3-[4-(1-hydroxyoctoxy)phenyl]-1-phenylprop-2-en-1-one

C23H28O3 — CID 151136229

IUPAC3-[4-(1-hydroxyoctoxy)phenyl]-1-phenylprop-2-en-1-one
SMILESCCCCCCCC(O)Oc1ccc(C=CC(=O)c2ccccc2)cc1
InChIInChI=1S/C23H28O3/c1-2-3-4-5-9-12-23(25)26-21-16-13-19(14-17-21)15-18-22(24)20-10-7-6-8-11-20/h6-8,10-11,13-18,23,25H,2-5,9,12H2,1H3
InChIKeyMVGNUIWNXYXKPN-UHFFFAOYSA-N
MW352.47 g/mol
LogP5.64
Rot. Bonds11

About 3-[4-(1-hydroxyoctoxy)phenyl]-1-phenylprop-2-en-1-one

3-[4-(1-hydroxyoctoxy)phenyl]-1-phenylprop-2-en-1-one (PubChem CID 151136229) has the molecular formula C23H28O3 and a molecular weight of 352.47 g/mol. Its IUPAC name is 3-[4-(1-hydroxyoctoxy)phenyl]-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name3-[4-(1-hydroxyoctoxy)phenyl]-1-phenylprop-2-en-1-one
PubChem CID151136229
Molecular FormulaC23H28O3
Molecular Weight352.47 g/mol
Exact Mass352.20
IUPAC Name3-[4-(1-hydroxyoctoxy)phenyl]-1-phenylprop-2-en-1-one
SMILESCCCCCCCC(O)Oc1ccc(C=CC(=O)c2ccccc2)cc1
InChIInChI=1S/C23H28O3/c1-2-3-4-5-9-12-23(25)26-21-16-13-19(14-17-21)15-18-22(24)20-10-7-6-8-11-20/h6-8,10-11,13-18,23,25H,2-5,9,12H2,1H3
InChIKeyMVGNUIWNXYXKPN-UHFFFAOYSA-N
XLogP5.64
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.47
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-phenoxyhexadecan-1-ol
CID 140512988
(E)-1-(4-hexadecoxyphenyl)-3-(4-tetradecoxyphenyl)prop-2-en-1-one
CID 132575724
1-butoxy-4-ethenylbenzene;4-[(E)-3-oxo-3-phenylprop-1-enyl]benzoic acid
CID 174464143
4-[3-(4-hexoxyphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 71347268
4-(1-hydroxyundecoxy)benzamide
CID 67763427
1-[4-[(E)-2-(4-hexylsulfonylphenyl)ethenyl]phenoxy]hexan-1-ol
CID 89293910
(Z)-3-[4-[3-[4-[(Z)-3-oxo-3-phenylprop-1-enyl]phenoxy]propoxy]phenyl]-1-phenylprop-2-en-1-one
CID 92531173
1-[4-[1-[4-(3-oxo-3-phenylprop-1-enyl)phenyl]octadecyl]phenyl]pyrrole-2,5-dione
CID 91531221
1-(3-butoxyphenyl)-3-(4-octadecoxyphenyl)prop-2-en-1-one
CID 139681221
3-(4-methylphenyl)-1-(4-octadecoxyphenyl)prop-2-en-1-one
CID 70379262
(E)-3-(4-phenoxyphenyl)-1-phenylprop-2-en-1-one
CID 6440216
1,3-diphenylprop-2-en-1-one;ethanol
CID 146424659

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-hydroxyoctoxy)phenyl]-1-phenylprop-2-en-1-one?
The IUPAC name of 3-[4-(1-hydroxyoctoxy)phenyl]-1-phenylprop-2-en-1-one (CID 151136229) is 3-[4-(1-hydroxyoctoxy)phenyl]-1-phenylprop-2-en-1-one.
What is the SMILES notation for 3-[4-(1-hydroxyoctoxy)phenyl]-1-phenylprop-2-en-1-one?
The canonical SMILES for 3-[4-(1-hydroxyoctoxy)phenyl]-1-phenylprop-2-en-1-one is CCCCCCCC(O)Oc1ccc(C=CC(=O)c2ccccc2)cc1.
What is the InChIKey of 3-[4-(1-hydroxyoctoxy)phenyl]-1-phenylprop-2-en-1-one?
The InChIKey is MVGNUIWNXYXKPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O3/c1-2-3-4-5-9-12-23(25)26-21-16-13-19(14-17-21)15-18-22(24)20-10-7-6-8-11-20/h6-8,10-11,13-18,23,25H,2-5,9,12H2,1H3.
What are the key properties of 3-[4-(1-hydroxyoctoxy)phenyl]-1-phenylprop-2-en-1-one?
3-[4-(1-hydroxyoctoxy)phenyl]-1-phenylprop-2-en-1-one has a molecular weight of 352.47 g/mol, XLogP of 5.64, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-hydroxyoctoxy)phenyl]-1-phenylprop-2-en-1-one is sourced from PubChem (CID 151136229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).