3-[5-tert-butyl-2,4-bis[(2-methylpropan-2-yl)oxy]phenyl]-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one

C30H40O4 — CID 54462184

IUPAC3-[5-tert-butyl-2,4-bis[(2-methylpropan-2-yl)oxy]phenyl]-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one
SMILESC=CCOc1ccc(C(=O)C=Cc2cc(C(C)(C)C)c(OC(C)(C)C)cc2OC(C)(C)C)cc1
InChIInChI=1S/C30H40O4/c1-11-18-32-23-15-12-21(13-16-23)25(31)17-14-22-19-24(28(2,3)4)27(34-30(8,9)10)20-26(22)33-29(5,6)7/h11-17,19-20H,1,18H2,2-10H3
InChIKeyXCJFLDWJCOKONO-UHFFFAOYSA-N
MW464.65 g/mol
LogP7.80
Rot. Bonds8

About 3-[5-tert-butyl-2,4-bis[(2-methylpropan-2-yl)oxy]phenyl]-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one

3-[5-tert-butyl-2,4-bis[(2-methylpropan-2-yl)oxy]phenyl]-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one (PubChem CID 54462184) has the molecular formula C30H40O4 and a molecular weight of 464.65 g/mol. Its IUPAC name is 3-[5-tert-butyl-2,4-bis[(2-methylpropan-2-yl)oxy]phenyl]-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-[5-tert-butyl-2,4-bis[(2-methylpropan-2-yl)oxy]phenyl]-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one
PubChem CID54462184
Molecular FormulaC30H40O4
Molecular Weight464.65 g/mol
Exact Mass464.29
IUPAC Name3-[5-tert-butyl-2,4-bis[(2-methylpropan-2-yl)oxy]phenyl]-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one
SMILESC=CCOc1ccc(C(=O)C=Cc2cc(C(C)(C)C)c(OC(C)(C)C)cc2OC(C)(C)C)cc1
InChIInChI=1S/C30H40O4/c1-11-18-32-23-15-12-21(13-16-23)25(31)17-14-22-19-24(28(2,3)4)27(34-30(8,9)10)20-26(22)33-29(5,6)7/h11-17,19-20H,1,18H2,2-10H3
InChIKeyXCJFLDWJCOKONO-UHFFFAOYSA-N
XLogP7.80
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.65
LogP ≤ 57.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2,4-bis[(2-methylpropan-2-yl)oxy]-5-propylphenyl]-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one
CID 54038781
4-[(E)-3-[5-tert-butyl-2,4-bis[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoyl]-N,N-dimethylbenzamide
CID 18178099
(E)-1-(4-prop-2-enoxyphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 59084049
(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-(2,4-dimethoxy-5-prop-2-enylphenyl)-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one
CID 18178225
1-(4-aminophenyl)-3-[5-(2-methylbut-3-en-2-yl)-2,4-bis[(2-methylpropan-2-yl)oxy]phenyl]prop-2-en-1-one
CID 54078864
3-(2-tert-butyl-3,5-diethoxyphenyl)-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one
CID 54022773
3-(2,4-dimethoxy-5-propylphenyl)-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one
CID 54402984
3-(4-tert-butyl-3,5-dimethoxyphenyl)-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one
CID 54487750
(E)-1-(4-prop-2-enoxyphenyl)-3-(5-prop-2-enyl-2,4-dipropoxyphenyl)prop-2-en-1-one
CID 18178519
3-[2,4-di(propan-2-yloxy)phenyl]-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one
CID 54041643
(E)-3-[5-tert-butyl-2,4-di(propan-2-yloxy)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 18178322

Frequently Asked Questions

What is the IUPAC name of 3-[5-tert-butyl-2,4-bis[(2-methylpropan-2-yl)oxy]phenyl]-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one?
The IUPAC name of 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) is 3-[5-tert-butyl-2,4-bis[(2-methylpropan-2-yl)oxy]phenyl]-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 3-[5-tert-butyl-2,4-bis[(2-methylpropan-2-yl)oxy]phenyl]-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 3-[5-tert-butyl-2,4-bis[(2-methylpropan-2-yl)oxy]phenyl]-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one is C=CCOc1ccc(C(=O)C=Cc2cc(C(C)(C)C)c(OC(C)(C)C)cc2OC(C)(C)C)cc1.
What is the InChIKey of 3-[5-tert-butyl-2,4-bis[(2-methylpropan-2-yl)oxy]phenyl]-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one?
The InChIKey is XCJFLDWJCOKONO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40O4/c1-11-18-32-23-15-12-21(13-16-23)25(31)17-14-22-19-24(28(2,3)4)27(34-30(8,9)10)20-26(22)33-29(5,6)7/h11-17,19-20H,1,18H2,2-10H3.
What are the key properties of 3-[5-tert-butyl-2,4-bis[(2-methylpropan-2-yl)oxy]phenyl]-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one?
3-[5-tert-butyl-2,4-bis[(2-methylpropan-2-yl)oxy]phenyl]-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one has a molecular weight of 464.65 g/mol, XLogP of 7.80, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-tert-butyl-2,4-bis[(2-methylpropan-2-yl)oxy]phenyl]-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 54462184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).