(E)-1-(4-methoxyphenyl)-3-[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]phenyl]prop-2-en-1-one

C28H28N2O4 — CID 5466905

IUPAC(E)-1-(4-methoxyphenyl)-3-[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]phenyl]prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2ccc(OCC(=O)N3CCN(c4ccccc4)CC3)cc2)cc1
InChIInChI=1S/C28H28N2O4/c1-33-25-14-10-23(11-15-25)27(31)16-9-22-7-12-26(13-8-22)34-21-28(32)30-19-17-29(18-20-30)24-5-3-2-4-6-24/h2-16H,17-21H2,1H3/b16-9+
InChIKeyAFCHMPVIQWGBKF-CXUHLZMHSA-N
MW456.54 g/mol
LogP4.32
Rot. Bonds8

About (E)-1-(4-methoxyphenyl)-3-[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]phenyl]prop-2-en-1-one

(E)-1-(4-methoxyphenyl)-3-[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]phenyl]prop-2-en-1-one (PubChem CID 5466905) has the molecular formula C28H28N2O4 and a molecular weight of 456.54 g/mol. Its IUPAC name is (E)-1-(4-methoxyphenyl)-3-[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-methoxyphenyl)-3-[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]phenyl]prop-2-en-1-one
PubChem CID5466905
Molecular FormulaC28H28N2O4
Molecular Weight456.54 g/mol
Exact Mass456.20
IUPAC Name(E)-1-(4-methoxyphenyl)-3-[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]phenyl]prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2ccc(OCC(=O)N3CCN(c4ccccc4)CC3)cc2)cc1
InChIInChI=1S/C28H28N2O4/c1-33-25-14-10-23(11-15-25)27(31)16-9-22-7-12-26(13-8-22)34-21-28(32)30-19-17-29(18-20-30)24-5-3-2-4-6-24/h2-16H,17-21H2,1H3/b16-9+
InChIKeyAFCHMPVIQWGBKF-CXUHLZMHSA-N
XLogP4.32
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 54.32
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-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]phenyl]-3-phenylprop-2-en-1-one;hydrochloride
CID 155554404
(E)-1-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-phenylphenyl)prop-2-en-1-one
CID 7945649
4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]benzaldehyde
CID 2215551
2-(3-methoxyphenoxy)-1-(4-phenylpiperazin-1-yl)ethanone
CID 56698277
methyl 2-[4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]acetate
CID 9067372
1-[4-(4-acetylphenyl)piperazin-1-yl]-2-phenoxyethanone
CID 8866833
2-(4-methoxyphenoxy)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethanone
CID 9253973
2-[4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]acetate
CID 7808888
(E)-3-(4-ethylphenyl)-1-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]prop-2-en-1-one
CID 8814820
ethyl 2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenoxy]acetate
CID 11727535
4-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy]benzaldehyde
CID 78878555
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(2-phenoxyethoxy)ethanone
CID 55756147

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-methoxyphenyl)-3-[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(4-methoxyphenyl)-3-[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]phenyl]prop-2-en-1-one (CID 5466905) is (E)-1-(4-methoxyphenyl)-3-[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-methoxyphenyl)-3-[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-methoxyphenyl)-3-[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]phenyl]prop-2-en-1-one is COc1ccc(C(=O)/C=C/c2ccc(OCC(=O)N3CCN(c4ccccc4)CC3)cc2)cc1.
What is the InChIKey of (E)-1-(4-methoxyphenyl)-3-[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]phenyl]prop-2-en-1-one?
The InChIKey is AFCHMPVIQWGBKF-CXUHLZMHSA-N. The full InChI is InChI=1S/C28H28N2O4/c1-33-25-14-10-23(11-15-25)27(31)16-9-22-7-12-26(13-8-22)34-21-28(32)30-19-17-29(18-20-30)24-5-3-2-4-6-24/h2-16H,17-21H2,1H3/b16-9+.
What are the key properties of (E)-1-(4-methoxyphenyl)-3-[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]phenyl]prop-2-en-1-one?
(E)-1-(4-methoxyphenyl)-3-[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]phenyl]prop-2-en-1-one has a molecular weight of 456.54 g/mol, XLogP of 4.32, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-methoxyphenyl)-3-[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]phenyl]prop-2-en-1-one is sourced from PubChem (CID 5466905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).