3-(3-chloro-5-ethoxy-4-methoxyphenyl)-1-[4-(4-hydroxypiperidin-1-yl)phenyl]prop-2-en-1-one

C23H26ClNO4 — CID 72688424

IUPAC3-(3-chloro-5-ethoxy-4-methoxyphenyl)-1-[4-(4-hydroxypiperidin-1-yl)phenyl]prop-2-en-1-one
SMILESCCOc1cc(C=CC(=O)c2ccc(N3CCC(O)CC3)cc2)cc(Cl)c1OC
InChIInChI=1S/C23H26ClNO4/c1-3-29-22-15-16(14-20(24)23(22)28-2)4-9-21(27)17-5-7-18(8-6-17)25-12-10-19(26)11-13-25/h4-9,14-15,19,26H,3,10-13H2,1-2H3
InChIKeyGBHKOBNJMMYYQQ-UHFFFAOYSA-N
MW415.92 g/mol
LogP4.60
Rot. Bonds7

About 3-(3-chloro-5-ethoxy-4-methoxyphenyl)-1-[4-(4-hydroxypiperidin-1-yl)phenyl]prop-2-en-1-one

3-(3-chloro-5-ethoxy-4-methoxyphenyl)-1-[4-(4-hydroxypiperidin-1-yl)phenyl]prop-2-en-1-one (PubChem CID 72688424) has the molecular formula C23H26ClNO4 and a molecular weight of 415.92 g/mol. Its IUPAC name is 3-(3-chloro-5-ethoxy-4-methoxyphenyl)-1-[4-(4-hydroxypiperidin-1-yl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(3-chloro-5-ethoxy-4-methoxyphenyl)-1-[4-(4-hydroxypiperidin-1-yl)phenyl]prop-2-en-1-one
PubChem CID72688424
Molecular FormulaC23H26ClNO4
Molecular Weight415.92 g/mol
Exact Mass415.16
IUPAC Name3-(3-chloro-5-ethoxy-4-methoxyphenyl)-1-[4-(4-hydroxypiperidin-1-yl)phenyl]prop-2-en-1-one
SMILESCCOc1cc(C=CC(=O)c2ccc(N3CCC(O)CC3)cc2)cc(Cl)c1OC
InChIInChI=1S/C23H26ClNO4/c1-3-29-22-15-16(14-20(24)23(22)28-2)4-9-21(27)17-5-7-18(8-6-17)25-12-10-19(26)11-13-25/h4-9,14-15,19,26H,3,10-13H2,1-2H3
InChIKeyGBHKOBNJMMYYQQ-UHFFFAOYSA-N
XLogP4.60
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.92
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3-chloro-5-ethoxy-4-methoxyphenyl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 78905868
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-cyclopentylprop-2-enamide
CID 9213962
methyl 1-[(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoyl]piperidine-4-carboxylate
CID 47004983
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 6214893
3-(3-chloro-4,5-dimethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 3980689
3-(3-hydroxyphenyl)-1-[4-(4-hydroxypiperidin-1-yl)phenyl]prop-2-en-1-one
CID 72688449
1-(4-bromophenyl)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-en-1-one
CID 5216998
(E)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)-1-(4-chlorophenyl)prop-2-en-1-one
CID 8833031
3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-ethylprop-2-enamide
CID 75266195
methyl 4-[[(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 8764916
(E)-3-(3-chloro-5-ethoxy-4-propoxyphenyl)-1-[4-(4-hydroxyphenyl)piperazin-1-yl]prop-2-en-1-one
CID 78777649
(E)-3-(3-bromo-5-ethoxy-4-methoxyphenyl)-1-(4-fluorophenyl)prop-2-en-1-one
CID 7515038

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-5-ethoxy-4-methoxyphenyl)-1-[4-(4-hydroxypiperidin-1-yl)phenyl]prop-2-en-1-one?
The IUPAC name of 3-(3-chloro-5-ethoxy-4-methoxyphenyl)-1-[4-(4-hydroxypiperidin-1-yl)phenyl]prop-2-en-1-one (CID 72688424) is 3-(3-chloro-5-ethoxy-4-methoxyphenyl)-1-[4-(4-hydroxypiperidin-1-yl)phenyl]prop-2-en-1-one.
What is the SMILES notation for 3-(3-chloro-5-ethoxy-4-methoxyphenyl)-1-[4-(4-hydroxypiperidin-1-yl)phenyl]prop-2-en-1-one?
The canonical SMILES for 3-(3-chloro-5-ethoxy-4-methoxyphenyl)-1-[4-(4-hydroxypiperidin-1-yl)phenyl]prop-2-en-1-one is CCOc1cc(C=CC(=O)c2ccc(N3CCC(O)CC3)cc2)cc(Cl)c1OC.
What is the InChIKey of 3-(3-chloro-5-ethoxy-4-methoxyphenyl)-1-[4-(4-hydroxypiperidin-1-yl)phenyl]prop-2-en-1-one?
The InChIKey is GBHKOBNJMMYYQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClNO4/c1-3-29-22-15-16(14-20(24)23(22)28-2)4-9-21(27)17-5-7-18(8-6-17)25-12-10-19(26)11-13-25/h4-9,14-15,19,26H,3,10-13H2,1-2H3.
What are the key properties of 3-(3-chloro-5-ethoxy-4-methoxyphenyl)-1-[4-(4-hydroxypiperidin-1-yl)phenyl]prop-2-en-1-one?
3-(3-chloro-5-ethoxy-4-methoxyphenyl)-1-[4-(4-hydroxypiperidin-1-yl)phenyl]prop-2-en-1-one has a molecular weight of 415.92 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-5-ethoxy-4-methoxyphenyl)-1-[4-(4-hydroxypiperidin-1-yl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 72688424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).