(E)-1-(4-hydroxyphenyl)-3-[4-(pyridin-4-ylmethoxy)phenyl]prop-2-en-1-one

C21H17NO3 — CID 46486412

IUPAC(E)-1-(4-hydroxyphenyl)-3-[4-(pyridin-4-ylmethoxy)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(OCc2ccncc2)cc1)c1ccc(O)cc1
InChIInChI=1S/C21H17NO3/c23-19-6-4-18(5-7-19)21(24)10-3-16-1-8-20(9-2-16)25-15-17-11-13-22-14-12-17/h1-14,23H,15H2/b10-3+
InChIKeyPOZBPSNPXAMZCW-XCVCLJGOSA-N
MW331.37 g/mol
LogP4.26
Rot. Bonds6

About (E)-1-(4-hydroxyphenyl)-3-[4-(pyridin-4-ylmethoxy)phenyl]prop-2-en-1-one

(E)-1-(4-hydroxyphenyl)-3-[4-(pyridin-4-ylmethoxy)phenyl]prop-2-en-1-one (PubChem CID 46486412) has the molecular formula C21H17NO3 and a molecular weight of 331.37 g/mol. Its IUPAC name is (E)-1-(4-hydroxyphenyl)-3-[4-(pyridin-4-ylmethoxy)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-hydroxyphenyl)-3-[4-(pyridin-4-ylmethoxy)phenyl]prop-2-en-1-one
PubChem CID46486412
Molecular FormulaC21H17NO3
Molecular Weight331.37 g/mol
Exact Mass331.12
IUPAC Name(E)-1-(4-hydroxyphenyl)-3-[4-(pyridin-4-ylmethoxy)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(OCc2ccncc2)cc1)c1ccc(O)cc1
InChIInChI=1S/C21H17NO3/c23-19-6-4-18(5-7-19)21(24)10-3-16-1-8-20(9-2-16)25-15-17-11-13-22-14-12-17/h1-14,23H,15H2/b10-3+
InChIKeyPOZBPSNPXAMZCW-XCVCLJGOSA-N
XLogP4.26
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-aminophenyl)-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
CID 53405756
methyl 4-[[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]methyl]benzoate
CID 7946008
(E)-1-[4-[(1-benzyltriazol-4-yl)methoxy]phenyl]-3-pyridin-4-ylprop-2-en-1-one
CID 155512880
(E)-1-(4-fluorophenyl)-3-[4-[(4-prop-1-en-2-ylphenyl)methoxy]phenyl]prop-2-en-1-one
CID 22026869
(E)-1-[4-(hydroxymethyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 89136954
(E)-3-[hydroxy(methyl)amino]-1-[4-(pyridin-4-yloxymethyl)phenyl]prop-2-en-1-one
CID 134933136
1,3-bis(4-hydroxyphenyl)prop-2-en-1-one;3-(4-hydroxyphenyl)-1-phenylprop-2-en-1-one
CID 67873183
1,3-bis[4-(2-chloroethoxy)phenyl]prop-2-en-1-one
CID 2751350
(E)-1,3-bis[4-(2-chloroethoxy)phenyl]prop-2-en-1-one
CID 6053420
1-(4-ethylphenyl)-3-pyridin-4-ylprop-2-en-1-one
CID 3307819
[4-[3-(4-hydroxyphenyl)prop-2-enoyl]phenyl] methanesulfonate
CID 74381218
(E)-1-[4-(difluoromethoxy)phenyl]-3-pyridin-4-ylprop-2-en-1-one
CID 19542799

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-hydroxyphenyl)-3-[4-(pyridin-4-ylmethoxy)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(4-hydroxyphenyl)-3-[4-(pyridin-4-ylmethoxy)phenyl]prop-2-en-1-one (CID 46486412) is (E)-1-(4-hydroxyphenyl)-3-[4-(pyridin-4-ylmethoxy)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-hydroxyphenyl)-3-[4-(pyridin-4-ylmethoxy)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-hydroxyphenyl)-3-[4-(pyridin-4-ylmethoxy)phenyl]prop-2-en-1-one is O=C(/C=C/c1ccc(OCc2ccncc2)cc1)c1ccc(O)cc1.
What is the InChIKey of (E)-1-(4-hydroxyphenyl)-3-[4-(pyridin-4-ylmethoxy)phenyl]prop-2-en-1-one?
The InChIKey is POZBPSNPXAMZCW-XCVCLJGOSA-N. The full InChI is InChI=1S/C21H17NO3/c23-19-6-4-18(5-7-19)21(24)10-3-16-1-8-20(9-2-16)25-15-17-11-13-22-14-12-17/h1-14,23H,15H2/b10-3+.
What are the key properties of (E)-1-(4-hydroxyphenyl)-3-[4-(pyridin-4-ylmethoxy)phenyl]prop-2-en-1-one?
(E)-1-(4-hydroxyphenyl)-3-[4-(pyridin-4-ylmethoxy)phenyl]prop-2-en-1-one has a molecular weight of 331.37 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-hydroxyphenyl)-3-[4-(pyridin-4-ylmethoxy)phenyl]prop-2-en-1-one is sourced from PubChem (CID 46486412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).