3-[3,5-di(propan-2-yloxy)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one

C21H24O4 — CID 54352790

IUPAC3-[3,5-di(propan-2-yloxy)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one
SMILESCC(C)Oc1cc(C=CC(=O)c2ccc(O)cc2)cc(OC(C)C)c1
InChIInChI=1S/C21H24O4/c1-14(2)24-19-11-16(12-20(13-19)25-15(3)4)5-10-21(23)17-6-8-18(22)9-7-17/h5-15,22H,1-4H3
InChIKeyUGYDVRBEAADWNH-UHFFFAOYSA-N
MW340.42 g/mol
LogP4.86
Rot. Bonds7

About 3-[3,5-di(propan-2-yloxy)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one

3-[3,5-di(propan-2-yloxy)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one (PubChem CID 54352790) has the molecular formula C21H24O4 and a molecular weight of 340.42 g/mol. Its IUPAC name is 3-[3,5-di(propan-2-yloxy)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-[3,5-di(propan-2-yloxy)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one
PubChem CID54352790
Molecular FormulaC21H24O4
Molecular Weight340.42 g/mol
Exact Mass340.17
IUPAC Name3-[3,5-di(propan-2-yloxy)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one
SMILESCC(C)Oc1cc(C=CC(=O)c2ccc(O)cc2)cc(OC(C)C)c1
InChIInChI=1S/C21H24O4/c1-14(2)24-19-11-16(12-20(13-19)25-15(3)4)5-10-21(23)17-6-8-18(22)9-7-17/h5-15,22H,1-4H3
InChIKeyUGYDVRBEAADWNH-UHFFFAOYSA-N
XLogP4.86
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 54.86
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

(E)-3-(3-chloro-4-hydroxyphenyl)-1-(4-propan-2-yloxyphenyl)prop-2-en-1-one
CID 52771941
methyl 4-[(E)-3-oxo-3-(4-propan-2-yloxyphenyl)prop-1-enyl]benzoate
CID 8829761
(E)-1-(4-hydroxyphenyl)-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 6144622
[4-[3-(4-hydroxyphenyl)prop-2-enoyl]phenyl] methanesulfonate
CID 74381218
(E)-3-(4-hydroxy-3,5-dimethyl-2-propan-2-yloxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 18179008
(E)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-(4-propan-2-yloxyphenyl)prop-2-en-1-one
CID 8829771
(E)-3-(3,5-dimethoxyphenyl)-1-(4-fluorophenyl)prop-2-en-1-one
CID 8856238
propan-2-yl 2-[4-[(E)-3-(4-hydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate
CID 89356556
(E)-3-[5-tert-butyl-2,4-di(propan-2-yloxy)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 18178322
3-(3,5-dimethoxyphenyl)-1-phenylprop-2-en-1-one
CID 54421018
4-[(E)-3-(4-hydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethyl-3-propan-2-yloxybenzoic acid
CID 87603366
(E)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 8014534

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-di(propan-2-yloxy)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one?
The IUPAC name of 3-[3,5-di(propan-2-yloxy)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one (CID 54352790) is 3-[3,5-di(propan-2-yloxy)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 3-[3,5-di(propan-2-yloxy)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one?
The canonical SMILES for 3-[3,5-di(propan-2-yloxy)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one is CC(C)Oc1cc(C=CC(=O)c2ccc(O)cc2)cc(OC(C)C)c1.
What is the InChIKey of 3-[3,5-di(propan-2-yloxy)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one?
The InChIKey is UGYDVRBEAADWNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O4/c1-14(2)24-19-11-16(12-20(13-19)25-15(3)4)5-10-21(23)17-6-8-18(22)9-7-17/h5-15,22H,1-4H3.
What are the key properties of 3-[3,5-di(propan-2-yloxy)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one?
3-[3,5-di(propan-2-yloxy)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one has a molecular weight of 340.42 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-di(propan-2-yloxy)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 54352790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).