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

C18H18O3 — CID 15020307

IUPAC(E)-4-(4-hydroxy-3,5-dimethylphenyl)-1-phenoxybut-3-en-2-one
SMILESCc1cc(/C=C/C(=O)COc2ccccc2)cc(C)c1O
InChIInChI=1S/C18H18O3/c1-13-10-15(11-14(2)18(13)20)8-9-16(19)12-21-17-6-4-3-5-7-17/h3-11,20H,12H2,1-2H3/b9-8+
InChIKeyPHTGPMCMFOIAJR-CMDGGOBGSA-N
MW282.34 g/mol
LogP3.67
Rot. Bonds5

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

(E)-4-(4-hydroxy-3,5-dimethylphenyl)-1-phenoxybut-3-en-2-one (PubChem CID 15020307) has the molecular formula C18H18O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is (E)-4-(4-hydroxy-3,5-dimethylphenyl)-1-phenoxybut-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(4-hydroxy-3,5-dimethylphenyl)-1-phenoxybut-3-en-2-one
PubChem CID15020307
Molecular FormulaC18H18O3
Molecular Weight282.34 g/mol
Exact Mass282.13
IUPAC Name(E)-4-(4-hydroxy-3,5-dimethylphenyl)-1-phenoxybut-3-en-2-one
SMILESCc1cc(/C=C/C(=O)COc2ccccc2)cc(C)c1O
InChIInChI=1S/C18H18O3/c1-13-10-15(11-14(2)18(13)20)8-9-16(19)12-21-17-6-4-3-5-7-17/h3-11,20H,12H2,1-2H3/b9-8+
InChIKeyPHTGPMCMFOIAJR-CMDGGOBGSA-N
XLogP3.67
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[4-(4-hydroxy-3,5-dimethylphenyl)-2-oxobut-3-enoxy]phenyl]acetic acid
CID 54263383
4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxobut-3-enoxy]benzoic acid
CID 54301895
(3E,5E)-1-phenoxy-6-phenylhexa-3,5-dien-2-one
CID 51040868
(E)-1-(4-hexoxyphenyl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-en-1-one
CID 59733703
[2,6-dimethyl-4-[(E)-3-oxo-4-phenylbut-1-enyl]phenyl] acetate
CID 147597388
(2-phenoxyacetyl) (E)-3-phenylprop-2-enoate
CID 174397517
4-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]-2,6-dimethylphenol
CID 54449458
2-methyl-4,6-bis[(E)-2-phenylethenyl]phenol
CID 6071425
2-[[4-[(E)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enoyl]benzoyl]amino]acetic acid
CID 170554760
(Z)-4-amino-1-phenoxy-4-phenylbut-3-en-2-one
CID 101424539
2-phenoxy-N'-[(3E)-4-phenylbuta-1,3-dien-2-yl]acetohydrazide
CID 2255949
(Z)-3-(3,5-dimethyl-4-phenylmethoxyphenyl)prop-2-enamide
CID 170876730

Frequently Asked Questions

What is the IUPAC name of (E)-4-(4-hydroxy-3,5-dimethylphenyl)-1-phenoxybut-3-en-2-one?
The IUPAC name of (E)-4-(4-hydroxy-3,5-dimethylphenyl)-1-phenoxybut-3-en-2-one (CID 15020307) is (E)-4-(4-hydroxy-3,5-dimethylphenyl)-1-phenoxybut-3-en-2-one.
What is the SMILES notation for (E)-4-(4-hydroxy-3,5-dimethylphenyl)-1-phenoxybut-3-en-2-one?
The canonical SMILES for (E)-4-(4-hydroxy-3,5-dimethylphenyl)-1-phenoxybut-3-en-2-one is Cc1cc(/C=C/C(=O)COc2ccccc2)cc(C)c1O.
What is the InChIKey of (E)-4-(4-hydroxy-3,5-dimethylphenyl)-1-phenoxybut-3-en-2-one?
The InChIKey is PHTGPMCMFOIAJR-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H18O3/c1-13-10-15(11-14(2)18(13)20)8-9-16(19)12-21-17-6-4-3-5-7-17/h3-11,20H,12H2,1-2H3/b9-8+.
What are the key properties of (E)-4-(4-hydroxy-3,5-dimethylphenyl)-1-phenoxybut-3-en-2-one?
(E)-4-(4-hydroxy-3,5-dimethylphenyl)-1-phenoxybut-3-en-2-one has a molecular weight of 282.34 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-hydroxy-3,5-dimethylphenyl)-1-phenoxybut-3-en-2-one is sourced from PubChem (CID 15020307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).