(E)-3-[3,4-bis(oxan-2-yloxy)phenyl]-1-[2,4,6-tris(oxan-2-yloxy)phenyl]prop-2-en-1-one

C40H52O11 — CID 56925805

IUPAC(E)-3-[3,4-bis(oxan-2-yloxy)phenyl]-1-[2,4,6-tris(oxan-2-yloxy)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(OC2CCCCO2)c(OC2CCCCO2)c1)c1c(OC2CCCCO2)cc(OC2CCCCO2)cc1OC1CCCCO1
InChIInChI=1S/C40H52O11/c41-30(18-16-28-17-19-31(48-36-12-2-7-21-43-36)32(25-28)49-37-13-3-8-22-44-37)40-33(50-38-14-4-9-23-45-38)26-29(47-35-11-1-6-20-42-35)27-34(40)51-39-15-5-10-24-46-39/h16-19,25-27,35-39H,1-15,20-24H2/b18-16+
InChIKeyYPXRFVNNXUWALW-FBMGVBCBSA-N
MW708.85 g/mol
LogP8.11
Rot. Bonds13

About (E)-3-[3,4-bis(oxan-2-yloxy)phenyl]-1-[2,4,6-tris(oxan-2-yloxy)phenyl]prop-2-en-1-one

(E)-3-[3,4-bis(oxan-2-yloxy)phenyl]-1-[2,4,6-tris(oxan-2-yloxy)phenyl]prop-2-en-1-one (PubChem CID 56925805) has the molecular formula C40H52O11 and a molecular weight of 708.85 g/mol. Its IUPAC name is (E)-3-[3,4-bis(oxan-2-yloxy)phenyl]-1-[2,4,6-tris(oxan-2-yloxy)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[3,4-bis(oxan-2-yloxy)phenyl]-1-[2,4,6-tris(oxan-2-yloxy)phenyl]prop-2-en-1-one
PubChem CID56925805
Molecular FormulaC40H52O11
Molecular Weight708.85 g/mol
Exact Mass708.35
IUPAC Name(E)-3-[3,4-bis(oxan-2-yloxy)phenyl]-1-[2,4,6-tris(oxan-2-yloxy)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(OC2CCCCO2)c(OC2CCCCO2)c1)c1c(OC2CCCCO2)cc(OC2CCCCO2)cc1OC1CCCCO1
InChIInChI=1S/C40H52O11/c41-30(18-16-28-17-19-31(48-36-12-2-7-21-43-36)32(25-28)49-37-13-3-8-22-44-37)40-33(50-38-14-4-9-23-45-38)26-29(47-35-11-1-6-20-42-35)27-34(40)51-39-15-5-10-24-46-39/h16-19,25-27,35-39H,1-15,20-24H2/b18-16+
InChIKeyYPXRFVNNXUWALW-FBMGVBCBSA-N
XLogP8.11
TPSA109.37 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500708.85
LogP ≤ 58.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (E)-3-[3,4-bis(oxan-2-yloxy)phenyl]-1-[2,4,6-tris(oxan-2-yloxy)phenyl]prop-2-en-1-one with MolForge

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Related Compounds

(E)-1-(2-hydroxy-4-methoxyphenyl)-3-[3-methoxy-4-(oxan-2-yloxy)phenyl]prop-2-en-1-one
CID 146223495
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-(4-phenylphenyl)prop-2-en-1-one
CID 11070942
(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
3-[3,4-bis(oxan-2-yloxy)phenyl]prop-2-enyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 54211473
1-[3,4-bis(oxan-2-yloxy)phenyl]ethanone
CID 121005777
3-[4-methoxy-3-(oxolan-2-yloxy)phenyl]-N,N-dimethylprop-2-enamide
CID 68712752
(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-(4-chlorophenyl)-3-[3-(oxan-2-yloxy)phenyl]prop-2-en-1-one
CID 139234406
(E)-1-[2-hydroxy-4-(oxan-2-yloxy)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 10808037
2-[2-methoxy-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]oxane
CID 46182882

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3,4-bis(oxan-2-yloxy)phenyl]-1-[2,4,6-tris(oxan-2-yloxy)phenyl]prop-2-en-1-one?
The IUPAC name of (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) is (E)-3-[3,4-bis(oxan-2-yloxy)phenyl]-1-[2,4,6-tris(oxan-2-yloxy)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-[3,4-bis(oxan-2-yloxy)phenyl]-1-[2,4,6-tris(oxan-2-yloxy)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-[3,4-bis(oxan-2-yloxy)phenyl]-1-[2,4,6-tris(oxan-2-yloxy)phenyl]prop-2-en-1-one is O=C(/C=C/c1ccc(OC2CCCCO2)c(OC2CCCCO2)c1)c1c(OC2CCCCO2)cc(OC2CCCCO2)cc1OC1CCCCO1.
What is the InChIKey of (E)-3-[3,4-bis(oxan-2-yloxy)phenyl]-1-[2,4,6-tris(oxan-2-yloxy)phenyl]prop-2-en-1-one?
The InChIKey is YPXRFVNNXUWALW-FBMGVBCBSA-N. The full InChI is InChI=1S/C40H52O11/c41-30(18-16-28-17-19-31(48-36-12-2-7-21-43-36)32(25-28)49-37-13-3-8-22-44-37)40-33(50-38-14-4-9-23-45-38)26-29(47-35-11-1-6-20-42-35)27-34(40)51-39-15-5-10-24-46-39/h16-19,25-27,35-39H,1-15,20-24H2/b18-16+.
What are the key properties of (E)-3-[3,4-bis(oxan-2-yloxy)phenyl]-1-[2,4,6-tris(oxan-2-yloxy)phenyl]prop-2-en-1-one?
(E)-3-[3,4-bis(oxan-2-yloxy)phenyl]-1-[2,4,6-tris(oxan-2-yloxy)phenyl]prop-2-en-1-one has a molecular weight of 708.85 g/mol, XLogP of 8.11, 13 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3,4-bis(oxan-2-yloxy)phenyl]-1-[2,4,6-tris(oxan-2-yloxy)phenyl]prop-2-en-1-one is sourced from PubChem (CID 56925805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).