[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

C60H66O9 — CID 157454824

IUPAC[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
SMILESCC/C(=C(/c1ccc(OCC(OC)OC)cc1)c1ccc(OC(=O)C(C)(C)C)cc1)c1ccccc1.CC/C(=C(/c1ccc(OCC=O)cc1)c1ccc(OC(=O)C(C)(C)C)cc1)c1ccccc1
InChIInChI=1S/C31H36O5.C29H30O4/c1-7-27(22-11-9-8-10-12-22)29(23-13-17-25(18-14-23)35-21-28(33-5)34-6)24-15-19-26(20-16-24)36-30(32)31(2,3)4;1-5-26(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/h8-20,28H,7,21H2,1-6H3;6-19H,5,20H2,1-4H3/b29-27+;27-26+
InChIKeyBTFREFPWRLMFKU-HTWRWKIDSA-N
MW931.18 g/mol
LogP13.59
Rot. Bonds18

About [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

[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 (PubChem CID 157454824) has the molecular formula C60H66O9 and a molecular weight of 931.18 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID157454824
Molecular FormulaC60H66O9
Molecular Weight931.18 g/mol
Exact Mass930.47
IUPAC Name[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
SMILESCC/C(=C(/c1ccc(OCC(OC)OC)cc1)c1ccc(OC(=O)C(C)(C)C)cc1)c1ccccc1.CC/C(=C(/c1ccc(OCC=O)cc1)c1ccc(OC(=O)C(C)(C)C)cc1)c1ccccc1
InChIInChI=1S/C31H36O5.C29H30O4/c1-7-27(22-11-9-8-10-12-22)29(23-13-17-25(18-14-23)35-21-28(33-5)34-6)24-15-19-26(20-16-24)36-30(32)31(2,3)4;1-5-26(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/h8-20,28H,7,21H2,1-6H3;6-19H,5,20H2,1-4H3/b29-27+;27-26+
InChIKeyBTFREFPWRLMFKU-HTWRWKIDSA-N
XLogP13.59
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500931.18
LogP ≤ 513.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[1-[4-(2-oxoethoxy)phenyl]-2-phenylbut-1-enyl]phenyl] 2,2-dimethylpropanoate
CID 123914340
[4-[4-chloro-1-[4-(2-oxoethoxy)phenyl]-2-phenylbut-1-enyl]phenyl] 2,2-dimethylpropanoate
CID 123937919
4-[(Z)-1-[4-(2,2-dimethoxyethoxy)phenyl]-2-phenylbut-1-enyl]phenol;ethane
CID 143870397
4-[2-[4-[(E)-1-[4-(2,2-dimethylpropanoyloxy)phenyl]-2-phenylbut-1-enyl]phenoxy]ethyl]piperazine-1-carboxylic acid
CID 146566746
[4-[1-[4-[3-(diethylamino)-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenoxy]methyl 2,2-dimethylpropanoate
CID 67847016
[4-[(E)-1-[4-[2-hydroxy-3-(propylamino)propoxy]phenyl]-2-phenylbut-1-enyl]phenyl] acetate
CID 67846828
[4-[(Z)-1-(4-formylphenyl)-2-phenylbut-1-enyl]phenyl] propanoate
CID 86760739
1-(methoxymethoxy)-4-[1-[4-(methoxymethoxy)phenyl]-2-phenylbut-1-enyl]benzene
CID 138319933
N-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]formamide
CID 176680471
2-(4-benzoylphenoxy)acetaldehyde
CID 62028951
1-(2,2-diethoxyethoxy)-4-[(Z)-1-[4-[(4-methoxyphenyl)methoxy]phenyl]-2-phenylbut-1-enyl]benzene;4-[(E)-1-[4-[(4-methoxyphenyl)methoxy]phenyl]-2-phenylbut-1-enyl]phenol
CID 158268818
1-ethoxy-4-[1-(4-methoxyphenyl)-1-phenylbut-1-en-2-yl]benzene
CID 173277098

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC/C(=C(/c1ccc(OCC(OC)OC)cc1)c1ccc(OC(=O)C(C)(C)C)cc1)c1ccccc1.CC/C(=C(/c1ccc(OCC=O)cc1)c1ccc(OC(=O)C(C)(C)C)cc1)c1ccccc1.
What is the InChIKey of [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?
The InChIKey is BTFREFPWRLMFKU-HTWRWKIDSA-N. The full InChI is InChI=1S/C31H36O5.C29H30O4/c1-7-27(22-11-9-8-10-12-22)29(23-13-17-25(18-14-23)35-21-28(33-5)34-6)24-15-19-26(20-16-24)36-30(32)31(2,3)4;1-5-26(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/h8-20,28H,7,21H2,1-6H3;6-19H,5,20H2,1-4H3/b29-27+;27-26+.
What are the key properties of [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?
[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 has a molecular weight of 931.18 g/mol, XLogP of 13.59, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 157454824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).