[1-phenylsulfanyl-3-[4-[9-[4-[3-phenylsulfanyl-2-(4-prop-2-enoyloxybutanoyloxy)propoxy]phenyl]fluoren-9-yl]phenoxy]propan-2-yl] 4-prop-2-enoyloxybutanoate

C57H54O10S2 — CID 159166043

IUPAC[1-phenylsulfanyl-3-[4-[9-[4-[3-phenylsulfanyl-2-(4-prop-2-enoyloxybutanoyloxy)propoxy]phenyl]fluoren-9-yl]phenoxy]propan-2-yl] 4-prop-2-enoyloxybutanoate
SMILESC=CC(=O)OCCCC(=O)OC(COc1ccc(C2(c3ccc(OCC(CSc4ccccc4)OC(=O)CCCOC(=O)C=C)cc3)c3ccccc3-c3ccccc32)cc1)CSc1ccccc1
InChIInChI=1S/C57H54O10S2/c1-3-53(58)62-35-15-25-55(60)66-45(39-68-47-17-7-5-8-18-47)37-64-43-31-27-41(28-32-43)57(51-23-13-11-21-49(51)50-22-12-14-24-52(50)57)42-29-33-44(34-30-42)65-38-46(40-69-48-19-9-6-10-20-48)67-56(61)26-16-36-63-54(59)4-2/h3-14,17-24,27-34,45-46H,1-2,15-16,25-26,35-40H2
InChIKeyKLBVERIEIJTDNX-UHFFFAOYSA-N
MW963.18 g/mol
LogP11.23
Rot. Bonds26

About [1-phenylsulfanyl-3-[4-[9-[4-[3-phenylsulfanyl-2-(4-prop-2-enoyloxybutanoyloxy)propoxy]phenyl]fluoren-9-yl]phenoxy]propan-2-yl] 4-prop-2-enoyloxybutanoate

[1-phenylsulfanyl-3-[4-[9-[4-[3-phenylsulfanyl-2-(4-prop-2-enoyloxybutanoyloxy)propoxy]phenyl]fluoren-9-yl]phenoxy]propan-2-yl] 4-prop-2-enoyloxybutanoate (PubChem CID 159166043) has the molecular formula C57H54O10S2 and a molecular weight of 963.18 g/mol. Its IUPAC name is [1-phenylsulfanyl-3-[4-[9-[4-[3-phenylsulfanyl-2-(4-prop-2-enoyloxybutanoyloxy)propoxy]phenyl]fluoren-9-yl]phenoxy]propan-2-yl] 4-prop-2-enoyloxybutanoate.

Molecular Properties

Compound Name[1-phenylsulfanyl-3-[4-[9-[4-[3-phenylsulfanyl-2-(4-prop-2-enoyloxybutanoyloxy)propoxy]phenyl]fluoren-9-yl]phenoxy]propan-2-yl] 4-prop-2-enoyloxybutanoate
PubChem CID159166043
Molecular FormulaC57H54O10S2
Molecular Weight963.18 g/mol
Exact Mass962.32
IUPAC Name[1-phenylsulfanyl-3-[4-[9-[4-[3-phenylsulfanyl-2-(4-prop-2-enoyloxybutanoyloxy)propoxy]phenyl]fluoren-9-yl]phenoxy]propan-2-yl] 4-prop-2-enoyloxybutanoate
SMILESC=CC(=O)OCCCC(=O)OC(COc1ccc(C2(c3ccc(OCC(CSc4ccccc4)OC(=O)CCCOC(=O)C=C)cc3)c3ccccc3-c3ccccc32)cc1)CSc1ccccc1
InChIInChI=1S/C57H54O10S2/c1-3-53(58)62-35-15-25-55(60)66-45(39-68-47-17-7-5-8-18-47)37-64-43-31-27-41(28-32-43)57(51-23-13-11-21-49(51)50-22-12-14-24-52(50)57)42-29-33-44(34-30-42)65-38-46(40-69-48-19-9-6-10-20-48)67-56(61)26-16-36-63-54(59)4-2/h3-14,17-24,27-34,45-46H,1-2,15-16,25-26,35-40H2
InChIKeyKLBVERIEIJTDNX-UHFFFAOYSA-N
XLogP11.23
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds26
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500963.18
LogP ≤ 511.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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'}

Analyze [1-phenylsulfanyl-3-[4-[9-[4-[3-phenylsulfanyl-2-(4-prop-2-enoyloxybutanoyloxy)propoxy]phenyl]fluoren-9-yl]phenoxy]propan-2-yl] 4-prop-2-enoyloxybutanoate with MolForge

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Related Compounds

[(2S)-2-hydroxy-3-[4-[9-[4-[(2S)-2-hydroxy-3-prop-2-enoyloxypropoxy]phenyl]fluoren-9-yl]phenoxy]propyl] prop-2-enoate
CID 98048093
(1-ethoxy-3-phenoxypropan-2-yl) 4-prop-2-enoyloxybutanoate
CID 159802316
2-[2-[4-[9-[4-[2-(2-prop-2-enoyloxyethoxy)ethoxy]phenyl]fluoren-9-yl]phenoxy]ethoxy]ethyl prop-2-enoate
CID 59702760
[1-(4-chlorophenoxy)-3-phenylsulfanylpropan-2-yl] prop-2-enoate
CID 58961721
2-[4-[9-[4-(2-hydroxyethoxy)phenyl]fluoren-9-yl]phenoxy]ethyl prop-2-enoate;2-[4-[9-[4-(2-prop-2-enoyloxyethoxy)phenyl]fluoren-9-yl]phenoxy]ethyl prop-2-enoate
CID 160842245
[1-phenoxy-3-[4-[4-(3-phenoxy-2-prop-2-enoyloxypropyl)sulfanylphenyl]sulfanylphenyl]sulfanylpropan-2-yl] prop-2-enoate
CID 23111056
[1-(4-ethoxybutoxy)-3-phenoxypropan-2-yl] 4-prop-2-enoyloxybutanoate
CID 159786744
[3-[4-[9-[4-[1,2-di(prop-2-enoyloxy)propoxy]phenyl]fluoren-9-yl]phenoxy]-2-prop-2-enoyloxypropyl] prop-2-enoate
CID 118227625
prop-2-enyl 3-[4-[9-[4-(3-oxo-3-prop-2-enoxypropoxy)phenyl]fluoren-9-yl]phenoxy]propanoate
CID 100914057
[1-phenylsulfanyl-3-[4-[2-[4-(3-phenylsulfanyl-2-prop-2-enoyloxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl] prop-2-enoate
CID 23389656
[2-methyl-3-[2-[4-[9-[4-[2-(2-methyl-3-prop-2-enoyloxypropoxy)ethoxy]phenyl]fluoren-9-yl]phenoxy]ethoxy]propyl] prop-2-enoate
CID 59702756
2-[4-[7-[4-(2-prop-2-enoyloxyethoxy)phenyl]benzo[a]phenalen-7-yl]phenoxy]ethyl prop-2-enoate
CID 118230473

Frequently Asked Questions

What is the IUPAC name of [1-phenylsulfanyl-3-[4-[9-[4-[3-phenylsulfanyl-2-(4-prop-2-enoyloxybutanoyloxy)propoxy]phenyl]fluoren-9-yl]phenoxy]propan-2-yl] 4-prop-2-enoyloxybutanoate?
The IUPAC name of [1-phenylsulfanyl-3-[4-[9-[4-[3-phenylsulfanyl-2-(4-prop-2-enoyloxybutanoyloxy)propoxy]phenyl]fluoren-9-yl]phenoxy]propan-2-yl] 4-prop-2-enoyloxybutanoate (CID 159166043) is [1-phenylsulfanyl-3-[4-[9-[4-[3-phenylsulfanyl-2-(4-prop-2-enoyloxybutanoyloxy)propoxy]phenyl]fluoren-9-yl]phenoxy]propan-2-yl] 4-prop-2-enoyloxybutanoate.
What is the SMILES notation for [1-phenylsulfanyl-3-[4-[9-[4-[3-phenylsulfanyl-2-(4-prop-2-enoyloxybutanoyloxy)propoxy]phenyl]fluoren-9-yl]phenoxy]propan-2-yl] 4-prop-2-enoyloxybutanoate?
The canonical SMILES for [1-phenylsulfanyl-3-[4-[9-[4-[3-phenylsulfanyl-2-(4-prop-2-enoyloxybutanoyloxy)propoxy]phenyl]fluoren-9-yl]phenoxy]propan-2-yl] 4-prop-2-enoyloxybutanoate is C=CC(=O)OCCCC(=O)OC(COc1ccc(C2(c3ccc(OCC(CSc4ccccc4)OC(=O)CCCOC(=O)C=C)cc3)c3ccccc3-c3ccccc32)cc1)CSc1ccccc1.
What is the InChIKey of [1-phenylsulfanyl-3-[4-[9-[4-[3-phenylsulfanyl-2-(4-prop-2-enoyloxybutanoyloxy)propoxy]phenyl]fluoren-9-yl]phenoxy]propan-2-yl] 4-prop-2-enoyloxybutanoate?
The InChIKey is KLBVERIEIJTDNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H54O10S2/c1-3-53(58)62-35-15-25-55(60)66-45(39-68-47-17-7-5-8-18-47)37-64-43-31-27-41(28-32-43)57(51-23-13-11-21-49(51)50-22-12-14-24-52(50)57)42-29-33-44(34-30-42)65-38-46(40-69-48-19-9-6-10-20-48)67-56(61)26-16-36-63-54(59)4-2/h3-14,17-24,27-34,45-46H,1-2,15-16,25-26,35-40H2.
What are the key properties of [1-phenylsulfanyl-3-[4-[9-[4-[3-phenylsulfanyl-2-(4-prop-2-enoyloxybutanoyloxy)propoxy]phenyl]fluoren-9-yl]phenoxy]propan-2-yl] 4-prop-2-enoyloxybutanoate?
[1-phenylsulfanyl-3-[4-[9-[4-[3-phenylsulfanyl-2-(4-prop-2-enoyloxybutanoyloxy)propoxy]phenyl]fluoren-9-yl]phenoxy]propan-2-yl] 4-prop-2-enoyloxybutanoate has a molecular weight of 963.18 g/mol, XLogP of 11.23, 26 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [1-phenylsulfanyl-3-[4-[9-[4-[3-phenylsulfanyl-2-(4-prop-2-enoyloxybutanoyloxy)propoxy]phenyl]fluoren-9-yl]phenoxy]propan-2-yl] 4-prop-2-enoyloxybutanoate is sourced from PubChem (CID 159166043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).