5-[2-[9-methyl-9-(trifluoromethyl)fluoren-2-yl]-9-(5-prop-2-enoyloxypentyl)fluoren-9-yl]pentyl prop-2-enoate

C44H43F3O4 — CID 134419466

IUPAC5-[2-[9-methyl-9-(trifluoromethyl)fluoren-2-yl]-9-(5-prop-2-enoyloxypentyl)fluoren-9-yl]pentyl prop-2-enoate
SMILESC=CC(=O)OCCCCCC1(CCCCCOC(=O)C=C)c2ccccc2-c2ccc(-c3ccc4c(c3)C(C)(C(F)(F)F)c3ccccc3-4)cc21
InChIInChI=1S/C44H43F3O4/c1-4-40(48)50-26-14-6-12-24-43(25-13-7-15-27-51-41(49)5-2)37-19-11-9-17-33(37)35-23-21-31(29-39(35)43)30-20-22-34-32-16-8-10-18-36(32)42(3,38(34)28-30)44(45,46)47/h4-5,8-11,16-23,28-29H,1-2,6-7,12-15,24-27H2,3H3
InChIKeyBWBMBZIAZLTZEW-UHFFFAOYSA-N
MW692.82 g/mol
LogP11.05
Rot. Bonds15

About 5-[2-[9-methyl-9-(trifluoromethyl)fluoren-2-yl]-9-(5-prop-2-enoyloxypentyl)fluoren-9-yl]pentyl prop-2-enoate

5-[2-[9-methyl-9-(trifluoromethyl)fluoren-2-yl]-9-(5-prop-2-enoyloxypentyl)fluoren-9-yl]pentyl prop-2-enoate (PubChem CID 134419466) has the molecular formula C44H43F3O4 and a molecular weight of 692.82 g/mol. Its IUPAC name is 5-[2-[9-methyl-9-(trifluoromethyl)fluoren-2-yl]-9-(5-prop-2-enoyloxypentyl)fluoren-9-yl]pentyl prop-2-enoate.

Molecular Properties

Compound Name5-[2-[9-methyl-9-(trifluoromethyl)fluoren-2-yl]-9-(5-prop-2-enoyloxypentyl)fluoren-9-yl]pentyl prop-2-enoate
PubChem CID134419466
Molecular FormulaC44H43F3O4
Molecular Weight692.82 g/mol
Exact Mass692.31
IUPAC Name5-[2-[9-methyl-9-(trifluoromethyl)fluoren-2-yl]-9-(5-prop-2-enoyloxypentyl)fluoren-9-yl]pentyl prop-2-enoate
SMILESC=CC(=O)OCCCCCC1(CCCCCOC(=O)C=C)c2ccccc2-c2ccc(-c3ccc4c(c3)C(C)(C(F)(F)F)c3ccccc3-4)cc21
InChIInChI=1S/C44H43F3O4/c1-4-40(48)50-26-14-6-12-24-43(25-13-7-15-27-51-41(49)5-2)37-19-11-9-17-33(37)35-23-21-31(29-39(35)43)30-20-22-34-32-16-8-10-18-36(32)42(3,38(34)28-30)44(45,46)47/h4-5,8-11,16-23,28-29H,1-2,6-7,12-15,24-27H2,3H3
InChIKeyBWBMBZIAZLTZEW-UHFFFAOYSA-N
XLogP11.05
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.82
LogP ≤ 511.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[9-methyl-9-(trifluoromethyl)fluoren-2-yl]-9-(5-prop-2-enoyloxypentyl)fluoren-9-yl]pentyl prop-2-enoate?
The IUPAC name of 5-[2-[9-methyl-9-(trifluoromethyl)fluoren-2-yl]-9-(5-prop-2-enoyloxypentyl)fluoren-9-yl]pentyl prop-2-enoate (CID 134419466) is 5-[2-[9-methyl-9-(trifluoromethyl)fluoren-2-yl]-9-(5-prop-2-enoyloxypentyl)fluoren-9-yl]pentyl prop-2-enoate.
What is the SMILES notation for 5-[2-[9-methyl-9-(trifluoromethyl)fluoren-2-yl]-9-(5-prop-2-enoyloxypentyl)fluoren-9-yl]pentyl prop-2-enoate?
The canonical SMILES for 5-[2-[9-methyl-9-(trifluoromethyl)fluoren-2-yl]-9-(5-prop-2-enoyloxypentyl)fluoren-9-yl]pentyl prop-2-enoate is C=CC(=O)OCCCCCC1(CCCCCOC(=O)C=C)c2ccccc2-c2ccc(-c3ccc4c(c3)C(C)(C(F)(F)F)c3ccccc3-4)cc21.
What is the InChIKey of 5-[2-[9-methyl-9-(trifluoromethyl)fluoren-2-yl]-9-(5-prop-2-enoyloxypentyl)fluoren-9-yl]pentyl prop-2-enoate?
The InChIKey is BWBMBZIAZLTZEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H43F3O4/c1-4-40(48)50-26-14-6-12-24-43(25-13-7-15-27-51-41(49)5-2)37-19-11-9-17-33(37)35-23-21-31(29-39(35)43)30-20-22-34-32-16-8-10-18-36(32)42(3,38(34)28-30)44(45,46)47/h4-5,8-11,16-23,28-29H,1-2,6-7,12-15,24-27H2,3H3.
What are the key properties of 5-[2-[9-methyl-9-(trifluoromethyl)fluoren-2-yl]-9-(5-prop-2-enoyloxypentyl)fluoren-9-yl]pentyl prop-2-enoate?
5-[2-[9-methyl-9-(trifluoromethyl)fluoren-2-yl]-9-(5-prop-2-enoyloxypentyl)fluoren-9-yl]pentyl prop-2-enoate has a molecular weight of 692.82 g/mol, XLogP of 11.05, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[9-methyl-9-(trifluoromethyl)fluoren-2-yl]-9-(5-prop-2-enoyloxypentyl)fluoren-9-yl]pentyl prop-2-enoate is sourced from PubChem (CID 134419466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).