ethenyl 9-ethyl-7-[4-[2-(2-fluoroprop-2-enoyloxy)ethoxy]-3-methylphenyl]sulfanylcarbonyl-9H-fluorene-2-carboxylate

C31H27FO6S — CID 155241642

IUPACethenyl 9-ethyl-7-[4-[2-(2-fluoroprop-2-enoyloxy)ethoxy]-3-methylphenyl]sulfanylcarbonyl-9H-fluorene-2-carboxylate
SMILESC=COC(=O)c1ccc2c(c1)C(CC)c1cc(C(=O)Sc3ccc(OCCOC(=O)C(=C)F)c(C)c3)ccc1-2
InChIInChI=1S/C31H27FO6S/c1-5-23-26-16-20(30(34)36-6-2)7-10-24(26)25-11-8-21(17-27(23)25)31(35)39-22-9-12-28(18(3)15-22)37-13-14-38-29(33)19(4)32/h6-12,15-17,23H,2,4-5,13-14H2,1,3H3
InChIKeyUGUNNGBVARMJNX-UHFFFAOYSA-N
MW546.62 g/mol
LogP7.16
Rot. Bonds10

About ethenyl 9-ethyl-7-[4-[2-(2-fluoroprop-2-enoyloxy)ethoxy]-3-methylphenyl]sulfanylcarbonyl-9H-fluorene-2-carboxylate

ethenyl 9-ethyl-7-[4-[2-(2-fluoroprop-2-enoyloxy)ethoxy]-3-methylphenyl]sulfanylcarbonyl-9H-fluorene-2-carboxylate (PubChem CID 155241642) has the molecular formula C31H27FO6S and a molecular weight of 546.62 g/mol. Its IUPAC name is ethenyl 9-ethyl-7-[4-[2-(2-fluoroprop-2-enoyloxy)ethoxy]-3-methylphenyl]sulfanylcarbonyl-9H-fluorene-2-carboxylate.

Molecular Properties

Compound Nameethenyl 9-ethyl-7-[4-[2-(2-fluoroprop-2-enoyloxy)ethoxy]-3-methylphenyl]sulfanylcarbonyl-9H-fluorene-2-carboxylate
PubChem CID155241642
Molecular FormulaC31H27FO6S
Molecular Weight546.62 g/mol
Exact Mass546.15
IUPAC Nameethenyl 9-ethyl-7-[4-[2-(2-fluoroprop-2-enoyloxy)ethoxy]-3-methylphenyl]sulfanylcarbonyl-9H-fluorene-2-carboxylate
SMILESC=COC(=O)c1ccc2c(c1)C(CC)c1cc(C(=O)Sc3ccc(OCCOC(=O)C(=C)F)c(C)c3)ccc1-2
InChIInChI=1S/C31H27FO6S/c1-5-23-26-16-20(30(34)36-6-2)7-10-24(26)25-11-8-21(17-27(23)25)31(35)39-22-9-12-28(18(3)15-22)37-13-14-38-29(33)19(4)32/h6-12,15-17,23H,2,4-5,13-14H2,1,3H3
InChIKeyUGUNNGBVARMJNX-UHFFFAOYSA-N
XLogP7.16
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.62
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze ethenyl 9-ethyl-7-[4-[2-(2-fluoroprop-2-enoyloxy)ethoxy]-3-methylphenyl]sulfanylcarbonyl-9H-fluorene-2-carboxylate with MolForge

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Related Compounds

ethenyl (9S)-9-methyl-7-[4-(2-prop-2-enoyloxyethoxy)benzoyl]sulfanyl-9H-fluorene-2-carboxylate
CID 155241751
[3-methyl-4-(3-prop-2-enoyloxypropoxy)phenyl] 7-[4-(2-fluoroprop-2-enoyloxy)butoxy]-9-methyl-9H-fluorene-2-carboxylate
CID 139409043
6-[4-[8-ethyl-9-methyl-7-(2-prop-2-enoyloxyethoxy)-9H-fluorene-2-carbonyl]sulfanylphenoxy]hexyl 2-methylprop-2-enoate
CID 155241551
4-[4-[4-[4-[4-(2,5-dioxopyrrol-1-yl)butoxy]benzoyl]sulfanylphenyl]-2-methylphenoxy]butyl 2-fluoroprop-2-enoate
CID 155242039
[4-[2-[4-[2-(2-fluoroprop-2-enoyloxy)ethoxy]phenyl]ethynyl]-2-methylphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 139409102
ethenyl 4-[2-[4-[4-(2-fluoroprop-2-enoylsulfanyl)benzoyl]sulfanylphenyl]ethynyl]benzoate
CID 155241923
[4-[4-(2-fluoroprop-2-enoyloxy)butoxy]phenyl] 9-methyl-7-[2-(2-methylprop-2-enoyloxy)ethoxy]-9H-fluorene-2-carboxylate
CID 139408987
2-[[9-methyl-7-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]sulfanylcarbonyl-9H-fluoren-2-yl]oxy]ethyl 2-methylprop-2-enoate
CID 155242054
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
3-[[9-methyl-7-[4-(4-prop-2-enoyloxybutoxy)benzoyl]sulfanyl-9H-fluoren-2-yl]oxy]propyl 2-methylprop-2-enoate
CID 155242023
4-[4-[[9-methyl-7-(4-prop-2-enoyloxybutoxy)-9H-fluoren-2-yl]sulfanylcarbonyl]phenoxy]butyl prop-2-enoate
CID 155241489
2-(2-methylprop-2-enoyloxy)ethyl 3-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-phenylbenzoate
CID 139527339

Frequently Asked Questions

What is the IUPAC name of ethenyl 9-ethyl-7-[4-[2-(2-fluoroprop-2-enoyloxy)ethoxy]-3-methylphenyl]sulfanylcarbonyl-9H-fluorene-2-carboxylate?
The IUPAC name of ethenyl 9-ethyl-7-[4-[2-(2-fluoroprop-2-enoyloxy)ethoxy]-3-methylphenyl]sulfanylcarbonyl-9H-fluorene-2-carboxylate (CID 155241642) is ethenyl 9-ethyl-7-[4-[2-(2-fluoroprop-2-enoyloxy)ethoxy]-3-methylphenyl]sulfanylcarbonyl-9H-fluorene-2-carboxylate.
What is the SMILES notation for ethenyl 9-ethyl-7-[4-[2-(2-fluoroprop-2-enoyloxy)ethoxy]-3-methylphenyl]sulfanylcarbonyl-9H-fluorene-2-carboxylate?
The canonical SMILES for ethenyl 9-ethyl-7-[4-[2-(2-fluoroprop-2-enoyloxy)ethoxy]-3-methylphenyl]sulfanylcarbonyl-9H-fluorene-2-carboxylate is C=COC(=O)c1ccc2c(c1)C(CC)c1cc(C(=O)Sc3ccc(OCCOC(=O)C(=C)F)c(C)c3)ccc1-2.
What is the InChIKey of ethenyl 9-ethyl-7-[4-[2-(2-fluoroprop-2-enoyloxy)ethoxy]-3-methylphenyl]sulfanylcarbonyl-9H-fluorene-2-carboxylate?
The InChIKey is UGUNNGBVARMJNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27FO6S/c1-5-23-26-16-20(30(34)36-6-2)7-10-24(26)25-11-8-21(17-27(23)25)31(35)39-22-9-12-28(18(3)15-22)37-13-14-38-29(33)19(4)32/h6-12,15-17,23H,2,4-5,13-14H2,1,3H3.
What are the key properties of ethenyl 9-ethyl-7-[4-[2-(2-fluoroprop-2-enoyloxy)ethoxy]-3-methylphenyl]sulfanylcarbonyl-9H-fluorene-2-carboxylate?
ethenyl 9-ethyl-7-[4-[2-(2-fluoroprop-2-enoyloxy)ethoxy]-3-methylphenyl]sulfanylcarbonyl-9H-fluorene-2-carboxylate has a molecular weight of 546.62 g/mol, XLogP of 7.16, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl 9-ethyl-7-[4-[2-(2-fluoroprop-2-enoyloxy)ethoxy]-3-methylphenyl]sulfanylcarbonyl-9H-fluorene-2-carboxylate is sourced from PubChem (CID 155241642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).