3-(2-tert-butyl-3,5-dimethoxyphenyl)-1-(4-ethoxyphenyl)prop-2-en-1-one

C23H28O4 — CID 54217160

IUPAC3-(2-tert-butyl-3,5-dimethoxyphenyl)-1-(4-ethoxyphenyl)prop-2-en-1-one
SMILESCCOc1ccc(C(=O)C=Cc2cc(OC)cc(OC)c2C(C)(C)C)cc1
InChIInChI=1S/C23H28O4/c1-7-27-18-11-8-16(9-12-18)20(24)13-10-17-14-19(25-5)15-21(26-6)22(17)23(2,3)4/h8-15H,7H2,1-6H3
InChIKeyQAAAXZUXQBSPBP-UHFFFAOYSA-N
MW368.47 g/mol
LogP5.30
Rot. Bonds7

About 3-(2-tert-butyl-3,5-dimethoxyphenyl)-1-(4-ethoxyphenyl)prop-2-en-1-one

3-(2-tert-butyl-3,5-dimethoxyphenyl)-1-(4-ethoxyphenyl)prop-2-en-1-one (PubChem CID 54217160) has the molecular formula C23H28O4 and a molecular weight of 368.47 g/mol. Its IUPAC name is 3-(2-tert-butyl-3,5-dimethoxyphenyl)-1-(4-ethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(2-tert-butyl-3,5-dimethoxyphenyl)-1-(4-ethoxyphenyl)prop-2-en-1-one
PubChem CID54217160
Molecular FormulaC23H28O4
Molecular Weight368.47 g/mol
Exact Mass368.20
IUPAC Name3-(2-tert-butyl-3,5-dimethoxyphenyl)-1-(4-ethoxyphenyl)prop-2-en-1-one
SMILESCCOc1ccc(C(=O)C=Cc2cc(OC)cc(OC)c2C(C)(C)C)cc1
InChIInChI=1S/C23H28O4/c1-7-27-18-11-8-16(9-12-18)20(24)13-10-17-14-19(25-5)15-21(26-6)22(17)23(2,3)4/h8-15H,7H2,1-6H3
InChIKeyQAAAXZUXQBSPBP-UHFFFAOYSA-N
XLogP5.30
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.47
LogP ≤ 55.30
H-Bond Donors ≤ 50
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-diethoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 54336354
3-(2-tert-butyl-3,5-diethoxyphenyl)-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one
CID 54022773
(E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 54583562
(E)-3-(3,5-diethoxy-2-methylphenyl)-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 67778408
(E)-3-(4-ethoxy-2-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 177371055
3-(4-tert-butyl-3,5-dimethoxyphenyl)-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one
CID 54487750
(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-(4-ethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 5379234
3-(2-ethoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 78787127
3-[2,4-di(propan-2-yloxy)phenyl]-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 54513163
3-[2-tert-butyl-3,5-bis[(2-methylpropan-2-yl)oxy]phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 54426492
(E)-3-(3,5-diethoxy-2-prop-2-enylphenyl)-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 67778530

Frequently Asked Questions

What is the IUPAC name of 3-(2-tert-butyl-3,5-dimethoxyphenyl)-1-(4-ethoxyphenyl)prop-2-en-1-one?
The IUPAC name of 3-(2-tert-butyl-3,5-dimethoxyphenyl)-1-(4-ethoxyphenyl)prop-2-en-1-one (CID 54217160) is 3-(2-tert-butyl-3,5-dimethoxyphenyl)-1-(4-ethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 3-(2-tert-butyl-3,5-dimethoxyphenyl)-1-(4-ethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 3-(2-tert-butyl-3,5-dimethoxyphenyl)-1-(4-ethoxyphenyl)prop-2-en-1-one is CCOc1ccc(C(=O)C=Cc2cc(OC)cc(OC)c2C(C)(C)C)cc1.
What is the InChIKey of 3-(2-tert-butyl-3,5-dimethoxyphenyl)-1-(4-ethoxyphenyl)prop-2-en-1-one?
The InChIKey is QAAAXZUXQBSPBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O4/c1-7-27-18-11-8-16(9-12-18)20(24)13-10-17-14-19(25-5)15-21(26-6)22(17)23(2,3)4/h8-15H,7H2,1-6H3.
What are the key properties of 3-(2-tert-butyl-3,5-dimethoxyphenyl)-1-(4-ethoxyphenyl)prop-2-en-1-one?
3-(2-tert-butyl-3,5-dimethoxyphenyl)-1-(4-ethoxyphenyl)prop-2-en-1-one has a molecular weight of 368.47 g/mol, XLogP of 5.30, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-tert-butyl-3,5-dimethoxyphenyl)-1-(4-ethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 54217160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).