(E)-1-(4-hexoxy-2-hydroxyphenyl)-3-(4-methylphenyl)prop-2-en-1-one

C22H26O3 — CID 67541390

IUPAC(E)-1-(4-hexoxy-2-hydroxyphenyl)-3-(4-methylphenyl)prop-2-en-1-one
SMILESCCCCCCOc1ccc(C(=O)/C=C/c2ccc(C)cc2)c(O)c1
InChIInChI=1S/C22H26O3/c1-3-4-5-6-15-25-19-12-13-20(22(24)16-19)21(23)14-11-18-9-7-17(2)8-10-18/h7-14,16,24H,3-6,15H2,1-2H3/b14-11+
InChIKeyXTKIPUZYMGKETL-SDNWHVSQSA-N
MW338.45 g/mol
LogP5.56
Rot. Bonds9

About (E)-1-(4-hexoxy-2-hydroxyphenyl)-3-(4-methylphenyl)prop-2-en-1-one

(E)-1-(4-hexoxy-2-hydroxyphenyl)-3-(4-methylphenyl)prop-2-en-1-one (PubChem CID 67541390) has the molecular formula C22H26O3 and a molecular weight of 338.45 g/mol. Its IUPAC name is (E)-1-(4-hexoxy-2-hydroxyphenyl)-3-(4-methylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-hexoxy-2-hydroxyphenyl)-3-(4-methylphenyl)prop-2-en-1-one
PubChem CID67541390
Molecular FormulaC22H26O3
Molecular Weight338.45 g/mol
Exact Mass338.19
IUPAC Name(E)-1-(4-hexoxy-2-hydroxyphenyl)-3-(4-methylphenyl)prop-2-en-1-one
SMILESCCCCCCOc1ccc(C(=O)/C=C/c2ccc(C)cc2)c(O)c1
InChIInChI=1S/C22H26O3/c1-3-4-5-6-15-25-19-12-13-20(22(24)16-19)21(23)14-11-18-9-7-17(2)8-10-18/h7-14,16,24H,3-6,15H2,1-2H3/b14-11+
InChIKeyXTKIPUZYMGKETL-SDNWHVSQSA-N
XLogP5.56
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.45
LogP ≤ 55.56
H-Bond Donors ≤ 51
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)-1-[4-[6-(diethylamino)hexoxy]-2-hydroxyphenyl]-3-[4-[6-(diethylamino)hexoxy]phenyl]prop-2-en-1-one
CID 155510534
3-(4-methylphenyl)-1-(4-octadecoxyphenyl)prop-2-en-1-one
CID 70379262
(E)-1-[2-hydroxy-4-(2-methylpropoxy)phenyl]-3-(4-methylphenyl)prop-2-en-1-one
CID 139078667
(E)-1-(4-hexadecoxyphenyl)-3-(4-tetradecoxyphenyl)prop-2-en-1-one
CID 132575724
1-hexoxy-4-[(E)-2-(4-methylphenyl)ethenyl]benzene
CID 163706306
1-(3-butoxyphenyl)-3-(4-octadecoxyphenyl)prop-2-en-1-one
CID 139681221
N-(4-hexoxyphenyl)-3-(4-methylphenyl)prop-2-enamide
CID 4939379
(E)-3-(4-butoxyphenyl)-1-(2,4-dibutoxy-6-hydroxyphenyl)prop-2-en-1-one
CID 89141541
(E)-1-[4-[1-(2,4-dihydroxyphenyl)ethylideneamino]phenyl]-3-(4-heptoxyphenyl)prop-2-en-1-one
CID 136896236
(E)-1-(2-methoxyphenyl)-3-(4-pentoxyphenyl)prop-2-en-1-one
CID 19566910
3-(4-decoxyphenyl)prop-2-enoic acid
CID 3472198
(6-pentoxynaphthalen-2-yl) 3-(4-octoxyphenyl)prop-2-enoate
CID 91155097

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-hexoxy-2-hydroxyphenyl)-3-(4-methylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-hexoxy-2-hydroxyphenyl)-3-(4-methylphenyl)prop-2-en-1-one (CID 67541390) is (E)-1-(4-hexoxy-2-hydroxyphenyl)-3-(4-methylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-hexoxy-2-hydroxyphenyl)-3-(4-methylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-hexoxy-2-hydroxyphenyl)-3-(4-methylphenyl)prop-2-en-1-one is CCCCCCOc1ccc(C(=O)/C=C/c2ccc(C)cc2)c(O)c1.
What is the InChIKey of (E)-1-(4-hexoxy-2-hydroxyphenyl)-3-(4-methylphenyl)prop-2-en-1-one?
The InChIKey is XTKIPUZYMGKETL-SDNWHVSQSA-N. The full InChI is InChI=1S/C22H26O3/c1-3-4-5-6-15-25-19-12-13-20(22(24)16-19)21(23)14-11-18-9-7-17(2)8-10-18/h7-14,16,24H,3-6,15H2,1-2H3/b14-11+.
What are the key properties of (E)-1-(4-hexoxy-2-hydroxyphenyl)-3-(4-methylphenyl)prop-2-en-1-one?
(E)-1-(4-hexoxy-2-hydroxyphenyl)-3-(4-methylphenyl)prop-2-en-1-one has a molecular weight of 338.45 g/mol, XLogP of 5.56, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-hexoxy-2-hydroxyphenyl)-3-(4-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 67541390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).