[9-methyl-7-(2-oxobut-3-enyl)-9H-fluoren-2-yl] prop-2-enoate

C21H18O3 — CID 67472357

IUPAC[9-methyl-7-(2-oxobut-3-enyl)-9H-fluoren-2-yl] prop-2-enoate
SMILESC=CC(=O)Cc1ccc2c(c1)C(C)c1cc(OC(=O)C=C)ccc1-2
InChIInChI=1S/C21H18O3/c1-4-15(22)10-14-6-8-17-18-9-7-16(24-21(23)5-2)12-20(18)13(3)19(17)11-14/h4-9,11-13H,1-2,10H2,3H3
InChIKeyRKZIQVBEKMYBEY-UHFFFAOYSA-N
MW318.37 g/mol
LogP4.21
Rot. Bonds5

About [9-methyl-7-(2-oxobut-3-enyl)-9H-fluoren-2-yl] prop-2-enoate

[9-methyl-7-(2-oxobut-3-enyl)-9H-fluoren-2-yl] prop-2-enoate (PubChem CID 67472357) has the molecular formula C21H18O3 and a molecular weight of 318.37 g/mol. Its IUPAC name is [9-methyl-7-(2-oxobut-3-enyl)-9H-fluoren-2-yl] prop-2-enoate.

Molecular Properties

Compound Name[9-methyl-7-(2-oxobut-3-enyl)-9H-fluoren-2-yl] prop-2-enoate
PubChem CID67472357
Molecular FormulaC21H18O3
Molecular Weight318.37 g/mol
Exact Mass318.13
IUPAC Name[9-methyl-7-(2-oxobut-3-enyl)-9H-fluoren-2-yl] prop-2-enoate
SMILESC=CC(=O)Cc1ccc2c(c1)C(C)c1cc(OC(=O)C=C)ccc1-2
InChIInChI=1S/C21H18O3/c1-4-15(22)10-14-6-8-17-18-9-7-16(24-21(23)5-2)12-20(18)13(3)19(17)11-14/h4-9,11-13H,1-2,10H2,3H3
InChIKeyRKZIQVBEKMYBEY-UHFFFAOYSA-N
XLogP4.21
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-(2-oxobut-3-enyl)phenyl]phenyl] prop-2-enoate
CID 134168478
[9-methyl-7-[4-(prop-2-enoyloxymethoxy)benzoyl]oxy-9H-fluoren-2-yl] 4-(prop-2-enoyloxymethoxymethyl)benzoate
CID 59434431
[7-(2-fluoroprop-2-enoyloxy)-9-methyl-9H-fluoren-2-yl] 2-fluoroprop-2-enoate
CID 67472341
[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
[9-methyl-7-[[5-(6-prop-2-enoyloxyhexoxy)pyrimidin-2-yl]oxymethoxy]-9H-fluoren-2-yl] 5-(6-prop-2-enoyloxyhexoxy)pyrimidine-2-carboxylate
CID 59768861
methane;[4-[3-[[9-methyl-7-[3-[4-(2-methylprop-2-enoyloxymethoxy)phenyl]propanoyloxy]-9H-fluoren-2-yl]oxy]-3-oxopropyl]phenoxy]methyl 2-methylprop-2-enoate
CID 159257520
(3-ethyl-4-hydroxyphenyl) prop-2-enoate
CID 174614583
[7-[3-fluoro-4-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxycarbonyloxy]benzoyl]oxy-9-methyl-9H-fluoren-2-yl] 3-fluoro-4-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxycarbonyloxy]benzoate
CID 59434451
[4-[2-[3,5-di(prop-2-enoyloxy)phenyl]ethyl]phenyl] prop-2-enoate
CID 126633239
[4-[2-[6-[2-(4-prop-2-enoyloxyphenyl)ethyl]naphthalen-2-yl]ethyl]phenyl] prop-2-enoate
CID 121370037
[2-ethyl-4-[(E)-3-(4-prop-2-enoyloxyphenyl)prop-2-enoyl]oxyphenyl] 4-(2-oxobut-3-enyl)benzoate
CID 158117515
4-[4-[[9-methyl-7-(4-prop-2-enoyloxybutoxy)-9H-fluoren-2-yl]sulfanylcarbonyl]phenoxy]butyl prop-2-enoate
CID 155241489

Frequently Asked Questions

What is the IUPAC name of [9-methyl-7-(2-oxobut-3-enyl)-9H-fluoren-2-yl] prop-2-enoate?
The IUPAC name of [9-methyl-7-(2-oxobut-3-enyl)-9H-fluoren-2-yl] prop-2-enoate (CID 67472357) is [9-methyl-7-(2-oxobut-3-enyl)-9H-fluoren-2-yl] prop-2-enoate.
What is the SMILES notation for [9-methyl-7-(2-oxobut-3-enyl)-9H-fluoren-2-yl] prop-2-enoate?
The canonical SMILES for [9-methyl-7-(2-oxobut-3-enyl)-9H-fluoren-2-yl] prop-2-enoate is C=CC(=O)Cc1ccc2c(c1)C(C)c1cc(OC(=O)C=C)ccc1-2.
What is the InChIKey of [9-methyl-7-(2-oxobut-3-enyl)-9H-fluoren-2-yl] prop-2-enoate?
The InChIKey is RKZIQVBEKMYBEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O3/c1-4-15(22)10-14-6-8-17-18-9-7-16(24-21(23)5-2)12-20(18)13(3)19(17)11-14/h4-9,11-13H,1-2,10H2,3H3.
What are the key properties of [9-methyl-7-(2-oxobut-3-enyl)-9H-fluoren-2-yl] prop-2-enoate?
[9-methyl-7-(2-oxobut-3-enyl)-9H-fluoren-2-yl] prop-2-enoate has a molecular weight of 318.37 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [9-methyl-7-(2-oxobut-3-enyl)-9H-fluoren-2-yl] prop-2-enoate is sourced from PubChem (CID 67472357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).