2-[4-[4-[2-[4-[2-[4-(3-prop-2-enoylsulfanylpropoxy)phenyl]ethynyl]phenyl]ethynyl]benzoyl]sulfanylphenoxy]ethyl prop-2-enoate

C40H32O6S2 — CID 155241973

IUPAC2-[4-[4-[2-[4-[2-[4-(3-prop-2-enoylsulfanylpropoxy)phenyl]ethynyl]phenyl]ethynyl]benzoyl]sulfanylphenoxy]ethyl prop-2-enoate
SMILESC=CC(=O)OCCOc1ccc(SC(=O)c2ccc(C#Cc3ccc(C#Cc4ccc(OCCCSC(=O)C=C)cc4)cc3)cc2)cc1
InChIInChI=1S/C40H32O6S2/c1-3-38(41)46-28-27-45-36-22-24-37(25-23-36)48-40(43)34-18-14-32(15-19-34)12-10-30-6-8-31(9-7-30)11-13-33-16-20-35(21-17-33)44-26-5-29-47-39(42)4-2/h3-4,6-9,14-25H,1-2,5,26-29H2
InChIKeyWIDUFMUEIDVZAD-UHFFFAOYSA-N
MW672.82 g/mol
LogP7.74
Rot. Bonds13

About 2-[4-[4-[2-[4-[2-[4-(3-prop-2-enoylsulfanylpropoxy)phenyl]ethynyl]phenyl]ethynyl]benzoyl]sulfanylphenoxy]ethyl prop-2-enoate

2-[4-[4-[2-[4-[2-[4-(3-prop-2-enoylsulfanylpropoxy)phenyl]ethynyl]phenyl]ethynyl]benzoyl]sulfanylphenoxy]ethyl prop-2-enoate (PubChem CID 155241973) has the molecular formula C40H32O6S2 and a molecular weight of 672.82 g/mol. Its IUPAC name is 2-[4-[4-[2-[4-[2-[4-(3-prop-2-enoylsulfanylpropoxy)phenyl]ethynyl]phenyl]ethynyl]benzoyl]sulfanylphenoxy]ethyl prop-2-enoate.

Molecular Properties

Compound Name2-[4-[4-[2-[4-[2-[4-(3-prop-2-enoylsulfanylpropoxy)phenyl]ethynyl]phenyl]ethynyl]benzoyl]sulfanylphenoxy]ethyl prop-2-enoate
PubChem CID155241973
Molecular FormulaC40H32O6S2
Molecular Weight672.82 g/mol
Exact Mass672.16
IUPAC Name2-[4-[4-[2-[4-[2-[4-(3-prop-2-enoylsulfanylpropoxy)phenyl]ethynyl]phenyl]ethynyl]benzoyl]sulfanylphenoxy]ethyl prop-2-enoate
SMILESC=CC(=O)OCCOc1ccc(SC(=O)c2ccc(C#Cc3ccc(C#Cc4ccc(OCCCSC(=O)C=C)cc4)cc3)cc2)cc1
InChIInChI=1S/C40H32O6S2/c1-3-38(41)46-28-27-45-36-22-24-37(25-23-36)48-40(43)34-18-14-32(15-19-34)12-10-30-6-8-31(9-7-30)11-13-33-16-20-35(21-17-33)44-26-5-29-47-39(42)4-2/h3-4,6-9,14-25H,1-2,5,26-29H2
InChIKeyWIDUFMUEIDVZAD-UHFFFAOYSA-N
XLogP7.74
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.82
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[4-[4-(2-prop-2-enoyloxyethoxy)phenyl]phenyl]sulfanylcarbonylphenoxy]butyl prop-2-enoate
CID 155241438
4-[4-[4-[4-(4-prop-2-enoyloxyphenyl)buta-1,3-diynyl]benzoyl]sulfanylphenoxy]butyl prop-2-enoate
CID 155241729
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
2-[4-[2-[6-[2-[4-(2-prop-2-enoyloxyethoxy)phenyl]ethynyl]-3-pyridinyl]ethynyl]phenoxy]ethyl prop-2-enoate
CID 58721252
ethenyl 6-[4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]benzoyl]sulfanylphenoxy]hexanoate
CID 155241765
6-[6-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]sulfanylcarbonylnaphthalen-2-yl]oxyhexyl prop-2-enoate
CID 155241570
6-[4-[7-(6-prop-2-enoyloxyhexoxy)phenanthrene-2-carbonyl]sulfanylphenoxy]hexyl prop-2-enoate
CID 155241615
6-[4-[2-[4-(6-hydroxyhexoxy)phenyl]ethynyl]phenoxy]hexyl prop-2-enoate
CID 20730901
4-[4-[[9-methyl-7-(4-prop-2-enoyloxybutoxy)-9H-fluoren-2-yl]sulfanylcarbonyl]phenoxy]butyl prop-2-enoate
CID 155241489
4-(4-prop-1-ynylphenoxy)butyl prop-2-enoate
CID 59700398
4-(10-prop-2-enoyloxydecoxy)benzoic acid
CID 18942550
ethenyl (9S)-9-methyl-7-[4-(2-prop-2-enoyloxyethoxy)benzoyl]sulfanyl-9H-fluorene-2-carboxylate
CID 155241751

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2-[4-[2-[4-(3-prop-2-enoylsulfanylpropoxy)phenyl]ethynyl]phenyl]ethynyl]benzoyl]sulfanylphenoxy]ethyl prop-2-enoate?
The IUPAC name of 2-[4-[4-[2-[4-[2-[4-(3-prop-2-enoylsulfanylpropoxy)phenyl]ethynyl]phenyl]ethynyl]benzoyl]sulfanylphenoxy]ethyl prop-2-enoate (CID 155241973) is 2-[4-[4-[2-[4-[2-[4-(3-prop-2-enoylsulfanylpropoxy)phenyl]ethynyl]phenyl]ethynyl]benzoyl]sulfanylphenoxy]ethyl prop-2-enoate.
What is the SMILES notation for 2-[4-[4-[2-[4-[2-[4-(3-prop-2-enoylsulfanylpropoxy)phenyl]ethynyl]phenyl]ethynyl]benzoyl]sulfanylphenoxy]ethyl prop-2-enoate?
The canonical SMILES for 2-[4-[4-[2-[4-[2-[4-(3-prop-2-enoylsulfanylpropoxy)phenyl]ethynyl]phenyl]ethynyl]benzoyl]sulfanylphenoxy]ethyl prop-2-enoate is C=CC(=O)OCCOc1ccc(SC(=O)c2ccc(C#Cc3ccc(C#Cc4ccc(OCCCSC(=O)C=C)cc4)cc3)cc2)cc1.
What is the InChIKey of 2-[4-[4-[2-[4-[2-[4-(3-prop-2-enoylsulfanylpropoxy)phenyl]ethynyl]phenyl]ethynyl]benzoyl]sulfanylphenoxy]ethyl prop-2-enoate?
The InChIKey is WIDUFMUEIDVZAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H32O6S2/c1-3-38(41)46-28-27-45-36-22-24-37(25-23-36)48-40(43)34-18-14-32(15-19-34)12-10-30-6-8-31(9-7-30)11-13-33-16-20-35(21-17-33)44-26-5-29-47-39(42)4-2/h3-4,6-9,14-25H,1-2,5,26-29H2.
What are the key properties of 2-[4-[4-[2-[4-[2-[4-(3-prop-2-enoylsulfanylpropoxy)phenyl]ethynyl]phenyl]ethynyl]benzoyl]sulfanylphenoxy]ethyl prop-2-enoate?
2-[4-[4-[2-[4-[2-[4-(3-prop-2-enoylsulfanylpropoxy)phenyl]ethynyl]phenyl]ethynyl]benzoyl]sulfanylphenoxy]ethyl prop-2-enoate has a molecular weight of 672.82 g/mol, XLogP of 7.74, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[2-[4-[2-[4-(3-prop-2-enoylsulfanylpropoxy)phenyl]ethynyl]phenyl]ethynyl]benzoyl]sulfanylphenoxy]ethyl prop-2-enoate is sourced from PubChem (CID 155241973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).