[4-[1-[4-(2-oxoethoxy)phenyl]-2-phenylbut-1-enyl]phenyl] 2,2-dimethylpropanoate

C29H30O4 — CID 123914340

IUPAC[4-[1-[4-(2-oxoethoxy)phenyl]-2-phenylbut-1-enyl]phenyl] 2,2-dimethylpropanoate
SMILESCCC(=C(c1ccc(OCC=O)cc1)c1ccc(OC(=O)C(C)(C)C)cc1)c1ccccc1
InChIInChI=1S/C29H30O4/c1-5-26(21-9-7-6-8-10-21)27(22-11-15-24(16-12-22)32-20-19-30)23-13-17-25(18-14-23)33-28(31)29(2,3)4/h6-19H,5,20H2,1-4H3
InChIKeyQRBKSOKYUHCJJZ-UHFFFAOYSA-N
MW442.56 g/mol
LogP6.58
Rot. Bonds8

About [4-[1-[4-(2-oxoethoxy)phenyl]-2-phenylbut-1-enyl]phenyl] 2,2-dimethylpropanoate

[4-[1-[4-(2-oxoethoxy)phenyl]-2-phenylbut-1-enyl]phenyl] 2,2-dimethylpropanoate (PubChem CID 123914340) has the molecular formula C29H30O4 and a molecular weight of 442.56 g/mol. Its IUPAC name is [4-[1-[4-(2-oxoethoxy)phenyl]-2-phenylbut-1-enyl]phenyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[1-[4-(2-oxoethoxy)phenyl]-2-phenylbut-1-enyl]phenyl] 2,2-dimethylpropanoate
PubChem CID123914340
Molecular FormulaC29H30O4
Molecular Weight442.56 g/mol
Exact Mass442.21
IUPAC Name[4-[1-[4-(2-oxoethoxy)phenyl]-2-phenylbut-1-enyl]phenyl] 2,2-dimethylpropanoate
SMILESCCC(=C(c1ccc(OCC=O)cc1)c1ccc(OC(=O)C(C)(C)C)cc1)c1ccccc1
InChIInChI=1S/C29H30O4/c1-5-26(21-9-7-6-8-10-21)27(22-11-15-24(16-12-22)32-20-19-30)23-13-17-25(18-14-23)33-28(31)29(2,3)4/h6-19H,5,20H2,1-4H3
InChIKeyQRBKSOKYUHCJJZ-UHFFFAOYSA-N
XLogP6.58
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.56
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[(E)-1-[4-(2,2-dimethoxyethoxy)phenyl]-2-phenylbut-1-enyl]phenyl] 2,2-dimethylpropanoate;[4-[(E)-1-[4-(2-oxoethoxy)phenyl]-2-phenylbut-1-enyl]phenyl] 2,2-dimethylpropanoate
CID 157454824
[4-[4-chloro-1-[4-(2-oxoethoxy)phenyl]-2-phenylbut-1-enyl]phenyl] 2,2-dimethylpropanoate
CID 123937919
4-[2-[4-[(E)-1-[4-(2,2-dimethylpropanoyloxy)phenyl]-2-phenylbut-1-enyl]phenoxy]ethyl]piperazine-1-carboxylic acid
CID 146566746
[4-[(Z)-1-(4-formylphenyl)-2-phenylbut-1-enyl]phenyl] propanoate
CID 86760739
2-(4-benzoylphenoxy)acetaldehyde
CID 62028951
1-butoxy-4-[(Z)-1,2-diphenylbut-1-enyl]benzene
CID 149186227
2-[4-[1,1-bis(4-hydroxyphenyl)but-1-en-2-yl]phenoxy]acetic acid
CID 10620416
1-(methoxymethoxy)-4-[1-[4-(methoxymethoxy)phenyl]-2-phenylbut-1-enyl]benzene
CID 138319933
N-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-N-methylformamide
CID 57485486
[4-[1-[4-[3-(diethylamino)-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenoxy]methyl 2,2-dimethylpropanoate
CID 67847016
N-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]formamide
CID 176680471
[4-[(E)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl] acetate
CID 6263876

Frequently Asked Questions

What is the IUPAC name of [4-[1-[4-(2-oxoethoxy)phenyl]-2-phenylbut-1-enyl]phenyl] 2,2-dimethylpropanoate?
The IUPAC name of [4-[1-[4-(2-oxoethoxy)phenyl]-2-phenylbut-1-enyl]phenyl] 2,2-dimethylpropanoate (CID 123914340) is [4-[1-[4-(2-oxoethoxy)phenyl]-2-phenylbut-1-enyl]phenyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[1-[4-(2-oxoethoxy)phenyl]-2-phenylbut-1-enyl]phenyl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-[1-[4-(2-oxoethoxy)phenyl]-2-phenylbut-1-enyl]phenyl] 2,2-dimethylpropanoate is CCC(=C(c1ccc(OCC=O)cc1)c1ccc(OC(=O)C(C)(C)C)cc1)c1ccccc1.
What is the InChIKey of [4-[1-[4-(2-oxoethoxy)phenyl]-2-phenylbut-1-enyl]phenyl] 2,2-dimethylpropanoate?
The InChIKey is QRBKSOKYUHCJJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30O4/c1-5-26(21-9-7-6-8-10-21)27(22-11-15-24(16-12-22)32-20-19-30)23-13-17-25(18-14-23)33-28(31)29(2,3)4/h6-19H,5,20H2,1-4H3.
What are the key properties of [4-[1-[4-(2-oxoethoxy)phenyl]-2-phenylbut-1-enyl]phenyl] 2,2-dimethylpropanoate?
[4-[1-[4-(2-oxoethoxy)phenyl]-2-phenylbut-1-enyl]phenyl] 2,2-dimethylpropanoate has a molecular weight of 442.56 g/mol, XLogP of 6.58, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[4-(2-oxoethoxy)phenyl]-2-phenylbut-1-enyl]phenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 123914340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).