(E)-1-(4-hexoxyphenyl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-en-1-one

C23H28O3 — CID 59733703

IUPAC(E)-1-(4-hexoxyphenyl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-en-1-one
SMILESCCCCCCOc1ccc(C(=O)/C=C/c2cc(C)c(O)c(C)c2)cc1
InChIInChI=1S/C23H28O3/c1-4-5-6-7-14-26-21-11-9-20(10-12-21)22(24)13-8-19-15-17(2)23(25)18(3)16-19/h8-13,15-16,25H,4-7,14H2,1-3H3/b13-8+
InChIKeyHYOULSUKZMZLCA-MDWZMJQESA-N
MW352.47 g/mol
LogP5.86
Rot. Bonds9

About (E)-1-(4-hexoxyphenyl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-en-1-one

(E)-1-(4-hexoxyphenyl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-en-1-one (PubChem CID 59733703) has the molecular formula C23H28O3 and a molecular weight of 352.47 g/mol. Its IUPAC name is (E)-1-(4-hexoxyphenyl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-hexoxyphenyl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-en-1-one
PubChem CID59733703
Molecular FormulaC23H28O3
Molecular Weight352.47 g/mol
Exact Mass352.20
IUPAC Name(E)-1-(4-hexoxyphenyl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-en-1-one
SMILESCCCCCCOc1ccc(C(=O)/C=C/c2cc(C)c(O)c(C)c2)cc1
InChIInChI=1S/C23H28O3/c1-4-5-6-7-14-26-21-11-9-20(10-12-21)22(24)13-8-19-15-17(2)23(25)18(3)16-19/h8-13,15-16,25H,4-7,14H2,1-3H3/b13-8+
InChIKeyHYOULSUKZMZLCA-MDWZMJQESA-N
XLogP5.86
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.47
LogP ≤ 55.86
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-hexadecoxyphenyl)-3-(4-tetradecoxyphenyl)prop-2-en-1-one
CID 132575724
3-(4-methylphenyl)-1-(4-octadecoxyphenyl)prop-2-en-1-one
CID 70379262
(E)-3-(3,5-dimethoxyphenyl)-1-(4-pentoxyphenyl)prop-2-en-1-one
CID 70291591
4-[3-(4-hexoxyphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 71347268
[4-[(E)-3-(4-heptoxyphenyl)prop-2-enoyl]phenyl] (E)-3-(4-octadecoxyphenyl)prop-2-enoate
CID 132513116
1-(4-aminophenyl)-3-(4-octoxyphenyl)prop-2-en-1-one
CID 54348512
(E)-3-[4-(3-bromopropoxy)phenyl]-1-(4-hexadecoxyphenyl)prop-2-en-1-one
CID 101163513
1-(4-chlorophenyl)-3-(4-octadecoxyphenyl)prop-2-en-1-one
CID 139681232
[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]phenyl] 4-tetradecoxybenzoate
CID 177385649
(Z)-3-[4-[2,4-bis[4-[(E)-3-oxo-3-(4-tetradecoxyphenyl)prop-1-enyl]phenyl]-4,6,6-tris[4-[(Z)-3-oxo-3-(4-tetradecoxyphenyl)prop-1-enyl]phenyl]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]phenyl]-1-(4-tetradecoxyphenyl)prop-2-en-1-one
CID 177391691
(E)-1-(4-aminophenyl)-3-(4-pentoxyphenyl)prop-2-en-1-one
CID 18795152
(E)-1-(4-pentoxyphenyl)-3-(4-prop-2-enoxyphenyl)prop-2-en-1-one
CID 6056566

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-hexoxyphenyl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-hexoxyphenyl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-en-1-one (CID 59733703) is (E)-1-(4-hexoxyphenyl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-hexoxyphenyl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-hexoxyphenyl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-en-1-one is CCCCCCOc1ccc(C(=O)/C=C/c2cc(C)c(O)c(C)c2)cc1.
What is the InChIKey of (E)-1-(4-hexoxyphenyl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-en-1-one?
The InChIKey is HYOULSUKZMZLCA-MDWZMJQESA-N. The full InChI is InChI=1S/C23H28O3/c1-4-5-6-7-14-26-21-11-9-20(10-12-21)22(24)13-8-19-15-17(2)23(25)18(3)16-19/h8-13,15-16,25H,4-7,14H2,1-3H3/b13-8+.
What are the key properties of (E)-1-(4-hexoxyphenyl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-en-1-one?
(E)-1-(4-hexoxyphenyl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-en-1-one has a molecular weight of 352.47 g/mol, XLogP of 5.86, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-hexoxyphenyl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-en-1-one is sourced from PubChem (CID 59733703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).