methyl 2-[2-[3-[(E)-2-[4-[(E)-2-[2,5-bis[2-(2-methoxycarbonylphenyl)ethynyl]phenyl]ethenyl]phenyl]ethenyl]-4-[2-(2-methoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate

C62H42O8 — CID 102264096

IUPACmethyl 2-[2-[3-[(E)-2-[4-[(E)-2-[2,5-bis[2-(2-methoxycarbonylphenyl)ethynyl]phenyl]ethenyl]phenyl]ethenyl]-4-[2-(2-methoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate
SMILESCOC(=O)c1ccccc1C#Cc1ccc(C#Cc2ccccc2C(=O)OC)c(/C=C/c2ccc(/C=C/c3cc(C#Cc4ccccc4C(=O)OC)ccc3C#Cc3ccccc3C(=O)OC)cc2)c1
InChIInChI=1S/C62H42O8/c1-67-59(63)55-17-9-5-13-49(55)33-29-45-27-31-47(37-39-51-15-7-11-19-57(51)61(65)69-3)53(41-45)35-25-43-21-23-44(24-22-43)26-36-54-42-46(30-34-50-14-6-10-18-56(50)60(64)68-2)28-32-48(54)38-40-52-16-8-12-20-58(52)62(66)70-4/h5-28,31-32,35-36,41-42H,1-4H3/b35-25+,36-26+
InChIKeyWMPRXDYUZQQXRH-DKKRNIPZSA-N
MW915.01 g/mol
LogP10.77
Rot. Bonds8

About methyl 2-[2-[3-[(E)-2-[4-[(E)-2-[2,5-bis[2-(2-methoxycarbonylphenyl)ethynyl]phenyl]ethenyl]phenyl]ethenyl]-4-[2-(2-methoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate

methyl 2-[2-[3-[(E)-2-[4-[(E)-2-[2,5-bis[2-(2-methoxycarbonylphenyl)ethynyl]phenyl]ethenyl]phenyl]ethenyl]-4-[2-(2-methoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate (PubChem CID 102264096) has the molecular formula C62H42O8 and a molecular weight of 915.01 g/mol. Its IUPAC name is methyl 2-[2-[3-[(E)-2-[4-[(E)-2-[2,5-bis[2-(2-methoxycarbonylphenyl)ethynyl]phenyl]ethenyl]phenyl]ethenyl]-4-[2-(2-methoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[2-[3-[(E)-2-[4-[(E)-2-[2,5-bis[2-(2-methoxycarbonylphenyl)ethynyl]phenyl]ethenyl]phenyl]ethenyl]-4-[2-(2-methoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate
PubChem CID102264096
Molecular FormulaC62H42O8
Molecular Weight915.01 g/mol
Exact Mass914.29
IUPAC Namemethyl 2-[2-[3-[(E)-2-[4-[(E)-2-[2,5-bis[2-(2-methoxycarbonylphenyl)ethynyl]phenyl]ethenyl]phenyl]ethenyl]-4-[2-(2-methoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate
SMILESCOC(=O)c1ccccc1C#Cc1ccc(C#Cc2ccccc2C(=O)OC)c(/C=C/c2ccc(/C=C/c3cc(C#Cc4ccccc4C(=O)OC)ccc3C#Cc3ccccc3C(=O)OC)cc2)c1
InChIInChI=1S/C62H42O8/c1-67-59(63)55-17-9-5-13-49(55)33-29-45-27-31-47(37-39-51-15-7-11-19-57(51)61(65)69-3)53(41-45)35-25-43-21-23-44(24-22-43)26-36-54-42-46(30-34-50-14-6-10-18-56(50)60(64)68-2)28-32-48(54)38-40-52-16-8-12-20-58(52)62(66)70-4/h5-28,31-32,35-36,41-42H,1-4H3/b35-25+,36-26+
InChIKeyWMPRXDYUZQQXRH-DKKRNIPZSA-N
XLogP10.77
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500915.01
LogP ≤ 510.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl 2-[2-[3-[(E)-2-[4-[(E)-2-[2,5-bis[2-(2-methoxycarbonylphenyl)ethynyl]phenyl]ethenyl]phenyl]ethenyl]-4-[2-(2-methoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate with MolForge

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Related Compounds

methyl 2-methoxy-5-[(E)-2-phenylethenyl]benzoate
CID 155479645
methyl 2-amino-5-(2-phenylethenyl)benzoate
CID 70119663
methyl 2-bromo-3-[2-(4-formylphenyl)ethynyl]benzoate
CID 122688483
methyl 2-[(E)-2-(4-nitrophenyl)ethenyl]benzoate
CID 6300586
methyl 2-hydroxy-4-(2-phenylethynyl)benzoate
CID 90333703
4-[2-[3-[(E)-2-[4-[(E)-2-[2,5-bis[2-[4-(dimethylamino)phenyl]ethynyl]phenyl]ethenyl]phenyl]ethenyl]-4-[2-[4-(dimethylamino)phenyl]ethynyl]phenyl]ethynyl]-N,N-dimethylaniline
CID 102264095
dimethyl 2-phenyl-5-[(E)-2-phenylethenyl]benzene-1,4-dicarboxylate
CID 134959139
methyl 4-[2-[4,5-dimethoxy-2-(2-phenylethynyl)phenyl]ethynyl]-2-methoxybenzoate
CID 170459702
tert-butyl 2-(2-phenylethynyl)benzoate
CID 11334935
methyl 2-nitro-5-[(E)-2-phenylethenyl]benzoate
CID 5383028
1-[2-[2-(4-methoxy-3-methylphenyl)ethynyl]phenyl]ethanone
CID 175203459
methyl 2-[(E)-3-phenylprop-2-enoyl]benzoate
CID 10333131

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[3-[(E)-2-[4-[(E)-2-[2,5-bis[2-(2-methoxycarbonylphenyl)ethynyl]phenyl]ethenyl]phenyl]ethenyl]-4-[2-(2-methoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate?
The IUPAC name of methyl 2-[2-[3-[(E)-2-[4-[(E)-2-[2,5-bis[2-(2-methoxycarbonylphenyl)ethynyl]phenyl]ethenyl]phenyl]ethenyl]-4-[2-(2-methoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate (CID 102264096) is methyl 2-[2-[3-[(E)-2-[4-[(E)-2-[2,5-bis[2-(2-methoxycarbonylphenyl)ethynyl]phenyl]ethenyl]phenyl]ethenyl]-4-[2-(2-methoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate.
What is the SMILES notation for methyl 2-[2-[3-[(E)-2-[4-[(E)-2-[2,5-bis[2-(2-methoxycarbonylphenyl)ethynyl]phenyl]ethenyl]phenyl]ethenyl]-4-[2-(2-methoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate?
The canonical SMILES for methyl 2-[2-[3-[(E)-2-[4-[(E)-2-[2,5-bis[2-(2-methoxycarbonylphenyl)ethynyl]phenyl]ethenyl]phenyl]ethenyl]-4-[2-(2-methoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate is COC(=O)c1ccccc1C#Cc1ccc(C#Cc2ccccc2C(=O)OC)c(/C=C/c2ccc(/C=C/c3cc(C#Cc4ccccc4C(=O)OC)ccc3C#Cc3ccccc3C(=O)OC)cc2)c1.
What is the InChIKey of methyl 2-[2-[3-[(E)-2-[4-[(E)-2-[2,5-bis[2-(2-methoxycarbonylphenyl)ethynyl]phenyl]ethenyl]phenyl]ethenyl]-4-[2-(2-methoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate?
The InChIKey is WMPRXDYUZQQXRH-DKKRNIPZSA-N. The full InChI is InChI=1S/C62H42O8/c1-67-59(63)55-17-9-5-13-49(55)33-29-45-27-31-47(37-39-51-15-7-11-19-57(51)61(65)69-3)53(41-45)35-25-43-21-23-44(24-22-43)26-36-54-42-46(30-34-50-14-6-10-18-56(50)60(64)68-2)28-32-48(54)38-40-52-16-8-12-20-58(52)62(66)70-4/h5-28,31-32,35-36,41-42H,1-4H3/b35-25+,36-26+.
What are the key properties of methyl 2-[2-[3-[(E)-2-[4-[(E)-2-[2,5-bis[2-(2-methoxycarbonylphenyl)ethynyl]phenyl]ethenyl]phenyl]ethenyl]-4-[2-(2-methoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate?
methyl 2-[2-[3-[(E)-2-[4-[(E)-2-[2,5-bis[2-(2-methoxycarbonylphenyl)ethynyl]phenyl]ethenyl]phenyl]ethenyl]-4-[2-(2-methoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate has a molecular weight of 915.01 g/mol, XLogP of 10.77, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[3-[(E)-2-[4-[(E)-2-[2,5-bis[2-(2-methoxycarbonylphenyl)ethynyl]phenyl]ethenyl]phenyl]ethenyl]-4-[2-(2-methoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate is sourced from PubChem (CID 102264096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).