2-[4-[2-[4-[[3-methyl-4-[2-[2-methyl-4-(2-prop-2-enoyloxyethylsulfanyl)phenyl]ethynyl]phenyl]methylsulfanyl]phenyl]ethynyl]phenyl]ethyl prop-2-enoate

C41H36O4S2 — CID 167346094

IUPAC2-[4-[2-[4-[[3-methyl-4-[2-[2-methyl-4-(2-prop-2-enoyloxyethylsulfanyl)phenyl]ethynyl]phenyl]methylsulfanyl]phenyl]ethynyl]phenyl]ethyl prop-2-enoate
SMILESC=CC(=O)OCCSc1ccc(C#Cc2ccc(CSc3ccc(C#Cc4ccc(CCOC(=O)C=C)cc4)cc3)cc2C)c(C)c1
InChIInChI=1S/C41H36O4S2/c1-5-40(42)44-24-23-34-11-9-32(10-12-34)7-8-33-14-20-38(21-15-33)47-29-35-13-16-36(30(3)27-35)17-18-37-19-22-39(28-31(37)4)46-26-25-45-41(43)6-2/h5-6,9-16,19-22,27-28H,1-2,23-26,29H2,3-4H3
InChIKeyFVSRPEOUFVUTFK-UHFFFAOYSA-N
MW656.87 g/mol
LogP8.49
Rot. Bonds12

About 2-[4-[2-[4-[[3-methyl-4-[2-[2-methyl-4-(2-prop-2-enoyloxyethylsulfanyl)phenyl]ethynyl]phenyl]methylsulfanyl]phenyl]ethynyl]phenyl]ethyl prop-2-enoate

2-[4-[2-[4-[[3-methyl-4-[2-[2-methyl-4-(2-prop-2-enoyloxyethylsulfanyl)phenyl]ethynyl]phenyl]methylsulfanyl]phenyl]ethynyl]phenyl]ethyl prop-2-enoate (PubChem CID 167346094) has the molecular formula C41H36O4S2 and a molecular weight of 656.87 g/mol. Its IUPAC name is 2-[4-[2-[4-[[3-methyl-4-[2-[2-methyl-4-(2-prop-2-enoyloxyethylsulfanyl)phenyl]ethynyl]phenyl]methylsulfanyl]phenyl]ethynyl]phenyl]ethyl prop-2-enoate.

Molecular Properties

Compound Name2-[4-[2-[4-[[3-methyl-4-[2-[2-methyl-4-(2-prop-2-enoyloxyethylsulfanyl)phenyl]ethynyl]phenyl]methylsulfanyl]phenyl]ethynyl]phenyl]ethyl prop-2-enoate
PubChem CID167346094
Molecular FormulaC41H36O4S2
Molecular Weight656.87 g/mol
Exact Mass656.21
IUPAC Name2-[4-[2-[4-[[3-methyl-4-[2-[2-methyl-4-(2-prop-2-enoyloxyethylsulfanyl)phenyl]ethynyl]phenyl]methylsulfanyl]phenyl]ethynyl]phenyl]ethyl prop-2-enoate
SMILESC=CC(=O)OCCSc1ccc(C#Cc2ccc(CSc3ccc(C#Cc4ccc(CCOC(=O)C=C)cc4)cc3)cc2C)c(C)c1
InChIInChI=1S/C41H36O4S2/c1-5-40(42)44-24-23-34-11-9-32(10-12-34)7-8-33-14-20-38(21-15-33)47-29-35-13-16-36(30(3)27-35)17-18-37-19-22-39(28-31(37)4)46-26-25-45-41(43)6-2/h5-6,9-16,19-22,27-28H,1-2,23-26,29H2,3-4H3
InChIKeyFVSRPEOUFVUTFK-UHFFFAOYSA-N
XLogP8.49
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.87
LogP ≤ 58.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[4-[2-[4-[[3-methyl-4-[2-[2-methyl-4-(2-prop-2-enoyloxyethylsulfanyl)phenyl]ethynyl]phenyl]methylsulfanyl]phenyl]ethynyl]phenyl]ethyl prop-2-enoate with MolForge

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Related Compounds

2-[4-[2-[3-methyl-4-[2-[6-(2-prop-2-enoyloxyethyl)-3-pyridinyl]ethynyl]phenyl]ethynyl]phenyl]ethyl prop-2-enoate
CID 58721274
5-[4-[2-[3-methyl-4-[2-[4-(2-prop-2-enoyloxyethoxy)phenyl]ethynyl]phenyl]ethyl]phenoxy]pentyl prop-2-enoate
CID 134172173
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
2-[4-[2-[3-methyl-4-[[5-[2-[4-(2-prop-2-enoyloxyethylsulfanyl)phenyl]ethynyl]thiophen-2-yl]methoxy]phenyl]ethynyl]phenyl]sulfanylethyl prop-2-enoate
CID 167346134
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
2-[4-[2-[6-[[2-isocyano-4-[2-[4-(2-prop-2-enoyloxyethylsulfanyl)phenyl]ethynyl]phenoxy]methyl]naphthalen-2-yl]ethynyl]phenyl]sulfanylethyl prop-2-enoate
CID 171608166
2-[4-(4-ethylsulfanylphenyl)sulfanylphenyl]sulfanylethyl prop-2-enoate
CID 90919294
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-[4-(2-prop-2-enoyloxyethyl)phenyl]phenyl]ethyl prop-2-enoate
CID 58556788
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
2-(4-benzylphenyl)ethyl prop-2-enoate
CID 18316835
2-(4-ethenylphenyl)ethyl prop-2-enoate
CID 163299720

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-[[3-methyl-4-[2-[2-methyl-4-(2-prop-2-enoyloxyethylsulfanyl)phenyl]ethynyl]phenyl]methylsulfanyl]phenyl]ethynyl]phenyl]ethyl prop-2-enoate?
The IUPAC name of 2-[4-[2-[4-[[3-methyl-4-[2-[2-methyl-4-(2-prop-2-enoyloxyethylsulfanyl)phenyl]ethynyl]phenyl]methylsulfanyl]phenyl]ethynyl]phenyl]ethyl prop-2-enoate (CID 167346094) is 2-[4-[2-[4-[[3-methyl-4-[2-[2-methyl-4-(2-prop-2-enoyloxyethylsulfanyl)phenyl]ethynyl]phenyl]methylsulfanyl]phenyl]ethynyl]phenyl]ethyl prop-2-enoate.
What is the SMILES notation for 2-[4-[2-[4-[[3-methyl-4-[2-[2-methyl-4-(2-prop-2-enoyloxyethylsulfanyl)phenyl]ethynyl]phenyl]methylsulfanyl]phenyl]ethynyl]phenyl]ethyl prop-2-enoate?
The canonical SMILES for 2-[4-[2-[4-[[3-methyl-4-[2-[2-methyl-4-(2-prop-2-enoyloxyethylsulfanyl)phenyl]ethynyl]phenyl]methylsulfanyl]phenyl]ethynyl]phenyl]ethyl prop-2-enoate is C=CC(=O)OCCSc1ccc(C#Cc2ccc(CSc3ccc(C#Cc4ccc(CCOC(=O)C=C)cc4)cc3)cc2C)c(C)c1.
What is the InChIKey of 2-[4-[2-[4-[[3-methyl-4-[2-[2-methyl-4-(2-prop-2-enoyloxyethylsulfanyl)phenyl]ethynyl]phenyl]methylsulfanyl]phenyl]ethynyl]phenyl]ethyl prop-2-enoate?
The InChIKey is FVSRPEOUFVUTFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H36O4S2/c1-5-40(42)44-24-23-34-11-9-32(10-12-34)7-8-33-14-20-38(21-15-33)47-29-35-13-16-36(30(3)27-35)17-18-37-19-22-39(28-31(37)4)46-26-25-45-41(43)6-2/h5-6,9-16,19-22,27-28H,1-2,23-26,29H2,3-4H3.
What are the key properties of 2-[4-[2-[4-[[3-methyl-4-[2-[2-methyl-4-(2-prop-2-enoyloxyethylsulfanyl)phenyl]ethynyl]phenyl]methylsulfanyl]phenyl]ethynyl]phenyl]ethyl prop-2-enoate?
2-[4-[2-[4-[[3-methyl-4-[2-[2-methyl-4-(2-prop-2-enoyloxyethylsulfanyl)phenyl]ethynyl]phenyl]methylsulfanyl]phenyl]ethynyl]phenyl]ethyl prop-2-enoate has a molecular weight of 656.87 g/mol, XLogP of 8.49, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-[[3-methyl-4-[2-[2-methyl-4-(2-prop-2-enoyloxyethylsulfanyl)phenyl]ethynyl]phenyl]methylsulfanyl]phenyl]ethynyl]phenyl]ethyl prop-2-enoate is sourced from PubChem (CID 167346094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).