4-[4-[[9-methyl-7-(4-prop-2-enoyloxybutoxy)-9H-fluoren-2-yl]sulfanylcarbonyl]phenoxy]butyl prop-2-enoate

C35H36O7S — CID 155241489

IUPAC4-[4-[[9-methyl-7-(4-prop-2-enoyloxybutoxy)-9H-fluoren-2-yl]sulfanylcarbonyl]phenoxy]butyl prop-2-enoate
SMILESC=CC(=O)OCCCCOc1ccc(C(=O)Sc2ccc3c(c2)C(C)c2cc(OCCCCOC(=O)C=C)ccc2-3)cc1
InChIInChI=1S/C35H36O7S/c1-4-33(36)41-20-8-6-18-39-26-12-10-25(11-13-26)35(38)43-28-15-17-30-29-16-14-27(22-31(29)24(3)32(30)23-28)40-19-7-9-21-42-34(37)5-2/h4-5,10-17,22-24H,1-2,6-9,18-21H2,3H3
InChIKeyQLBQLRSUBAYREE-UHFFFAOYSA-N
MW600.73 g/mol
LogP7.53
Rot. Bonds16

About 4-[4-[[9-methyl-7-(4-prop-2-enoyloxybutoxy)-9H-fluoren-2-yl]sulfanylcarbonyl]phenoxy]butyl prop-2-enoate

4-[4-[[9-methyl-7-(4-prop-2-enoyloxybutoxy)-9H-fluoren-2-yl]sulfanylcarbonyl]phenoxy]butyl prop-2-enoate (PubChem CID 155241489) has the molecular formula C35H36O7S and a molecular weight of 600.73 g/mol. Its IUPAC name is 4-[4-[[9-methyl-7-(4-prop-2-enoyloxybutoxy)-9H-fluoren-2-yl]sulfanylcarbonyl]phenoxy]butyl prop-2-enoate.

Molecular Properties

Compound Name4-[4-[[9-methyl-7-(4-prop-2-enoyloxybutoxy)-9H-fluoren-2-yl]sulfanylcarbonyl]phenoxy]butyl prop-2-enoate
PubChem CID155241489
Molecular FormulaC35H36O7S
Molecular Weight600.73 g/mol
Exact Mass600.22
IUPAC Name4-[4-[[9-methyl-7-(4-prop-2-enoyloxybutoxy)-9H-fluoren-2-yl]sulfanylcarbonyl]phenoxy]butyl prop-2-enoate
SMILESC=CC(=O)OCCCCOc1ccc(C(=O)Sc2ccc3c(c2)C(C)c2cc(OCCCCOC(=O)C=C)ccc2-3)cc1
InChIInChI=1S/C35H36O7S/c1-4-33(36)41-20-8-6-18-39-26-12-10-25(11-13-26)35(38)43-28-15-17-30-29-16-14-27(22-31(29)24(3)32(30)23-28)40-19-7-9-21-42-34(37)5-2/h4-5,10-17,22-24H,1-2,6-9,18-21H2,3H3
InChIKeyQLBQLRSUBAYREE-UHFFFAOYSA-N
XLogP7.53
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.73
LogP ≤ 57.53
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

3-[[9-methyl-7-[4-(4-prop-2-enoyloxybutoxy)benzoyl]sulfanyl-9H-fluoren-2-yl]oxy]propyl 2-methylprop-2-enoate
CID 155242023
ethenyl (9S)-9-methyl-7-[4-(2-prop-2-enoyloxyethoxy)benzoyl]sulfanyl-9H-fluorene-2-carboxylate
CID 155241751
2-[[9-methyl-7-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]sulfanylcarbonyl-9H-fluoren-2-yl]oxy]ethyl 2-methylprop-2-enoate
CID 155242054
4-[4-[4-[4-(2-prop-2-enoyloxyethoxy)phenyl]phenyl]sulfanylcarbonylphenoxy]butyl prop-2-enoate
CID 155241438
6-[4-[8-ethyl-9-methyl-7-(2-prop-2-enoyloxyethoxy)-9H-fluorene-2-carbonyl]sulfanylphenoxy]hexyl 2-methylprop-2-enoate
CID 155241551
6-[4-[7-(6-prop-2-enoyloxyhexoxy)phenanthrene-2-carbonyl]sulfanylphenoxy]hexyl prop-2-enoate
CID 155241615
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
[9-methyl-7-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-9H-fluoren-2-yl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[3-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 159184037
4-[[9-methyl-7-[4-[4-(2-methylprop-2-enoyloxy)butoxy]phenyl]sulfanylcarbonyl-9H-fluoren-2-yl]oxy]butyl 2-(methoxymethyl)prop-2-enoate
CID 155241548
ethenyl 6-[4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]benzoyl]sulfanylphenoxy]hexanoate
CID 155241765
[4-[4-[6-(4-prop-2-enoyloxybutoxy)naphthalen-2-yl]benzoyl]sulfanylphenyl] 2-methylprop-2-enoate
CID 155241826

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[9-methyl-7-(4-prop-2-enoyloxybutoxy)-9H-fluoren-2-yl]sulfanylcarbonyl]phenoxy]butyl prop-2-enoate?
The IUPAC name of 4-[4-[[9-methyl-7-(4-prop-2-enoyloxybutoxy)-9H-fluoren-2-yl]sulfanylcarbonyl]phenoxy]butyl prop-2-enoate (CID 155241489) is 4-[4-[[9-methyl-7-(4-prop-2-enoyloxybutoxy)-9H-fluoren-2-yl]sulfanylcarbonyl]phenoxy]butyl prop-2-enoate.
What is the SMILES notation for 4-[4-[[9-methyl-7-(4-prop-2-enoyloxybutoxy)-9H-fluoren-2-yl]sulfanylcarbonyl]phenoxy]butyl prop-2-enoate?
The canonical SMILES for 4-[4-[[9-methyl-7-(4-prop-2-enoyloxybutoxy)-9H-fluoren-2-yl]sulfanylcarbonyl]phenoxy]butyl prop-2-enoate is C=CC(=O)OCCCCOc1ccc(C(=O)Sc2ccc3c(c2)C(C)c2cc(OCCCCOC(=O)C=C)ccc2-3)cc1.
What is the InChIKey of 4-[4-[[9-methyl-7-(4-prop-2-enoyloxybutoxy)-9H-fluoren-2-yl]sulfanylcarbonyl]phenoxy]butyl prop-2-enoate?
The InChIKey is QLBQLRSUBAYREE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36O7S/c1-4-33(36)41-20-8-6-18-39-26-12-10-25(11-13-26)35(38)43-28-15-17-30-29-16-14-27(22-31(29)24(3)32(30)23-28)40-19-7-9-21-42-34(37)5-2/h4-5,10-17,22-24H,1-2,6-9,18-21H2,3H3.
What are the key properties of 4-[4-[[9-methyl-7-(4-prop-2-enoyloxybutoxy)-9H-fluoren-2-yl]sulfanylcarbonyl]phenoxy]butyl prop-2-enoate?
4-[4-[[9-methyl-7-(4-prop-2-enoyloxybutoxy)-9H-fluoren-2-yl]sulfanylcarbonyl]phenoxy]butyl prop-2-enoate has a molecular weight of 600.73 g/mol, XLogP of 7.53, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[9-methyl-7-(4-prop-2-enoyloxybutoxy)-9H-fluoren-2-yl]sulfanylcarbonyl]phenoxy]butyl prop-2-enoate is sourced from PubChem (CID 155241489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).