3-(2-tert-butyl-3,5-diethoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one

C24H30O4 — CID 54336354

IUPAC3-(2-tert-butyl-3,5-diethoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
SMILESCCOc1cc(C=CC(=O)c2ccc(OC)cc2)c(C(C)(C)C)c(OCC)c1
InChIInChI=1S/C24H30O4/c1-7-27-20-15-18(23(24(3,4)5)22(16-20)28-8-2)11-14-21(25)17-9-12-19(26-6)13-10-17/h9-16H,7-8H2,1-6H3
InChIKeyTVTGENMBTPHPPS-UHFFFAOYSA-N
MW382.50 g/mol
LogP5.69
Rot. Bonds8

About 3-(2-tert-butyl-3,5-diethoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one

3-(2-tert-butyl-3,5-diethoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one (PubChem CID 54336354) has the molecular formula C24H30O4 and a molecular weight of 382.50 g/mol. Its IUPAC name is 3-(2-tert-butyl-3,5-diethoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(2-tert-butyl-3,5-diethoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
PubChem CID54336354
Molecular FormulaC24H30O4
Molecular Weight382.50 g/mol
Exact Mass382.21
IUPAC Name3-(2-tert-butyl-3,5-diethoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
SMILESCCOc1cc(C=CC(=O)c2ccc(OC)cc2)c(C(C)(C)C)c(OCC)c1
InChIInChI=1S/C24H30O4/c1-7-27-20-15-18(23(24(3,4)5)22(16-20)28-8-2)11-14-21(25)17-9-12-19(26-6)13-10-17/h9-16H,7-8H2,1-6H3
InChIKeyTVTGENMBTPHPPS-UHFFFAOYSA-N
XLogP5.69
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.50
LogP ≤ 55.69
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-dimethoxyphenyl)-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 54217160
3-(2-tert-butyl-3,5-diethoxyphenyl)-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one
CID 54022773
(E)-3-(3,5-diethoxy-2-methylphenyl)-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 67778408
3-(2-ethoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 78787127
(E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 54583562
3-(3,5-dibutoxy-2-methylphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 54442956
(E)-3-(3,5-diethoxy-2-prop-2-enylphenyl)-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 67778530
(E)-3-(4-ethoxy-2-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 177371055
3-[3,5-bis[(2-methylpropan-2-yl)oxy]-2-propylphenyl]-1-(4-methoxyphenyl)prop-2-en-1-one
CID 54312481
3-[2-tert-butyl-3,5-bis[(2-methylpropan-2-yl)oxy]phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 54426492
[4-[3-(4-ethoxyphenyl)prop-2-enoyl]phenyl] 4-methoxybenzoate
CID 3529372
(E)-1-(4-ethoxyphenyl)-3-[5-methyl-2,4-bis[(2-methylpropan-2-yl)oxy]phenyl]prop-2-en-1-one
CID 67778591

Frequently Asked Questions

What is the IUPAC name of 3-(2-tert-butyl-3,5-diethoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of 3-(2-tert-butyl-3,5-diethoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one (CID 54336354) is 3-(2-tert-butyl-3,5-diethoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 3-(2-tert-butyl-3,5-diethoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 3-(2-tert-butyl-3,5-diethoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one is CCOc1cc(C=CC(=O)c2ccc(OC)cc2)c(C(C)(C)C)c(OCC)c1.
What is the InChIKey of 3-(2-tert-butyl-3,5-diethoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one?
The InChIKey is TVTGENMBTPHPPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O4/c1-7-27-20-15-18(23(24(3,4)5)22(16-20)28-8-2)11-14-21(25)17-9-12-19(26-6)13-10-17/h9-16H,7-8H2,1-6H3.
What are the key properties of 3-(2-tert-butyl-3,5-diethoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one?
3-(2-tert-butyl-3,5-diethoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one has a molecular weight of 382.50 g/mol, XLogP of 5.69, 8 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-diethoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 54336354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).