(E)-3-[5-[(4-methoxyphenoxy)methyl]furan-2-yl]-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one

C26H27NO4 — CID 19560841

IUPAC(E)-3-[5-[(4-methoxyphenoxy)methyl]furan-2-yl]-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one
SMILESCOc1ccc(OCc2ccc(/C=C/C(=O)c3ccc(N4CCCCC4)cc3)o2)cc1
InChIInChI=1S/C26H27NO4/c1-29-22-9-11-23(12-10-22)30-19-25-14-13-24(31-25)15-16-26(28)20-5-7-21(8-6-20)27-17-3-2-4-18-27/h5-16H,2-4,17-19H2,1H3/b16-15+
InChIKeyKJBHOIDOOKANNS-FOCLMDBBSA-N
MW417.51 g/mol
LogP5.75
Rot. Bonds8

About (E)-3-[5-[(4-methoxyphenoxy)methyl]furan-2-yl]-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one

(E)-3-[5-[(4-methoxyphenoxy)methyl]furan-2-yl]-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one (PubChem CID 19560841) has the molecular formula C26H27NO4 and a molecular weight of 417.51 g/mol. Its IUPAC name is (E)-3-[5-[(4-methoxyphenoxy)methyl]furan-2-yl]-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[5-[(4-methoxyphenoxy)methyl]furan-2-yl]-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one
PubChem CID19560841
Molecular FormulaC26H27NO4
Molecular Weight417.51 g/mol
Exact Mass417.19
IUPAC Name(E)-3-[5-[(4-methoxyphenoxy)methyl]furan-2-yl]-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one
SMILESCOc1ccc(OCc2ccc(/C=C/C(=O)c3ccc(N4CCCCC4)cc3)o2)cc1
InChIInChI=1S/C26H27NO4/c1-29-22-9-11-23(12-10-22)30-19-25-14-13-24(31-25)15-16-26(28)20-5-7-21(8-6-20)27-17-3-2-4-18-27/h5-16H,2-4,17-19H2,1H3/b16-15+
InChIKeyKJBHOIDOOKANNS-FOCLMDBBSA-N
XLogP5.75
TPSA51.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.51
LogP ≤ 55.75
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-(4-bromophenyl)-3-[5-[(4-methoxyphenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19541318
(E)-3-[5-[(3-chloro-4-fluorophenoxy)methyl]furan-2-yl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one
CID 19541517
(E)-1-(4-methoxyphenyl)-3-[5-[(2,4,6-tribromophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19558685
(E)-3-[5-[(4-methoxyphenoxy)methyl]furan-2-yl]-1-thiophen-2-ylprop-2-en-1-one
CID 19544674
(E)-3-[5-[(4-chlorophenoxy)methyl]furan-2-yl]-1-(4-fluorophenyl)prop-2-en-1-one
CID 19551182
(E)-3-[5-[(2-methoxyphenoxy)methyl]furan-2-yl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one
CID 19559055
(E)-3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one
CID 19541521
4-[[2-methoxy-5-[(E)-3-oxo-3-(4-piperidin-1-ylphenyl)prop-1-enyl]phenyl]methoxy]benzonitrile
CID 19560761
(E)-3-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one
CID 19560870
(E)-1-(4-fluorophenyl)-3-[5-[(4-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19551135
(E)-3-[5-[(3,4-dichlorophenoxy)methyl]furan-2-yl]-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 19564802
(E)-1-(3-hydroxyphenyl)-3-[5-[(4-propan-2-ylphenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19562815

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[(4-methoxyphenoxy)methyl]furan-2-yl]-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[5-[(4-methoxyphenoxy)methyl]furan-2-yl]-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one (CID 19560841) is (E)-3-[5-[(4-methoxyphenoxy)methyl]furan-2-yl]-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[5-[(4-methoxyphenoxy)methyl]furan-2-yl]-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[5-[(4-methoxyphenoxy)methyl]furan-2-yl]-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one is COc1ccc(OCc2ccc(/C=C/C(=O)c3ccc(N4CCCCC4)cc3)o2)cc1.
What is the InChIKey of (E)-3-[5-[(4-methoxyphenoxy)methyl]furan-2-yl]-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one?
The InChIKey is KJBHOIDOOKANNS-FOCLMDBBSA-N. The full InChI is InChI=1S/C26H27NO4/c1-29-22-9-11-23(12-10-22)30-19-25-14-13-24(31-25)15-16-26(28)20-5-7-21(8-6-20)27-17-3-2-4-18-27/h5-16H,2-4,17-19H2,1H3/b16-15+.
What are the key properties of (E)-3-[5-[(4-methoxyphenoxy)methyl]furan-2-yl]-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one?
(E)-3-[5-[(4-methoxyphenoxy)methyl]furan-2-yl]-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one has a molecular weight of 417.51 g/mol, XLogP of 5.75, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[(4-methoxyphenoxy)methyl]furan-2-yl]-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one is sourced from PubChem (CID 19560841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).