bis(oxan-2-yloxy)phenyl]-3-phenylprop-2-en-1-one (CID 142670868) is 1-[2,5-bis(oxan-2-yloxy)phenyl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for 1-[2,5-bis(oxan-2-yloxy)phenyl]-3-phenylprop-2-en-1-one?
The canonical SMILES for 1-[2,5-bis(oxan-2-yloxy)phenyl]-3-phenylprop-2-en-1-one is O=C(C=Cc1ccccc1)c1cc(OC2CCCCO2)ccc1OC1CCCCO1.
What is the InChIKey of 1-[2,5-bis(oxan-2-yloxy)phenyl]-3-phenylprop-2-en-1-one?
The InChIKey is QLZZNCLCHCYGJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O5/c26-22(14-12-19-8-2-1-3-9-19)21-18-20(29-24-10-4-6-16-27-24)13-15-23(21)30-25-11-5-7-17-28-25/h1-3,8-9,12-15,18,24-25H,4-7,10-11,16-17H2.
What are the key properties of 1-[2,5-bis(oxan-2-yloxy)phenyl]-3-phenylprop-2-en-1-one?
1-[2,5-bis(oxan-2-yloxy)phenyl]-3-phenylprop-2-en-1-one has a molecular weight of 408.49 g/mol, XLogP of 5.39, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,5-bis(oxan-2-yloxy)phenyl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 142670868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).