3-[4-[2-[9,9-difluoro-7-[2-[4-(1-prop-2-enoyloxypropoxy)phenyl]ethyl]fluoren-2-yl]ethyl]phenoxy]propyl prop-2-enoate

C41H40F2O6 — CID 23527449

IUPAC3-[4-[2-[9,9-difluoro-7-[2-[4-(1-prop-2-enoyloxypropoxy)phenyl]ethyl]fluoren-2-yl]ethyl]phenoxy]propyl prop-2-enoate
SMILESC=CC(=O)OCCCOc1ccc(CCc2ccc3c(c2)C(F)(F)c2cc(CCc4ccc(OC(CC)OC(=O)C=C)cc4)ccc2-3)cc1
InChIInChI=1S/C41H40F2O6/c1-4-38(44)47-25-7-24-46-32-18-12-28(13-19-32)8-10-30-16-22-34-35-23-17-31(27-37(35)41(42,43)36(34)26-30)11-9-29-14-20-33(21-15-29)48-40(6-3)49-39(45)5-2/h4-5,12-23,26-27,40H,1-2,6-11,24-25H2,3H3
InChIKeySZUDVPLNJMGYJE-UHFFFAOYSA-N
MW666.76 g/mol
LogP8.72
Rot. Bonds17

About 3-[4-[2-[9,9-difluoro-7-[2-[4-(1-prop-2-enoyloxypropoxy)phenyl]ethyl]fluoren-2-yl]ethyl]phenoxy]propyl prop-2-enoate

3-[4-[2-[9,9-difluoro-7-[2-[4-(1-prop-2-enoyloxypropoxy)phenyl]ethyl]fluoren-2-yl]ethyl]phenoxy]propyl prop-2-enoate (PubChem CID 23527449) has the molecular formula C41H40F2O6 and a molecular weight of 666.76 g/mol. Its IUPAC name is 3-[4-[2-[9,9-difluoro-7-[2-[4-(1-prop-2-enoyloxypropoxy)phenyl]ethyl]fluoren-2-yl]ethyl]phenoxy]propyl prop-2-enoate.

Molecular Properties

Compound Name3-[4-[2-[9,9-difluoro-7-[2-[4-(1-prop-2-enoyloxypropoxy)phenyl]ethyl]fluoren-2-yl]ethyl]phenoxy]propyl prop-2-enoate
PubChem CID23527449
Molecular FormulaC41H40F2O6
Molecular Weight666.76 g/mol
Exact Mass666.28
IUPAC Name3-[4-[2-[9,9-difluoro-7-[2-[4-(1-prop-2-enoyloxypropoxy)phenyl]ethyl]fluoren-2-yl]ethyl]phenoxy]propyl prop-2-enoate
SMILESC=CC(=O)OCCCOc1ccc(CCc2ccc3c(c2)C(F)(F)c2cc(CCc4ccc(OC(CC)OC(=O)C=C)cc4)ccc2-3)cc1
InChIInChI=1S/C41H40F2O6/c1-4-38(44)47-25-7-24-46-32-18-12-28(13-19-32)8-10-30-16-22-34-35-23-17-31(27-37(35)41(42,43)36(34)26-30)11-9-29-14-20-33(21-15-29)48-40(6-3)49-39(45)5-2/h4-5,12-23,26-27,40H,1-2,6-11,24-25H2,3H3
InChIKeySZUDVPLNJMGYJE-UHFFFAOYSA-N
XLogP8.72
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.76
LogP ≤ 58.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[4-[2-[9,9-difluoro-7-[2-[4-(1-prop-2-enoyloxypropoxy)phenyl]ethyl]fluoren-2-yl]ethyl]phenoxy]propyl prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[9,9-difluoro-7-[2-[4-(1-prop-2-enoyloxypropoxy)phenyl]ethyl]fluoren-2-yl]ethyl]phenoxy]propyl prop-2-enoate?
The IUPAC name of 3-[4-[2-[9,9-difluoro-7-[2-[4-(1-prop-2-enoyloxypropoxy)phenyl]ethyl]fluoren-2-yl]ethyl]phenoxy]propyl prop-2-enoate (CID 23527449) is 3-[4-[2-[9,9-difluoro-7-[2-[4-(1-prop-2-enoyloxypropoxy)phenyl]ethyl]fluoren-2-yl]ethyl]phenoxy]propyl prop-2-enoate.
What is the SMILES notation for 3-[4-[2-[9,9-difluoro-7-[2-[4-(1-prop-2-enoyloxypropoxy)phenyl]ethyl]fluoren-2-yl]ethyl]phenoxy]propyl prop-2-enoate?
The canonical SMILES for 3-[4-[2-[9,9-difluoro-7-[2-[4-(1-prop-2-enoyloxypropoxy)phenyl]ethyl]fluoren-2-yl]ethyl]phenoxy]propyl prop-2-enoate is C=CC(=O)OCCCOc1ccc(CCc2ccc3c(c2)C(F)(F)c2cc(CCc4ccc(OC(CC)OC(=O)C=C)cc4)ccc2-3)cc1.
What is the InChIKey of 3-[4-[2-[9,9-difluoro-7-[2-[4-(1-prop-2-enoyloxypropoxy)phenyl]ethyl]fluoren-2-yl]ethyl]phenoxy]propyl prop-2-enoate?
The InChIKey is SZUDVPLNJMGYJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40F2O6/c1-4-38(44)47-25-7-24-46-32-18-12-28(13-19-32)8-10-30-16-22-34-35-23-17-31(27-37(35)41(42,43)36(34)26-30)11-9-29-14-20-33(21-15-29)48-40(6-3)49-39(45)5-2/h4-5,12-23,26-27,40H,1-2,6-11,24-25H2,3H3.
What are the key properties of 3-[4-[2-[9,9-difluoro-7-[2-[4-(1-prop-2-enoyloxypropoxy)phenyl]ethyl]fluoren-2-yl]ethyl]phenoxy]propyl prop-2-enoate?
3-[4-[2-[9,9-difluoro-7-[2-[4-(1-prop-2-enoyloxypropoxy)phenyl]ethyl]fluoren-2-yl]ethyl]phenoxy]propyl prop-2-enoate has a molecular weight of 666.76 g/mol, XLogP of 8.72, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[9,9-difluoro-7-[2-[4-(1-prop-2-enoyloxypropoxy)phenyl]ethyl]fluoren-2-yl]ethyl]phenoxy]propyl prop-2-enoate is sourced from PubChem (CID 23527449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).