[4-[3-(5-methyl-2,4-dipropoxyphenyl)prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate

C28H36O6 — CID 54111163

IUPAC[4-[3-(5-methyl-2,4-dipropoxyphenyl)prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate
SMILESCCCOc1cc(OCCC)c(C=CC(=O)c2ccc(OCOC(=O)C(C)(C)C)cc2)cc1C
InChIInChI=1S/C28H36O6/c1-7-15-31-25-18-26(32-16-8-2)22(17-20(25)3)11-14-24(29)21-9-12-23(13-10-21)33-19-34-27(30)28(4,5)6/h9-14,17-18H,7-8,15-16,19H2,1-6H3
InChIKeyNHENDYJTZYGILS-UHFFFAOYSA-N
MW468.59 g/mol
LogP6.39
Rot. Bonds12

About [4-[3-(5-methyl-2,4-dipropoxyphenyl)prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate

[4-[3-(5-methyl-2,4-dipropoxyphenyl)prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate (PubChem CID 54111163) has the molecular formula C28H36O6 and a molecular weight of 468.59 g/mol. Its IUPAC name is [4-[3-(5-methyl-2,4-dipropoxyphenyl)prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[3-(5-methyl-2,4-dipropoxyphenyl)prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate
PubChem CID54111163
Molecular FormulaC28H36O6
Molecular Weight468.59 g/mol
Exact Mass468.25
IUPAC Name[4-[3-(5-methyl-2,4-dipropoxyphenyl)prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate
SMILESCCCOc1cc(OCCC)c(C=CC(=O)c2ccc(OCOC(=O)C(C)(C)C)cc2)cc1C
InChIInChI=1S/C28H36O6/c1-7-15-31-25-18-26(32-16-8-2)22(17-20(25)3)11-14-24(29)21-9-12-23(13-10-21)33-19-34-27(30)28(4,5)6/h9-14,17-18H,7-8,15-16,19H2,1-6H3
InChIKeyNHENDYJTZYGILS-UHFFFAOYSA-N
XLogP6.39
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.59
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[4-[(E)-3-(2,4-dipropoxy-5-propylphenyl)prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate
CID 18178844
[4-[(E)-3-[4-(2,2-dimethylpropanoyloxymethoxy)-5-(2-methylbutan-2-yl)-2-propoxyphenyl]prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate
CID 18179084
[4-[(E)-3-[4-(2,2-dimethylpropanoyloxymethoxy)-5-methyl-2-propan-2-yloxyphenyl]prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate
CID 18178551
[4-[(E)-3-(2,6-dipropoxyphenyl)prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate
CID 18178046
[4-[(E)-3-(2,4-diethoxy-5-prop-2-enylphenyl)prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate
CID 18178766
(E)-1-(4-ethoxyphenyl)-3-[5-methyl-2,4-bis[(2-methylpropan-2-yl)oxy]phenyl]prop-2-en-1-one
CID 67778591
[4-[3-[4-(2,2-dimethylpropanoyloxy)-3-methoxy-5-methyl-2-propoxyphenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate
CID 173245342
(E)-1-(4-aminophenyl)-3-(5-tert-butyl-4-hydroxy-2-propoxyphenyl)prop-2-en-1-one
CID 18179158
(E)-1-(4-prop-2-enoxyphenyl)-3-(5-prop-2-enyl-2,4-dipropoxyphenyl)prop-2-en-1-one
CID 18178519
[4-[(E)-3-[4-(2,2-dimethylpropanoyloxy)-2-ethoxy-5-propylphenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate
CID 18178120
[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
[4-[(E)-3-[3,5-ditert-butyl-2-(2,2-dimethylpropanoyloxymethoxy)-6-methoxyphenyl]prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate
CID 18178222

Frequently Asked Questions

What is the IUPAC name of [4-[3-(5-methyl-2,4-dipropoxyphenyl)prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate?
The IUPAC name of [4-[3-(5-methyl-2,4-dipropoxyphenyl)prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate (CID 54111163) is [4-[3-(5-methyl-2,4-dipropoxyphenyl)prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[3-(5-methyl-2,4-dipropoxyphenyl)prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [4-[3-(5-methyl-2,4-dipropoxyphenyl)prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate is CCCOc1cc(OCCC)c(C=CC(=O)c2ccc(OCOC(=O)C(C)(C)C)cc2)cc1C.
What is the InChIKey of [4-[3-(5-methyl-2,4-dipropoxyphenyl)prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate?
The InChIKey is NHENDYJTZYGILS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36O6/c1-7-15-31-25-18-26(32-16-8-2)22(17-20(25)3)11-14-24(29)21-9-12-23(13-10-21)33-19-34-27(30)28(4,5)6/h9-14,17-18H,7-8,15-16,19H2,1-6H3.
What are the key properties of [4-[3-(5-methyl-2,4-dipropoxyphenyl)prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate?
[4-[3-(5-methyl-2,4-dipropoxyphenyl)prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate has a molecular weight of 468.59 g/mol, XLogP of 6.39, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(5-methyl-2,4-dipropoxyphenyl)prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 54111163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).