4-[4-[4-[4-(2-prop-2-enoyloxyethoxy)phenyl]phenyl]sulfanylcarbonylphenoxy]butyl prop-2-enoate

C31H30O7S — CID 155241438

IUPAC4-[4-[4-[4-(2-prop-2-enoyloxyethoxy)phenyl]phenyl]sulfanylcarbonylphenoxy]butyl prop-2-enoate
SMILESC=CC(=O)OCCCCOc1ccc(C(=O)Sc2ccc(-c3ccc(OCCOC(=O)C=C)cc3)cc2)cc1
InChIInChI=1S/C31H30O7S/c1-3-29(32)37-20-6-5-19-35-26-15-9-25(10-16-26)31(34)39-28-17-11-24(12-18-28)23-7-13-27(14-8-23)36-21-22-38-30(33)4-2/h3-4,7-18H,1-2,5-6,19-22H2
InChIKeyNKUDDOOAWLGLDH-UHFFFAOYSA-N
MW546.64 g/mol
LogP6.28
Rot. Bonds15

About 4-[4-[4-[4-(2-prop-2-enoyloxyethoxy)phenyl]phenyl]sulfanylcarbonylphenoxy]butyl prop-2-enoate

4-[4-[4-[4-(2-prop-2-enoyloxyethoxy)phenyl]phenyl]sulfanylcarbonylphenoxy]butyl prop-2-enoate (PubChem CID 155241438) has the molecular formula C31H30O7S and a molecular weight of 546.64 g/mol. Its IUPAC name is 4-[4-[4-[4-(2-prop-2-enoyloxyethoxy)phenyl]phenyl]sulfanylcarbonylphenoxy]butyl prop-2-enoate.

Molecular Properties

Compound Name4-[4-[4-[4-(2-prop-2-enoyloxyethoxy)phenyl]phenyl]sulfanylcarbonylphenoxy]butyl prop-2-enoate
PubChem CID155241438
Molecular FormulaC31H30O7S
Molecular Weight546.64 g/mol
Exact Mass546.17
IUPAC Name4-[4-[4-[4-(2-prop-2-enoyloxyethoxy)phenyl]phenyl]sulfanylcarbonylphenoxy]butyl prop-2-enoate
SMILESC=CC(=O)OCCCCOc1ccc(C(=O)Sc2ccc(-c3ccc(OCCOC(=O)C=C)cc3)cc2)cc1
InChIInChI=1S/C31H30O7S/c1-3-29(32)37-20-6-5-19-35-26-15-9-25(10-16-26)31(34)39-28-17-11-24(12-18-28)23-7-13-27(14-8-23)36-21-22-38-30(33)4-2/h3-4,7-18H,1-2,5-6,19-22H2
InChIKeyNKUDDOOAWLGLDH-UHFFFAOYSA-N
XLogP6.28
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.64
LogP ≤ 56.28
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'}

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Related Compounds

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
4-[4-[4-[4-(4-prop-2-enoyloxyphenyl)buta-1,3-diynyl]benzoyl]sulfanylphenoxy]butyl prop-2-enoate
CID 155241729
2-[4-[4-[2-[4-[2-[4-(3-prop-2-enoylsulfanylpropoxy)phenyl]ethynyl]phenyl]ethynyl]benzoyl]sulfanylphenoxy]ethyl prop-2-enoate
CID 155241973
[4-[4-[6-(4-prop-2-enoyloxybutoxy)naphthalen-2-yl]benzoyl]sulfanylphenyl] 2-methylprop-2-enoate
CID 155241826
3-[4-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]phenoxy]propyl prop-2-enoate
CID 158971258
6-[4-[7-(6-prop-2-enoyloxyhexoxy)phenanthrene-2-carbonyl]sulfanylphenoxy]hexyl prop-2-enoate
CID 155241615
6-[4-(4-acetylphenyl)phenoxy]hexyl prop-2-enoate
CID 20588637
4-[4-[[9-methyl-7-(4-prop-2-enoyloxybutoxy)-9H-fluoren-2-yl]sulfanylcarbonyl]phenoxy]butyl prop-2-enoate
CID 155241489
2-[4-(4-carbonochloridoylphenyl)phenoxy]ethyl prop-2-enoate
CID 15789891
methyl 4-[4-(4-prop-2-enoyloxybutoxy)phenyl]benzoate
CID 58785395
[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-[4-(4-prop-2-enoyloxybutoxy)phenyl]benzoate
CID 118547337

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[4-(2-prop-2-enoyloxyethoxy)phenyl]phenyl]sulfanylcarbonylphenoxy]butyl prop-2-enoate?
The IUPAC name of 4-[4-[4-[4-(2-prop-2-enoyloxyethoxy)phenyl]phenyl]sulfanylcarbonylphenoxy]butyl prop-2-enoate (CID 155241438) is 4-[4-[4-[4-(2-prop-2-enoyloxyethoxy)phenyl]phenyl]sulfanylcarbonylphenoxy]butyl prop-2-enoate.
What is the SMILES notation for 4-[4-[4-[4-(2-prop-2-enoyloxyethoxy)phenyl]phenyl]sulfanylcarbonylphenoxy]butyl prop-2-enoate?
The canonical SMILES for 4-[4-[4-[4-(2-prop-2-enoyloxyethoxy)phenyl]phenyl]sulfanylcarbonylphenoxy]butyl prop-2-enoate is C=CC(=O)OCCCCOc1ccc(C(=O)Sc2ccc(-c3ccc(OCCOC(=O)C=C)cc3)cc2)cc1.
What is the InChIKey of 4-[4-[4-[4-(2-prop-2-enoyloxyethoxy)phenyl]phenyl]sulfanylcarbonylphenoxy]butyl prop-2-enoate?
The InChIKey is NKUDDOOAWLGLDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30O7S/c1-3-29(32)37-20-6-5-19-35-26-15-9-25(10-16-26)31(34)39-28-17-11-24(12-18-28)23-7-13-27(14-8-23)36-21-22-38-30(33)4-2/h3-4,7-18H,1-2,5-6,19-22H2.
What are the key properties of 4-[4-[4-[4-(2-prop-2-enoyloxyethoxy)phenyl]phenyl]sulfanylcarbonylphenoxy]butyl prop-2-enoate?
4-[4-[4-[4-(2-prop-2-enoyloxyethoxy)phenyl]phenyl]sulfanylcarbonylphenoxy]butyl prop-2-enoate has a molecular weight of 546.64 g/mol, XLogP of 6.28, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[4-(2-prop-2-enoyloxyethoxy)phenyl]phenyl]sulfanylcarbonylphenoxy]butyl prop-2-enoate is sourced from PubChem (CID 155241438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).