(E)-3-[4-[10-(4-methylpiperidin-1-yl)decoxy]phenyl]-1-phenylprop-2-en-1-one

C31H43NO2 — CID 24874230

IUPAC(E)-3-[4-[10-(4-methylpiperidin-1-yl)decoxy]phenyl]-1-phenylprop-2-en-1-one
SMILESCC1CCN(CCCCCCCCCCOc2ccc(/C=C/C(=O)c3ccccc3)cc2)CC1
InChIInChI=1S/C31H43NO2/c1-27-21-24-32(25-22-27)23-11-6-4-2-3-5-7-12-26-34-30-18-15-28(16-19-30)17-20-31(33)29-13-9-8-10-14-29/h8-10,13-20,27H,2-7,11-12,21-26H2,1H3/b20-17+
InChIKeyAZYMHVHTDBMCBK-LVZFUZTISA-N
MW461.69 g/mol
LogP7.81
Rot. Bonds15

About (E)-3-[4-[10-(4-methylpiperidin-1-yl)decoxy]phenyl]-1-phenylprop-2-en-1-one

(E)-3-[4-[10-(4-methylpiperidin-1-yl)decoxy]phenyl]-1-phenylprop-2-en-1-one (PubChem CID 24874230) has the molecular formula C31H43NO2 and a molecular weight of 461.69 g/mol. Its IUPAC name is (E)-3-[4-[10-(4-methylpiperidin-1-yl)decoxy]phenyl]-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[4-[10-(4-methylpiperidin-1-yl)decoxy]phenyl]-1-phenylprop-2-en-1-one
PubChem CID24874230
Molecular FormulaC31H43NO2
Molecular Weight461.69 g/mol
Exact Mass461.33
IUPAC Name(E)-3-[4-[10-(4-methylpiperidin-1-yl)decoxy]phenyl]-1-phenylprop-2-en-1-one
SMILESCC1CCN(CCCCCCCCCCOc2ccc(/C=C/C(=O)c3ccccc3)cc2)CC1
InChIInChI=1S/C31H43NO2/c1-27-21-24-32(25-22-27)23-11-6-4-2-3-5-7-12-26-34-30-18-15-28(16-19-30)17-20-31(33)29-13-9-8-10-14-29/h8-10,13-20,27H,2-7,11-12,21-26H2,1H3/b20-17+
InChIKeyAZYMHVHTDBMCBK-LVZFUZTISA-N
XLogP7.81
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.69
LogP ≤ 57.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-(3-morpholin-4-ylpropoxy)phenyl]-1-phenylprop-2-en-1-one
CID 101157228
3-[4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]prop-2-enoic acid
CID 78971549
(Z)-3-[4-[3-[4-[(Z)-3-oxo-3-phenylprop-1-enyl]phenoxy]propoxy]phenyl]-1-phenylprop-2-en-1-one
CID 92531173
4-methyl-1-(4-naphthalen-2-yloxybutyl)piperidine;oxalic acid
CID 2888640
3-[4-(2-hydroxyethoxy)phenyl]-1-phenylprop-2-en-1-one
CID 50742117
4-[3-(4-hexoxyphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 71347268
(E)-1-[4-[4-(4-benzylpiperidin-1-yl)butoxy]-2-hydroxyphenyl]-3-[4-[4-(4-benzylpiperidin-1-yl)butoxy]phenyl]prop-2-en-1-one
CID 155536307
(E)-1-(4-hexadecoxyphenyl)-3-(4-tetradecoxyphenyl)prop-2-en-1-one
CID 132575724
3-(2-methoxyphenyl)-1-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]prop-2-en-1-one
CID 176732211
(E)-3-[4-[2-(4-ethenylphenoxy)ethoxy]phenyl]-1-phenylprop-2-en-1-one
CID 22026760
(E)-3-[4-[8-(4-ethenylphenyl)octoxy]phenyl]-1-phenylprop-2-en-1-one
CID 22026801
1-butoxy-4-ethenylbenzene;4-[(E)-3-oxo-3-phenylprop-1-enyl]benzoic acid
CID 174464143

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[10-(4-methylpiperidin-1-yl)decoxy]phenyl]-1-phenylprop-2-en-1-one?
The IUPAC name of (E)-3-[4-[10-(4-methylpiperidin-1-yl)decoxy]phenyl]-1-phenylprop-2-en-1-one (CID 24874230) is (E)-3-[4-[10-(4-methylpiperidin-1-yl)decoxy]phenyl]-1-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-3-[4-[10-(4-methylpiperidin-1-yl)decoxy]phenyl]-1-phenylprop-2-en-1-one?
The canonical SMILES for (E)-3-[4-[10-(4-methylpiperidin-1-yl)decoxy]phenyl]-1-phenylprop-2-en-1-one is CC1CCN(CCCCCCCCCCOc2ccc(/C=C/C(=O)c3ccccc3)cc2)CC1.
What is the InChIKey of (E)-3-[4-[10-(4-methylpiperidin-1-yl)decoxy]phenyl]-1-phenylprop-2-en-1-one?
The InChIKey is AZYMHVHTDBMCBK-LVZFUZTISA-N. The full InChI is InChI=1S/C31H43NO2/c1-27-21-24-32(25-22-27)23-11-6-4-2-3-5-7-12-26-34-30-18-15-28(16-19-30)17-20-31(33)29-13-9-8-10-14-29/h8-10,13-20,27H,2-7,11-12,21-26H2,1H3/b20-17+.
What are the key properties of (E)-3-[4-[10-(4-methylpiperidin-1-yl)decoxy]phenyl]-1-phenylprop-2-en-1-one?
(E)-3-[4-[10-(4-methylpiperidin-1-yl)decoxy]phenyl]-1-phenylprop-2-en-1-one has a molecular weight of 461.69 g/mol, XLogP of 7.81, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[10-(4-methylpiperidin-1-yl)decoxy]phenyl]-1-phenylprop-2-en-1-one is sourced from PubChem (CID 24874230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).