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

C24H27NO5 — CID 10894846

IUPAC(E)-1-[2,5-bis(oxan-2-yloxy)phenyl]-3-pyridin-3-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cccnc1)c1cc(OC2CCCCO2)ccc1OC1CCCCO1
InChIInChI=1S/C24H27NO5/c26-21(11-9-18-6-5-13-25-17-18)20-16-19(29-23-7-1-3-14-27-23)10-12-22(20)30-24-8-2-4-15-28-24/h5-6,9-13,16-17,23-24H,1-4,7-8,14-15H2/b11-9+
InChIKeyOCIJRULYYYSSKH-PKNBQFBNSA-N
MW409.48 g/mol
LogP4.79
Rot. Bonds7

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

(E)-1-[2,5-bis(oxan-2-yloxy)phenyl]-3-pyridin-3-ylprop-2-en-1-one (PubChem CID 10894846) has the molecular formula C24H27NO5 and a molecular weight of 409.48 g/mol. Its IUPAC name is (E)-1-[2,5-bis(oxan-2-yloxy)phenyl]-3-pyridin-3-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[2,5-bis(oxan-2-yloxy)phenyl]-3-pyridin-3-ylprop-2-en-1-one
PubChem CID10894846
Molecular FormulaC24H27NO5
Molecular Weight409.48 g/mol
Exact Mass409.19
IUPAC Name(E)-1-[2,5-bis(oxan-2-yloxy)phenyl]-3-pyridin-3-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cccnc1)c1cc(OC2CCCCO2)ccc1OC1CCCCO1
InChIInChI=1S/C24H27NO5/c26-21(11-9-18-6-5-13-25-17-18)20-16-19(29-23-7-1-3-14-27-23)10-12-22(20)30-24-8-2-4-15-28-24/h5-6,9-13,16-17,23-24H,1-4,7-8,14-15H2/b11-9+
InChIKeyOCIJRULYYYSSKH-PKNBQFBNSA-N
XLogP4.79
TPSA66.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(4-phenylphenyl)prop-2-en-1-one
CID 11070942
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-(2,5-dimethoxyphenyl)-3-pyridin-3-ylprop-2-en-1-one
CID 6366746
(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-[2-hydroxy-4-(oxan-2-yloxy)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 10808037
(E)-1-(2-hydroxy-4-methoxyphenyl)-3-[3-methoxy-4-(oxan-2-yloxy)phenyl]prop-2-en-1-one
CID 146223495
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
N-cyclohexyl-3-pyridin-3-ylprop-2-enamide
CID 71899115

Frequently Asked Questions

What is the IUPAC name of (E)-1-[2,5-bis(oxan-2-yloxy)phenyl]-3-pyridin-3-ylprop-2-en-1-one?
The IUPAC name of (E)-1-[2,5-bis(oxan-2-yloxy)phenyl]-3-pyridin-3-ylprop-2-en-1-one (CID 10894846) is (E)-1-[2,5-bis(oxan-2-yloxy)phenyl]-3-pyridin-3-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[2,5-bis(oxan-2-yloxy)phenyl]-3-pyridin-3-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-[2,5-bis(oxan-2-yloxy)phenyl]-3-pyridin-3-ylprop-2-en-1-one is O=C(/C=C/c1cccnc1)c1cc(OC2CCCCO2)ccc1OC1CCCCO1.
What is the InChIKey of (E)-1-[2,5-bis(oxan-2-yloxy)phenyl]-3-pyridin-3-ylprop-2-en-1-one?
The InChIKey is OCIJRULYYYSSKH-PKNBQFBNSA-N. The full InChI is InChI=1S/C24H27NO5/c26-21(11-9-18-6-5-13-25-17-18)20-16-19(29-23-7-1-3-14-27-23)10-12-22(20)30-24-8-2-4-15-28-24/h5-6,9-13,16-17,23-24H,1-4,7-8,14-15H2/b11-9+.
What are the key properties of (E)-1-[2,5-bis(oxan-2-yloxy)phenyl]-3-pyridin-3-ylprop-2-en-1-one?
(E)-1-[2,5-bis(oxan-2-yloxy)phenyl]-3-pyridin-3-ylprop-2-en-1-one has a molecular weight of 409.48 g/mol, XLogP of 4.79, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2,5-bis(oxan-2-yloxy)phenyl]-3-pyridin-3-ylprop-2-en-1-one is sourced from PubChem (CID 10894846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).