[4-[1-(4-methoxyphenyl)but-3-enyl]phenyl] 2,2-dimethylpropanoate

C22H26O3 — CID 12965724

IUPAC[4-[1-(4-methoxyphenyl)but-3-enyl]phenyl] 2,2-dimethylpropanoate
SMILESC=CCC(c1ccc(OC)cc1)c1ccc(OC(=O)C(C)(C)C)cc1
InChIInChI=1S/C22H26O3/c1-6-7-20(16-8-12-18(24-5)13-9-16)17-10-14-19(15-11-17)25-21(23)22(2,3)4/h6,8-15,20H,1,7H2,2-5H3
InChIKeyWERQFGDCSZSBGT-UHFFFAOYSA-N
MW338.45 g/mol
LogP5.35
Rot. Bonds6

About [4-[1-(4-methoxyphenyl)but-3-enyl]phenyl] 2,2-dimethylpropanoate

[4-[1-(4-methoxyphenyl)but-3-enyl]phenyl] 2,2-dimethylpropanoate (PubChem CID 12965724) has the molecular formula C22H26O3 and a molecular weight of 338.45 g/mol. Its IUPAC name is [4-[1-(4-methoxyphenyl)but-3-enyl]phenyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[1-(4-methoxyphenyl)but-3-enyl]phenyl] 2,2-dimethylpropanoate
PubChem CID12965724
Molecular FormulaC22H26O3
Molecular Weight338.45 g/mol
Exact Mass338.19
IUPAC Name[4-[1-(4-methoxyphenyl)but-3-enyl]phenyl] 2,2-dimethylpropanoate
SMILESC=CCC(c1ccc(OC)cc1)c1ccc(OC(=O)C(C)(C)C)cc1
InChIInChI=1S/C22H26O3/c1-6-7-20(16-8-12-18(24-5)13-9-16)17-10-14-19(15-11-17)25-21(23)22(2,3)4/h6,8-15,20H,1,7H2,2-5H3
InChIKeyWERQFGDCSZSBGT-UHFFFAOYSA-N
XLogP5.35
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.45
LogP ≤ 55.35
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

1-methoxy-4-[1-(4-methoxyphenyl)but-3-enyl]benzene
CID 10912530
1-bromo-4-[1-(4-methoxyphenyl)but-3-enyl]benzene
CID 11255568
2,6-ditert-butyl-4-[1-(4-methoxyphenyl)but-3-enyl]phenol
CID 132573747
(2R)-2-(4-methoxyphenyl)pent-4-enoic acid
CID 124577541
[4-[1-[4-(2,2-dimethylpropanoyloxy)phenyl]-1-(4-methoxyphenyl)ethyl]phenyl] 2,2-dimethylpropanoate
CID 142863748
[4-[(1R)-1-phenylbutyl]phenyl] 2,2-dimethylpropanoate
CID 73413074
[4-[1-(4-methoxyphenyl)-2-phenylbut-3-en-2-yl]phenyl] 2,2-dimethylpropanoate
CID 89454247
[(1R)-1-(4-methoxyphenyl)but-3-enyl] acetate
CID 10955082
[4-[(4-methoxyphenyl)-bis(4-propanoyloxyphenyl)methyl]phenyl] 2,2-dimethylpropanoate
CID 145094435
4,4-bis(4-methoxyphenyl)but-1-en-1-ol
CID 174788315
[4-(4-bromophenyl)phenyl] 2,2-dimethylpropanoate
CID 22447512
3-[4-(2,2-dimethylpropanoyloxy)phenyl]-3-methylbutanoic acid
CID 97036311

Frequently Asked Questions

What is the IUPAC name of [4-[1-(4-methoxyphenyl)but-3-enyl]phenyl] 2,2-dimethylpropanoate?
The IUPAC name of [4-[1-(4-methoxyphenyl)but-3-enyl]phenyl] 2,2-dimethylpropanoate (CID 12965724) is [4-[1-(4-methoxyphenyl)but-3-enyl]phenyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[1-(4-methoxyphenyl)but-3-enyl]phenyl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-[1-(4-methoxyphenyl)but-3-enyl]phenyl] 2,2-dimethylpropanoate is C=CCC(c1ccc(OC)cc1)c1ccc(OC(=O)C(C)(C)C)cc1.
What is the InChIKey of [4-[1-(4-methoxyphenyl)but-3-enyl]phenyl] 2,2-dimethylpropanoate?
The InChIKey is WERQFGDCSZSBGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O3/c1-6-7-20(16-8-12-18(24-5)13-9-16)17-10-14-19(15-11-17)25-21(23)22(2,3)4/h6,8-15,20H,1,7H2,2-5H3.
What are the key properties of [4-[1-(4-methoxyphenyl)but-3-enyl]phenyl] 2,2-dimethylpropanoate?
[4-[1-(4-methoxyphenyl)but-3-enyl]phenyl] 2,2-dimethylpropanoate has a molecular weight of 338.45 g/mol, XLogP of 5.35, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(4-methoxyphenyl)but-3-enyl]phenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 12965724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).