(E)-1-[2,5-bis(oxan-2-yloxy)phenyl]-3-(4-phenylphenyl)prop-2-en-1-one

C31H32O5 — CID 11070942

IUPAC(E)-1-[2,5-bis(oxan-2-yloxy)phenyl]-3-(4-phenylphenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(-c2ccccc2)cc1)c1cc(OC2CCCCO2)ccc1OC1CCCCO1
InChIInChI=1S/C31H32O5/c32-28(18-14-23-12-15-25(16-13-23)24-8-2-1-3-9-24)27-22-26(35-30-10-4-6-20-33-30)17-19-29(27)36-31-11-5-7-21-34-31/h1-3,8-9,12-19,22,30-31H,4-7,10-11,20-21H2/b18-14+
InChIKeyAICGPOLNKZKMOD-NBVRZTHBSA-N
MW484.59 g/mol
LogP7.06
Rot. Bonds8

About (E)-1-[2,5-bis(oxan-2-yloxy)phenyl]-3-(4-phenylphenyl)prop-2-en-1-one

(E)-1-[2,5-bis(oxan-2-yloxy)phenyl]-3-(4-phenylphenyl)prop-2-en-1-one (PubChem CID 11070942) has the molecular formula C31H32O5 and a molecular weight of 484.59 g/mol. Its IUPAC name is (E)-1-[2,5-bis(oxan-2-yloxy)phenyl]-3-(4-phenylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[2,5-bis(oxan-2-yloxy)phenyl]-3-(4-phenylphenyl)prop-2-en-1-one
PubChem CID11070942
Molecular FormulaC31H32O5
Molecular Weight484.59 g/mol
Exact Mass484.22
IUPAC Name(E)-1-[2,5-bis(oxan-2-yloxy)phenyl]-3-(4-phenylphenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(-c2ccccc2)cc1)c1cc(OC2CCCCO2)ccc1OC1CCCCO1
InChIInChI=1S/C31H32O5/c32-28(18-14-23-12-15-25(16-13-23)24-8-2-1-3-9-24)27-22-26(35-30-10-4-6-20-33-30)17-19-29(27)36-31-11-5-7-21-34-31/h1-3,8-9,12-19,22,30-31H,4-7,10-11,20-21H2/b18-14+
InChIKeyAICGPOLNKZKMOD-NBVRZTHBSA-N
XLogP7.06
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.59
LogP ≤ 57.06
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

1-[2,5-bis(oxan-2-yloxy)phenyl]-3-phenylprop-2-en-1-one
CID 142670868
(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)-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-[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
(2R)-2-(4-phenylphenoxy)oxane
CID 95989396
(E)-1-(2-hydroxy-4-methoxyphenyl)-3-[3-methoxy-4-(oxan-2-yloxy)phenyl]prop-2-en-1-one
CID 146223495
(E)-1-(4-chlorophenyl)-3-[3-(oxan-2-yloxy)phenyl]prop-2-en-1-one
CID 139234406
2-(4-ethenylphenoxy)oxane;styrene
CID 161099420
1-[5-(oxan-2-yloxy)-2-prop-2-enoxyphenyl]ethanone
CID 12566051
4-[3-(oxan-2-yloxy)phenyl]benzamide
CID 139985514

Frequently Asked Questions

What is the IUPAC name of (E)-1-[2,5-bis(oxan-2-yloxy)phenyl]-3-(4-phenylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[2,5-bis(oxan-2-yloxy)phenyl]-3-(4-phenylphenyl)prop-2-en-1-one (CID 11070942) is (E)-1-[2,5-bis(oxan-2-yloxy)phenyl]-3-(4-phenylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[2,5-bis(oxan-2-yloxy)phenyl]-3-(4-phenylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[2,5-bis(oxan-2-yloxy)phenyl]-3-(4-phenylphenyl)prop-2-en-1-one is O=C(/C=C/c1ccc(-c2ccccc2)cc1)c1cc(OC2CCCCO2)ccc1OC1CCCCO1.
What is the InChIKey of (E)-1-[2,5-bis(oxan-2-yloxy)phenyl]-3-(4-phenylphenyl)prop-2-en-1-one?
The InChIKey is AICGPOLNKZKMOD-NBVRZTHBSA-N. The full InChI is InChI=1S/C31H32O5/c32-28(18-14-23-12-15-25(16-13-23)24-8-2-1-3-9-24)27-22-26(35-30-10-4-6-20-33-30)17-19-29(27)36-31-11-5-7-21-34-31/h1-3,8-9,12-19,22,30-31H,4-7,10-11,20-21H2/b18-14+.
What are the key properties of (E)-1-[2,5-bis(oxan-2-yloxy)phenyl]-3-(4-phenylphenyl)prop-2-en-1-one?
(E)-1-[2,5-bis(oxan-2-yloxy)phenyl]-3-(4-phenylphenyl)prop-2-en-1-one has a molecular weight of 484.59 g/mol, XLogP of 7.06, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2,5-bis(oxan-2-yloxy)phenyl]-3-(4-phenylphenyl)prop-2-en-1-one is sourced from PubChem (CID 11070942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).