(E)-1-(4-hydroxy-4-phenylpiperidin-1-yl)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-en-1-one

C25H31NO4 — CID 71747694

IUPAC(E)-1-(4-hydroxy-4-phenylpiperidin-1-yl)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)N2CCC(O)(c3ccccc3)CC2)ccc1OCC(C)C
InChIInChI=1S/C25H31NO4/c1-19(2)18-30-22-11-9-20(17-23(22)29-3)10-12-24(27)26-15-13-25(28,14-16-26)21-7-5-4-6-8-21/h4-12,17,19,28H,13-16,18H2,1-3H3/b12-10+
InChIKeyGMLWOPCOSJGVCB-ZRDIBKRKSA-N
MW409.53 g/mol
LogP4.25
Rot. Bonds7

About (E)-1-(4-hydroxy-4-phenylpiperidin-1-yl)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-en-1-one

(E)-1-(4-hydroxy-4-phenylpiperidin-1-yl)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-en-1-one (PubChem CID 71747694) has the molecular formula C25H31NO4 and a molecular weight of 409.53 g/mol. Its IUPAC name is (E)-1-(4-hydroxy-4-phenylpiperidin-1-yl)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-hydroxy-4-phenylpiperidin-1-yl)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-en-1-one
PubChem CID71747694
Molecular FormulaC25H31NO4
Molecular Weight409.53 g/mol
Exact Mass409.23
IUPAC Name(E)-1-(4-hydroxy-4-phenylpiperidin-1-yl)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)N2CCC(O)(c3ccccc3)CC2)ccc1OCC(C)C
InChIInChI=1S/C25H31NO4/c1-19(2)18-30-22-11-9-20(17-23(22)29-3)10-12-24(27)26-15-13-25(28,14-16-26)21-7-5-4-6-8-21/h4-12,17,19,28H,13-16,18H2,1-3H3/b12-10+
InChIKeyGMLWOPCOSJGVCB-ZRDIBKRKSA-N
XLogP4.25
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 54.25
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

(E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]-1-[4-(2-methylphenyl)piperazin-1-yl]prop-2-en-1-one
CID 9152183
(E)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-en-1-one
CID 26590610
3-(5-bromo-2-methoxyphenyl)-1-(4-hydroxy-4-phenylpiperidin-1-yl)prop-2-en-1-one
CID 44757959
3-(3,4-dimethoxyphenyl)-1-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
CID 4690668
(E)-3-(3-methoxy-4-phenylmethoxyphenyl)-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one
CID 164610772
(E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 9315161
(E)-N-benzyl-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enamide
CID 8713243
(E)-1-(4-acetylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 35741568
(E)-1-(4-benzylpiperazin-1-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one
CID 26535113
3-(3-methoxy-4-phenylmethoxyphenyl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one
CID 1188932
(Z)-3-[3-amino-4-(2-methylpropoxy)phenyl]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
CID 94760081
(Z)-3-[3-amino-4-(2-methylpropoxy)phenyl]-1-morpholin-4-ylprop-2-en-1-one
CID 82153475

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-hydroxy-4-phenylpiperidin-1-yl)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(4-hydroxy-4-phenylpiperidin-1-yl)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-en-1-one (CID 71747694) is (E)-1-(4-hydroxy-4-phenylpiperidin-1-yl)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-hydroxy-4-phenylpiperidin-1-yl)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-hydroxy-4-phenylpiperidin-1-yl)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-en-1-one is COc1cc(/C=C/C(=O)N2CCC(O)(c3ccccc3)CC2)ccc1OCC(C)C.
What is the InChIKey of (E)-1-(4-hydroxy-4-phenylpiperidin-1-yl)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-en-1-one?
The InChIKey is GMLWOPCOSJGVCB-ZRDIBKRKSA-N. The full InChI is InChI=1S/C25H31NO4/c1-19(2)18-30-22-11-9-20(17-23(22)29-3)10-12-24(27)26-15-13-25(28,14-16-26)21-7-5-4-6-8-21/h4-12,17,19,28H,13-16,18H2,1-3H3/b12-10+.
What are the key properties of (E)-1-(4-hydroxy-4-phenylpiperidin-1-yl)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-en-1-one?
(E)-1-(4-hydroxy-4-phenylpiperidin-1-yl)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-en-1-one has a molecular weight of 409.53 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-hydroxy-4-phenylpiperidin-1-yl)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-en-1-one is sourced from PubChem (CID 71747694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).