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

C29H38O4 — CID 54038781

IUPAC3-[2,4-bis[(2-methylpropan-2-yl)oxy]-5-propylphenyl]-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one
SMILESC=CCOc1ccc(C(=O)C=Cc2cc(CCC)c(OC(C)(C)C)cc2OC(C)(C)C)cc1
InChIInChI=1S/C29H38O4/c1-9-11-22-19-23(27(33-29(6,7)8)20-26(22)32-28(3,4)5)14-17-25(30)21-12-15-24(16-13-21)31-18-10-2/h10,12-17,19-20H,2,9,11,18H2,1,3-8H3
InChIKeyLKVSPARTIOSJNW-UHFFFAOYSA-N
MW450.62 g/mol
LogP7.45
Rot. Bonds10

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

3-[2,4-bis[(2-methylpropan-2-yl)oxy]-5-propylphenyl]-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one (PubChem CID 54038781) has the molecular formula C29H38O4 and a molecular weight of 450.62 g/mol. Its IUPAC name is 3-[2,4-bis[(2-methylpropan-2-yl)oxy]-5-propylphenyl]-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-[2,4-bis[(2-methylpropan-2-yl)oxy]-5-propylphenyl]-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one
PubChem CID54038781
Molecular FormulaC29H38O4
Molecular Weight450.62 g/mol
Exact Mass450.28
IUPAC Name3-[2,4-bis[(2-methylpropan-2-yl)oxy]-5-propylphenyl]-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one
SMILESC=CCOc1ccc(C(=O)C=Cc2cc(CCC)c(OC(C)(C)C)cc2OC(C)(C)C)cc1
InChIInChI=1S/C29H38O4/c1-9-11-22-19-23(27(33-29(6,7)8)20-26(22)32-28(3,4)5)14-17-25(30)21-12-15-24(16-13-21)31-18-10-2/h10,12-17,19-20H,2,9,11,18H2,1,3-8H3
InChIKeyLKVSPARTIOSJNW-UHFFFAOYSA-N
XLogP7.45
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.62
LogP ≤ 57.45
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-dimethoxy-5-propylphenyl)-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one
CID 54402984
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
(E)-3-[2,4-bis[(2-methylpropan-2-yl)oxy]-5-propylphenyl]-1-[4-(methylamino)phenyl]prop-2-en-1-one
CID 18179043
(E)-1-(4-prop-2-enoxyphenyl)-3-(5-prop-2-enyl-2,4-dipropoxyphenyl)prop-2-en-1-one
CID 18178519
(E)-3-(2,4-dimethoxy-5-prop-2-enylphenyl)-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one
CID 18178225
(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
[4-[(E)-3-[4-(2,2-dimethylpropanoyloxy)-2-ethoxy-5-propylphenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate
CID 18178120
[4-[(E)-3-(2,4-dipropoxy-5-propylphenyl)prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate
CID 18178844
[4-[3-[4-(2,2-dimethylpropanoyloxy)-2-ethoxy-5-ethylphenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate;[4-[3-[4-(2,2-dimethylpropanoyloxy)-2-ethoxy-5-propylphenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate
CID 173345055
3-(2-tert-butyl-3,5-diethoxyphenyl)-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one
CID 54022773

Frequently Asked Questions

What is the IUPAC name of 3-[2,4-bis[(2-methylpropan-2-yl)oxy]-5-propylphenyl]-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one?
The IUPAC name of 3-[2,4-bis[(2-methylpropan-2-yl)oxy]-5-propylphenyl]-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one (CID 54038781) is 3-[2,4-bis[(2-methylpropan-2-yl)oxy]-5-propylphenyl]-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 3-[2,4-bis[(2-methylpropan-2-yl)oxy]-5-propylphenyl]-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 3-[2,4-bis[(2-methylpropan-2-yl)oxy]-5-propylphenyl]-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one is C=CCOc1ccc(C(=O)C=Cc2cc(CCC)c(OC(C)(C)C)cc2OC(C)(C)C)cc1.
What is the InChIKey of 3-[2,4-bis[(2-methylpropan-2-yl)oxy]-5-propylphenyl]-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one?
The InChIKey is LKVSPARTIOSJNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38O4/c1-9-11-22-19-23(27(33-29(6,7)8)20-26(22)32-28(3,4)5)14-17-25(30)21-12-15-24(16-13-21)31-18-10-2/h10,12-17,19-20H,2,9,11,18H2,1,3-8H3.
What are the key properties of 3-[2,4-bis[(2-methylpropan-2-yl)oxy]-5-propylphenyl]-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one?
3-[2,4-bis[(2-methylpropan-2-yl)oxy]-5-propylphenyl]-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one has a molecular weight of 450.62 g/mol, XLogP of 7.45, 10 rotatable bonds, 0 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]-5-propylphenyl]-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 54038781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).