3-[2,4-bis[(2-methylpropan-2-yl)oxy]phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one

C23H28O4 — CID 54089027

IUPAC3-[2,4-bis[(2-methylpropan-2-yl)oxy]phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one
SMILESCC(C)(C)Oc1ccc(C=CC(=O)c2ccc(O)cc2)c(OC(C)(C)C)c1
InChIInChI=1S/C23H28O4/c1-22(2,3)26-19-13-9-17(21(15-19)27-23(4,5)6)10-14-20(25)16-7-11-18(24)12-8-16/h7-15,24H,1-6H3
InChIKeyMSNZJAVVYSQSKC-UHFFFAOYSA-N
MW368.47 g/mol
LogP5.64
Rot. Bonds5

About 3-[2,4-bis[(2-methylpropan-2-yl)oxy]phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one

3-[2,4-bis[(2-methylpropan-2-yl)oxy]phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one (PubChem CID 54089027) has the molecular formula C23H28O4 and a molecular weight of 368.47 g/mol. Its IUPAC name is 3-[2,4-bis[(2-methylpropan-2-yl)oxy]phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-[2,4-bis[(2-methylpropan-2-yl)oxy]phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one
PubChem CID54089027
Molecular FormulaC23H28O4
Molecular Weight368.47 g/mol
Exact Mass368.20
IUPAC Name3-[2,4-bis[(2-methylpropan-2-yl)oxy]phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one
SMILESCC(C)(C)Oc1ccc(C=CC(=O)c2ccc(O)cc2)c(OC(C)(C)C)c1
InChIInChI=1S/C23H28O4/c1-22(2,3)26-19-13-9-17(21(15-19)27-23(4,5)6)10-14-20(25)16-7-11-18(24)12-8-16/h7-15,24H,1-6H3
InChIKeyMSNZJAVVYSQSKC-UHFFFAOYSA-N
XLogP5.64
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.47
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-tert-butyl-3,5-bis[(2-methylpropan-2-yl)oxy]phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 54426492
1-(4-hydroxyphenyl)-3-[5-methyl-2,4-bis[(2-methylpropan-2-yl)oxy]phenyl]prop-2-en-1-one
CID 54522447
(E)-3-(3,5-dimethoxy-2-methylphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 67777793
3-[3,5-bis[(2-methylpropan-2-yl)oxy]-2-propylphenyl]-1-(4-methoxyphenyl)prop-2-en-1-one
CID 54312481
(E)-1-(4-ethoxyphenyl)-3-[5-methyl-2,4-bis[(2-methylpropan-2-yl)oxy]phenyl]prop-2-en-1-one
CID 67778591
(E)-3-[3,5-bis[(2-methylpropan-2-yl)oxy]-4-propylphenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 67778896
3-[2,4-bis[(2-methylpropan-2-yl)oxy]-5-propylphenyl]-1-(4-methoxyphenyl)prop-2-en-1-one
CID 67803495
3-[5-tert-butyl-2,4-bis[(2-methylpropan-2-yl)oxy]phenyl]-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one
CID 54462184
1-(4-chlorophenyl)-3-(2-hydroxy-4-methoxyphenyl)prop-2-en-1-one
CID 54369733
(2E,4E)-5-(2-hydroxy-4-methoxyphenyl)-1-(4-hydroxyphenyl)penta-2,4-dien-1-one
CID 127037969
1-(4-hydroxyphenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 3317732
[3-acetyloxy-4-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] acetate
CID 71324556

Frequently Asked Questions

What is the IUPAC name of 3-[2,4-bis[(2-methylpropan-2-yl)oxy]phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one?
The IUPAC name of 3-[2,4-bis[(2-methylpropan-2-yl)oxy]phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one (CID 54089027) is 3-[2,4-bis[(2-methylpropan-2-yl)oxy]phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 3-[2,4-bis[(2-methylpropan-2-yl)oxy]phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one?
The canonical SMILES for 3-[2,4-bis[(2-methylpropan-2-yl)oxy]phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one is CC(C)(C)Oc1ccc(C=CC(=O)c2ccc(O)cc2)c(OC(C)(C)C)c1.
What is the InChIKey of 3-[2,4-bis[(2-methylpropan-2-yl)oxy]phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one?
The InChIKey is MSNZJAVVYSQSKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O4/c1-22(2,3)26-19-13-9-17(21(15-19)27-23(4,5)6)10-14-20(25)16-7-11-18(24)12-8-16/h7-15,24H,1-6H3.
What are the key properties of 3-[2,4-bis[(2-methylpropan-2-yl)oxy]phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one?
3-[2,4-bis[(2-methylpropan-2-yl)oxy]phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one has a molecular weight of 368.47 g/mol, XLogP of 5.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,4-bis[(2-methylpropan-2-yl)oxy]phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 54089027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).