1-O-[2-[4-[2-[4-[[2-methoxycarbonyl-4-[2-[4-(2-prop-2-enoyloxyethyl)phenyl]ethynyl]phenoxy]methyl]phenyl]ethynyl]phenyl]ethyl] 4-O-(2-prop-2-enoyloxyethyl) butanedioate

C47H42O11 — CID 155460555

IUPAC1-O-[2-[4-[2-[4-[[2-methoxycarbonyl-4-[2-[4-(2-prop-2-enoyloxyethyl)phenyl]ethynyl]phenoxy]methyl]phenyl]ethynyl]phenyl]ethyl] 4-O-(2-prop-2-enoyloxyethyl) butanedioate
SMILESC=CC(=O)OCCOC(=O)CCC(=O)OCCc1ccc(C#Cc2ccc(COc3ccc(C#Cc4ccc(CCOC(=O)C=C)cc4)cc3C(=O)OC)cc2)cc1
InChIInChI=1S/C47H42O11/c1-4-43(48)54-28-26-37-14-10-35(11-15-37)16-19-39-22-23-42(41(32-39)47(52)53-3)58-33-40-20-17-36(18-21-40)7-6-34-8-12-38(13-9-34)27-29-55-45(50)24-25-46(51)57-31-30-56-44(49)5-2/h4-5,8-15,17-18,20-23,32H,1-2,24-31,33H2,3H3
InChIKeyMCTJMQCDRRMKNA-UHFFFAOYSA-N
MW782.84 g/mol
LogP6.26
Rot. Bonds18

About 1-O-[2-[4-[2-[4-[[2-methoxycarbonyl-4-[2-[4-(2-prop-2-enoyloxyethyl)phenyl]ethynyl]phenoxy]methyl]phenyl]ethynyl]phenyl]ethyl] 4-O-(2-prop-2-enoyloxyethyl) butanedioate

1-O-[2-[4-[2-[4-[[2-methoxycarbonyl-4-[2-[4-(2-prop-2-enoyloxyethyl)phenyl]ethynyl]phenoxy]methyl]phenyl]ethynyl]phenyl]ethyl] 4-O-(2-prop-2-enoyloxyethyl) butanedioate (PubChem CID 155460555) has the molecular formula C47H42O11 and a molecular weight of 782.84 g/mol. Its IUPAC name is 1-O-[2-[4-[2-[4-[[2-methoxycarbonyl-4-[2-[4-(2-prop-2-enoyloxyethyl)phenyl]ethynyl]phenoxy]methyl]phenyl]ethynyl]phenyl]ethyl] 4-O-(2-prop-2-enoyloxyethyl) butanedioate.

Molecular Properties

Compound Name1-O-[2-[4-[2-[4-[[2-methoxycarbonyl-4-[2-[4-(2-prop-2-enoyloxyethyl)phenyl]ethynyl]phenoxy]methyl]phenyl]ethynyl]phenyl]ethyl] 4-O-(2-prop-2-enoyloxyethyl) butanedioate
PubChem CID155460555
Molecular FormulaC47H42O11
Molecular Weight782.84 g/mol
Exact Mass782.27
IUPAC Name1-O-[2-[4-[2-[4-[[2-methoxycarbonyl-4-[2-[4-(2-prop-2-enoyloxyethyl)phenyl]ethynyl]phenoxy]methyl]phenyl]ethynyl]phenyl]ethyl] 4-O-(2-prop-2-enoyloxyethyl) butanedioate
SMILESC=CC(=O)OCCOC(=O)CCC(=O)OCCc1ccc(C#Cc2ccc(COc3ccc(C#Cc4ccc(CCOC(=O)C=C)cc4)cc3C(=O)OC)cc2)cc1
InChIInChI=1S/C47H42O11/c1-4-43(48)54-28-26-37-14-10-35(11-15-37)16-19-39-22-23-42(41(32-39)47(52)53-3)58-33-40-20-17-36(18-21-40)7-6-34-8-12-38(13-9-34)27-29-55-45(50)24-25-46(51)57-31-30-56-44(49)5-2/h4-5,8-15,17-18,20-23,32H,1-2,24-31,33H2,3H3
InChIKeyMCTJMQCDRRMKNA-UHFFFAOYSA-N
XLogP6.26
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500782.84
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-O-[2-[4-[2-[4-[[2-methoxycarbonyl-4-[2-[4-(2-prop-2-enoyloxyethyl)phenyl]ethynyl]phenoxy]methyl]phenyl]ethynyl]phenyl]ethyl] 4-O-(2-prop-2-enoyloxyethyl) butanedioate with MolForge

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Related Compounds

methyl 2-[6-[2-methoxycarbonyl-4-[2-[6-(11-prop-2-enoyloxyundecoxy)naphthalen-2-yl]ethynyl]phenoxy]hexoxy]-5-[2-[6-(11-prop-2-enoyloxyundecoxy)naphthalen-2-yl]ethynyl]benzoate
CID 167443041
4-O-[2-methoxycarbonyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 1-O-[4-[2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate;4-O-[3-methoxycarbonyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 1-O-[4-[2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate
CID 159646511
methyl 2,5-bis[3-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]propanoyloxy]benzoate
CID 134472267
4-[4-[2-[4-[[4-[2-[4-(4-prop-2-enoyloxybutylsulfanyl)phenyl]ethynyl]-2-sulfanylphenoxy]methyl]phenyl]ethynyl]phenyl]sulfanylbutyl prop-2-enoate
CID 167346167
2-[4-[2-[4-[[2-methyl-4-[4-[2-[4-(2-prop-2-enoyloxyethylsulfanyl)phenyl]ethynyl]phenyl]phenoxy]methyl]phenyl]ethynyl]phenyl]sulfanylethyl prop-2-enoate
CID 171608119
4-[4-[4-[2-[4-[[2-methyl-4-[2-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]sulfanylphenyl]ethynyl]phenoxy]methyl]phenyl]ethynyl]phenyl]sulfanylcarbonylphenoxy]butyl prop-2-enoate
CID 167346166
4-[4-[2-[3-methyl-4-[[4-[2-[6-(4-prop-2-enoyloxybutylsulfanyl)naphthalen-2-yl]ethynyl]phenyl]methoxy]phenyl]ethynyl]phenyl]sulfanylbutyl prop-2-enoate
CID 167346090
[4-(2-phenylethynyl)phenyl]methyl 2,5-bis[[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy]benzoate
CID 175183383
methyl 5-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoate
CID 21353450
methyl 5-(4-ethylbenzoyl)oxy-2-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate
CID 154605424
2-[4-[2-[3-methyl-4-[2-[6-(2-prop-2-enoyloxyethyl)-3-pyridinyl]ethynyl]phenyl]ethynyl]phenyl]ethyl prop-2-enoate
CID 58721274
[4-(7-ethenoxy-7-oxoheptoxy)phenyl] 4-[2-[4-fluoro-3-[[4-[4-(8-prop-2-enoyloxyoctoxy)benzoyl]oxyphenyl]methoxy]phenyl]ethynyl]benzoate
CID 59147879

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-[4-[2-[4-[[2-methoxycarbonyl-4-[2-[4-(2-prop-2-enoyloxyethyl)phenyl]ethynyl]phenoxy]methyl]phenyl]ethynyl]phenyl]ethyl] 4-O-(2-prop-2-enoyloxyethyl) butanedioate?
The IUPAC name of 1-O-[2-[4-[2-[4-[[2-methoxycarbonyl-4-[2-[4-(2-prop-2-enoyloxyethyl)phenyl]ethynyl]phenoxy]methyl]phenyl]ethynyl]phenyl]ethyl] 4-O-(2-prop-2-enoyloxyethyl) butanedioate (CID 155460555) is 1-O-[2-[4-[2-[4-[[2-methoxycarbonyl-4-[2-[4-(2-prop-2-enoyloxyethyl)phenyl]ethynyl]phenoxy]methyl]phenyl]ethynyl]phenyl]ethyl] 4-O-(2-prop-2-enoyloxyethyl) butanedioate.
What is the SMILES notation for 1-O-[2-[4-[2-[4-[[2-methoxycarbonyl-4-[2-[4-(2-prop-2-enoyloxyethyl)phenyl]ethynyl]phenoxy]methyl]phenyl]ethynyl]phenyl]ethyl] 4-O-(2-prop-2-enoyloxyethyl) butanedioate?
The canonical SMILES for 1-O-[2-[4-[2-[4-[[2-methoxycarbonyl-4-[2-[4-(2-prop-2-enoyloxyethyl)phenyl]ethynyl]phenoxy]methyl]phenyl]ethynyl]phenyl]ethyl] 4-O-(2-prop-2-enoyloxyethyl) butanedioate is C=CC(=O)OCCOC(=O)CCC(=O)OCCc1ccc(C#Cc2ccc(COc3ccc(C#Cc4ccc(CCOC(=O)C=C)cc4)cc3C(=O)OC)cc2)cc1.
What is the InChIKey of 1-O-[2-[4-[2-[4-[[2-methoxycarbonyl-4-[2-[4-(2-prop-2-enoyloxyethyl)phenyl]ethynyl]phenoxy]methyl]phenyl]ethynyl]phenyl]ethyl] 4-O-(2-prop-2-enoyloxyethyl) butanedioate?
The InChIKey is MCTJMQCDRRMKNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H42O11/c1-4-43(48)54-28-26-37-14-10-35(11-15-37)16-19-39-22-23-42(41(32-39)47(52)53-3)58-33-40-20-17-36(18-21-40)7-6-34-8-12-38(13-9-34)27-29-55-45(50)24-25-46(51)57-31-30-56-44(49)5-2/h4-5,8-15,17-18,20-23,32H,1-2,24-31,33H2,3H3.
What are the key properties of 1-O-[2-[4-[2-[4-[[2-methoxycarbonyl-4-[2-[4-(2-prop-2-enoyloxyethyl)phenyl]ethynyl]phenoxy]methyl]phenyl]ethynyl]phenyl]ethyl] 4-O-(2-prop-2-enoyloxyethyl) butanedioate?
1-O-[2-[4-[2-[4-[[2-methoxycarbonyl-4-[2-[4-(2-prop-2-enoyloxyethyl)phenyl]ethynyl]phenoxy]methyl]phenyl]ethynyl]phenyl]ethyl] 4-O-(2-prop-2-enoyloxyethyl) butanedioate has a molecular weight of 782.84 g/mol, XLogP of 6.26, 18 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-[4-[2-[4-[[2-methoxycarbonyl-4-[2-[4-(2-prop-2-enoyloxyethyl)phenyl]ethynyl]phenoxy]methyl]phenyl]ethynyl]phenyl]ethyl] 4-O-(2-prop-2-enoyloxyethyl) butanedioate is sourced from PubChem (CID 155460555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).