methyl 4-[(E)-2-[4,5-bis[(E)-2-(4-acetylphenyl)ethenyl]-2-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]phenyl]ethenyl]benzoate

C46H38O6 — CID 135273845

IUPACmethyl 4-[(E)-2-[4,5-bis[(E)-2-(4-acetylphenyl)ethenyl]-2-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]phenyl]ethenyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/c2cc(/C=C/c3ccc(C(C)=O)cc3)c(/C=C/c3ccc(C(C)=O)cc3)cc2/C=C/c2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C46H38O6/c1-31(47)37-17-5-33(6-18-37)13-25-41-29-43(27-15-35-9-21-39(22-10-35)45(49)51-3)44(28-16-36-11-23-40(24-12-36)46(50)52-4)30-42(41)26-14-34-7-19-38(20-8-34)32(2)48/h5-30H,1-4H3/b25-13+,26-14+,27-15+,28-16+
InChIKeyYKFDCOZIJJTOOF-BRJCPHQQSA-N
MW686.80 g/mol
LogP10.35
Rot. Bonds12

About methyl 4-[(E)-2-[4,5-bis[(E)-2-(4-acetylphenyl)ethenyl]-2-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]phenyl]ethenyl]benzoate

methyl 4-[(E)-2-[4,5-bis[(E)-2-(4-acetylphenyl)ethenyl]-2-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]phenyl]ethenyl]benzoate (PubChem CID 135273845) has the molecular formula C46H38O6 and a molecular weight of 686.80 g/mol. Its IUPAC name is methyl 4-[(E)-2-[4,5-bis[(E)-2-(4-acetylphenyl)ethenyl]-2-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]phenyl]ethenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-2-[4,5-bis[(E)-2-(4-acetylphenyl)ethenyl]-2-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]phenyl]ethenyl]benzoate
PubChem CID135273845
Molecular FormulaC46H38O6
Molecular Weight686.80 g/mol
Exact Mass686.27
IUPAC Namemethyl 4-[(E)-2-[4,5-bis[(E)-2-(4-acetylphenyl)ethenyl]-2-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]phenyl]ethenyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/c2cc(/C=C/c3ccc(C(C)=O)cc3)c(/C=C/c3ccc(C(C)=O)cc3)cc2/C=C/c2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C46H38O6/c1-31(47)37-17-5-33(6-18-37)13-25-41-29-43(27-15-35-9-21-39(22-10-35)45(49)51-3)44(28-16-36-11-23-40(24-12-36)46(50)52-4)30-42(41)26-14-34-7-19-38(20-8-34)32(2)48/h5-30H,1-4H3/b25-13+,26-14+,27-15+,28-16+
InChIKeyYKFDCOZIJJTOOF-BRJCPHQQSA-N
XLogP10.35
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.80
LogP ≤ 510.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[(E)-2-[4,5-bis[(E)-2-(4-acetylphenyl)ethenyl]-2-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]phenyl]ethenyl]benzoate 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

methyl 4-[2-[4-[2-(3,4-dihydroxyphenyl)ethenyl]phenyl]ethenyl]benzoate
CID 68977211
4-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]benzoic acid
CID 59310556
methyl 4-[(E)-2-(2,5-dihydroxyphenyl)ethenyl]benzoate
CID 5468975
methyl 4-[2-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]benzoate
CID 77432563
methyl 4-[(E)-3-(3-acetylphenoxy)-3-oxoprop-1-enyl]benzoate
CID 8840169
methyl 4-[(Z)-2-(3-trimethylsilylphenyl)ethenyl]benzoate
CID 124635200
methyl 4-but-1-enylbenzoate
CID 69135322
methyl 4-[(E)-3-amino-3-oxoprop-1-enyl]benzoate
CID 82040602
methyl 4-[(Z)-3-methylbut-1-enyl]benzoate
CID 11321666
methyl 4-[(E)-4-methoxy-3-oxobut-1-enyl]benzoate
CID 134965384
methyl 4-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]benzoate
CID 66707351
methyl 4-[4-[4-(4-acetylphenyl)benzoyl]oxycarbonylphenyl]benzoate
CID 171057424

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-2-[4,5-bis[(E)-2-(4-acetylphenyl)ethenyl]-2-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]phenyl]ethenyl]benzoate?
The IUPAC name of methyl 4-[(E)-2-[4,5-bis[(E)-2-(4-acetylphenyl)ethenyl]-2-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]phenyl]ethenyl]benzoate (CID 135273845) is methyl 4-[(E)-2-[4,5-bis[(E)-2-(4-acetylphenyl)ethenyl]-2-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]phenyl]ethenyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-2-[4,5-bis[(E)-2-(4-acetylphenyl)ethenyl]-2-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]phenyl]ethenyl]benzoate?
The canonical SMILES for methyl 4-[(E)-2-[4,5-bis[(E)-2-(4-acetylphenyl)ethenyl]-2-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]phenyl]ethenyl]benzoate is COC(=O)c1ccc(/C=C/c2cc(/C=C/c3ccc(C(C)=O)cc3)c(/C=C/c3ccc(C(C)=O)cc3)cc2/C=C/c2ccc(C(=O)OC)cc2)cc1.
What is the InChIKey of methyl 4-[(E)-2-[4,5-bis[(E)-2-(4-acetylphenyl)ethenyl]-2-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]phenyl]ethenyl]benzoate?
The InChIKey is YKFDCOZIJJTOOF-BRJCPHQQSA-N. The full InChI is InChI=1S/C46H38O6/c1-31(47)37-17-5-33(6-18-37)13-25-41-29-43(27-15-35-9-21-39(22-10-35)45(49)51-3)44(28-16-36-11-23-40(24-12-36)46(50)52-4)30-42(41)26-14-34-7-19-38(20-8-34)32(2)48/h5-30H,1-4H3/b25-13+,26-14+,27-15+,28-16+.
What are the key properties of methyl 4-[(E)-2-[4,5-bis[(E)-2-(4-acetylphenyl)ethenyl]-2-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]phenyl]ethenyl]benzoate?
methyl 4-[(E)-2-[4,5-bis[(E)-2-(4-acetylphenyl)ethenyl]-2-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]phenyl]ethenyl]benzoate has a molecular weight of 686.80 g/mol, XLogP of 10.35, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-2-[4,5-bis[(E)-2-(4-acetylphenyl)ethenyl]-2-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]phenyl]ethenyl]benzoate is sourced from PubChem (CID 135273845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).