[4-[1-(4-methoxyphenyl)-2-phenylbut-3-en-2-yl]phenyl] 2,2-dimethylpropanoate

C28H30O3 — CID 89454247

IUPAC[4-[1-(4-methoxyphenyl)-2-phenylbut-3-en-2-yl]phenyl] 2,2-dimethylpropanoate
SMILESC=CC(Cc1ccc(OC)cc1)(c1ccccc1)c1ccc(OC(=O)C(C)(C)C)cc1
InChIInChI=1S/C28H30O3/c1-6-28(22-10-8-7-9-11-22,20-21-12-16-24(30-5)17-13-21)23-14-18-25(19-15-23)31-26(29)27(2,3)4/h6-19H,1,20H2,2-5H3
InChIKeyXPIXYZCGVWBGGG-UHFFFAOYSA-N
MW414.55 g/mol
LogP6.36
Rot. Bonds7

About [4-[1-(4-methoxyphenyl)-2-phenylbut-3-en-2-yl]phenyl] 2,2-dimethylpropanoate

[4-[1-(4-methoxyphenyl)-2-phenylbut-3-en-2-yl]phenyl] 2,2-dimethylpropanoate (PubChem CID 89454247) has the molecular formula C28H30O3 and a molecular weight of 414.55 g/mol. Its IUPAC name is [4-[1-(4-methoxyphenyl)-2-phenylbut-3-en-2-yl]phenyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[1-(4-methoxyphenyl)-2-phenylbut-3-en-2-yl]phenyl] 2,2-dimethylpropanoate
PubChem CID89454247
Molecular FormulaC28H30O3
Molecular Weight414.55 g/mol
Exact Mass414.22
IUPAC Name[4-[1-(4-methoxyphenyl)-2-phenylbut-3-en-2-yl]phenyl] 2,2-dimethylpropanoate
SMILESC=CC(Cc1ccc(OC)cc1)(c1ccccc1)c1ccc(OC(=O)C(C)(C)C)cc1
InChIInChI=1S/C28H30O3/c1-6-28(22-10-8-7-9-11-22,20-21-12-16-24(30-5)17-13-21)23-14-18-25(19-15-23)31-26(29)27(2,3)4/h6-19H,1,20H2,2-5H3
InChIKeyXPIXYZCGVWBGGG-UHFFFAOYSA-N
XLogP6.36
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.55
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-[1-[4-(2,2-dimethylpropanoyloxy)phenyl]-1-(4-methoxyphenyl)ethyl]phenyl] 2,2-dimethylpropanoate
CID 142863748
[4-[1-(4-methoxyphenyl)but-3-enyl]phenyl] 2,2-dimethylpropanoate
CID 12965724
2-[(4-methoxyphenyl)methyl]-2-methylbut-3-enoic acid
CID 102639505
[4-[2-(4-methoxyphenyl)-1-phenylpropan-2-yl]phenyl] acetate
CID 170110421
[4-(2-phenylpropan-2-yl)phenyl] 2-(4-methoxyphenyl)acetate
CID 4185935
1-(2,2-dimethylpropyl)-4-[1-(4-methoxyphenyl)-2,2-dimethyl-1-phenylpropyl]benzene
CID 135291592
3-benzyl-4-(4-methoxyphenyl)-3-methylbutanoic acid
CID 18624156
[4-[(4-methoxyphenyl)-bis(4-propanoyloxyphenyl)methyl]phenyl] 2,2-dimethylpropanoate
CID 145094435
3-[4-(2,2-dimethylpropanoyloxy)phenyl]-3-methylbutanoic acid
CID 97036311
1-hydroxy-1-(4-methoxyphenyl)-1-phenylpropan-2-one
CID 141100176
(2R)-N-(diaminomethylidene)-3-(4-methoxyphenyl)-2-methyl-2-phenylpropanamide
CID 90028508
(4-methoxyphenyl)methyl 2-hydroxy-2,2-diphenylacetate
CID 16577341

Frequently Asked Questions

What is the IUPAC name of [4-[1-(4-methoxyphenyl)-2-phenylbut-3-en-2-yl]phenyl] 2,2-dimethylpropanoate?
The IUPAC name of [4-[1-(4-methoxyphenyl)-2-phenylbut-3-en-2-yl]phenyl] 2,2-dimethylpropanoate (CID 89454247) is [4-[1-(4-methoxyphenyl)-2-phenylbut-3-en-2-yl]phenyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[1-(4-methoxyphenyl)-2-phenylbut-3-en-2-yl]phenyl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-[1-(4-methoxyphenyl)-2-phenylbut-3-en-2-yl]phenyl] 2,2-dimethylpropanoate is C=CC(Cc1ccc(OC)cc1)(c1ccccc1)c1ccc(OC(=O)C(C)(C)C)cc1.
What is the InChIKey of [4-[1-(4-methoxyphenyl)-2-phenylbut-3-en-2-yl]phenyl] 2,2-dimethylpropanoate?
The InChIKey is XPIXYZCGVWBGGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30O3/c1-6-28(22-10-8-7-9-11-22,20-21-12-16-24(30-5)17-13-21)23-14-18-25(19-15-23)31-26(29)27(2,3)4/h6-19H,1,20H2,2-5H3.
What are the key properties of [4-[1-(4-methoxyphenyl)-2-phenylbut-3-en-2-yl]phenyl] 2,2-dimethylpropanoate?
[4-[1-(4-methoxyphenyl)-2-phenylbut-3-en-2-yl]phenyl] 2,2-dimethylpropanoate has a molecular weight of 414.55 g/mol, XLogP of 6.36, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(4-methoxyphenyl)-2-phenylbut-3-en-2-yl]phenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 89454247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).