(E)-1-[4-[6-(diethylamino)hexoxy]-2-hydroxyphenyl]-3-[4-[6-(diethylamino)hexoxy]phenyl]prop-2-en-1-one

C35H54N2O4 — CID 155510534

IUPAC(E)-1-[4-[6-(diethylamino)hexoxy]-2-hydroxyphenyl]-3-[4-[6-(diethylamino)hexoxy]phenyl]prop-2-en-1-one
SMILESCCN(CC)CCCCCCOc1ccc(/C=C/C(=O)c2ccc(OCCCCCCN(CC)CC)cc2O)cc1
InChIInChI=1S/C35H54N2O4/c1-5-36(6-2)25-13-9-11-15-27-40-31-20-17-30(18-21-31)19-24-34(38)33-23-22-32(29-35(33)39)41-28-16-12-10-14-26-37(7-3)8-4/h17-24,29,39H,5-16,25-28H2,1-4H3/b24-19+
InChIKeySYWOSMAZYBMFGU-LYBHJNIJSA-N
MW566.83 g/mol
LogP7.85
Rot. Bonds23

About (E)-1-[4-[6-(diethylamino)hexoxy]-2-hydroxyphenyl]-3-[4-[6-(diethylamino)hexoxy]phenyl]prop-2-en-1-one

(E)-1-[4-[6-(diethylamino)hexoxy]-2-hydroxyphenyl]-3-[4-[6-(diethylamino)hexoxy]phenyl]prop-2-en-1-one (PubChem CID 155510534) has the molecular formula C35H54N2O4 and a molecular weight of 566.83 g/mol. Its IUPAC name is (E)-1-[4-[6-(diethylamino)hexoxy]-2-hydroxyphenyl]-3-[4-[6-(diethylamino)hexoxy]phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[6-(diethylamino)hexoxy]-2-hydroxyphenyl]-3-[4-[6-(diethylamino)hexoxy]phenyl]prop-2-en-1-one
PubChem CID155510534
Molecular FormulaC35H54N2O4
Molecular Weight566.83 g/mol
Exact Mass566.41
IUPAC Name(E)-1-[4-[6-(diethylamino)hexoxy]-2-hydroxyphenyl]-3-[4-[6-(diethylamino)hexoxy]phenyl]prop-2-en-1-one
SMILESCCN(CC)CCCCCCOc1ccc(/C=C/C(=O)c2ccc(OCCCCCCN(CC)CC)cc2O)cc1
InChIInChI=1S/C35H54N2O4/c1-5-36(6-2)25-13-9-11-15-27-40-31-20-17-30(18-21-31)19-24-34(38)33-23-22-32(29-35(33)39)41-28-16-12-10-14-26-37(7-3)8-4/h17-24,29,39H,5-16,25-28H2,1-4H3/b24-19+
InChIKeySYWOSMAZYBMFGU-LYBHJNIJSA-N
XLogP7.85
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.83
LogP ≤ 57.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-1-[4-[6-(diethylamino)hexoxy]-2-hydroxyphenyl]-3-[4-[6-(diethylamino)hexoxy]phenyl]prop-2-en-1-one with MolForge

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Related Compounds

(E)-1-[4-[4-(diethylamino)butoxy]-2,6-dihydroxyphenyl]-3-[4-[4-(diethylamino)butoxy]phenyl]prop-2-en-1-one
CID 162665033
(E)-1-(4-hexoxy-2-hydroxyphenyl)-3-(4-methylphenyl)prop-2-en-1-one
CID 67541390
ethane;(E)-1-[2-hydroxy-4-(methoxymethoxy)phenyl]-3-phenylprop-2-en-1-one
CID 163381454
(E)-1-[2-hydroxy-4-(2-piperidin-1-ylethoxy)phenyl]-3-[4-(2-piperidin-1-ylethoxy)phenyl]prop-2-en-1-one
CID 155564123
1-[4-[2-(diethylamino)ethoxy]-2-hydroxyphenyl]ethanone
CID 24383
(E)-3-(4-butoxyphenyl)-1-(2,4-dibutoxy-6-hydroxyphenyl)prop-2-en-1-one
CID 89141541
3-(4-ethylphenyl)-1-(2-hydroxy-4-methoxyphenyl)prop-2-en-1-one
CID 163408612
(E)-1-[2-hydroxy-4-(2-methylpropoxy)phenyl]-3-(4-methylphenyl)prop-2-en-1-one
CID 139078667
4-butoxy-N-[3-(diethylamino)propyl]-2-hydroxybenzamide
CID 559588
3-[4-[3-(4-ethoxy-3-hydroxyphenyl)prop-2-enoyl]-3-hydroxyphenoxy]propane-1-sulfonic acid
CID 57157663
(E)-1-(4-hexadecoxyphenyl)-3-(4-tetradecoxyphenyl)prop-2-en-1-one
CID 132575724
(E)-1-[4-[4-(dibutylamino)butoxy]phenyl]-3-phenylprop-2-en-1-one
CID 118715723

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[6-(diethylamino)hexoxy]-2-hydroxyphenyl]-3-[4-[6-(diethylamino)hexoxy]phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-[4-[6-(diethylamino)hexoxy]-2-hydroxyphenyl]-3-[4-[6-(diethylamino)hexoxy]phenyl]prop-2-en-1-one (CID 155510534) is (E)-1-[4-[6-(diethylamino)hexoxy]-2-hydroxyphenyl]-3-[4-[6-(diethylamino)hexoxy]phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[6-(diethylamino)hexoxy]-2-hydroxyphenyl]-3-[4-[6-(diethylamino)hexoxy]phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[6-(diethylamino)hexoxy]-2-hydroxyphenyl]-3-[4-[6-(diethylamino)hexoxy]phenyl]prop-2-en-1-one is CCN(CC)CCCCCCOc1ccc(/C=C/C(=O)c2ccc(OCCCCCCN(CC)CC)cc2O)cc1.
What is the InChIKey of (E)-1-[4-[6-(diethylamino)hexoxy]-2-hydroxyphenyl]-3-[4-[6-(diethylamino)hexoxy]phenyl]prop-2-en-1-one?
The InChIKey is SYWOSMAZYBMFGU-LYBHJNIJSA-N. The full InChI is InChI=1S/C35H54N2O4/c1-5-36(6-2)25-13-9-11-15-27-40-31-20-17-30(18-21-31)19-24-34(38)33-23-22-32(29-35(33)39)41-28-16-12-10-14-26-37(7-3)8-4/h17-24,29,39H,5-16,25-28H2,1-4H3/b24-19+.
What are the key properties of (E)-1-[4-[6-(diethylamino)hexoxy]-2-hydroxyphenyl]-3-[4-[6-(diethylamino)hexoxy]phenyl]prop-2-en-1-one?
(E)-1-[4-[6-(diethylamino)hexoxy]-2-hydroxyphenyl]-3-[4-[6-(diethylamino)hexoxy]phenyl]prop-2-en-1-one has a molecular weight of 566.83 g/mol, XLogP of 7.85, 23 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[6-(diethylamino)hexoxy]-2-hydroxyphenyl]-3-[4-[6-(diethylamino)hexoxy]phenyl]prop-2-en-1-one is sourced from PubChem (CID 155510534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).