ethyl 2,2-difluoro-3-(9-methyl-5-oxo-11-phenyl-6H-benzo[a]fluoren-6a-yl)propanoate

C29H24F2O3 — CID 155934833

IUPACethyl 2,2-difluoro-3-(9-methyl-5-oxo-11-phenyl-6H-benzo[a]fluoren-6a-yl)propanoate
SMILESCCOC(=O)C(F)(F)CC12CC(=O)c3ccccc3C1=C(c1ccccc1)c1cc(C)ccc12
InChIInChI=1S/C29H24F2O3/c1-3-34-27(33)29(30,31)17-28-16-24(32)20-11-7-8-12-21(20)26(28)25(19-9-5-4-6-10-19)22-15-18(2)13-14-23(22)28/h4-15H,3,16-17H2,1-2H3
InChIKeyXWCYNMZIZUQSMN-UHFFFAOYSA-N
MW458.50 g/mol
LogP6.38
Rot. Bonds5

About ethyl 2,2-difluoro-3-(9-methyl-5-oxo-11-phenyl-6H-benzo[a]fluoren-6a-yl)propanoate

ethyl 2,2-difluoro-3-(9-methyl-5-oxo-11-phenyl-6H-benzo[a]fluoren-6a-yl)propanoate (PubChem CID 155934833) has the molecular formula C29H24F2O3 and a molecular weight of 458.50 g/mol. Its IUPAC name is ethyl 2,2-difluoro-3-(9-methyl-5-oxo-11-phenyl-6H-benzo[a]fluoren-6a-yl)propanoate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-3-(9-methyl-5-oxo-11-phenyl-6H-benzo[a]fluoren-6a-yl)propanoate
PubChem CID155934833
Molecular FormulaC29H24F2O3
Molecular Weight458.50 g/mol
Exact Mass458.17
IUPAC Nameethyl 2,2-difluoro-3-(9-methyl-5-oxo-11-phenyl-6H-benzo[a]fluoren-6a-yl)propanoate
SMILESCCOC(=O)C(F)(F)CC12CC(=O)c3ccccc3C1=C(c1ccccc1)c1cc(C)ccc12
InChIInChI=1S/C29H24F2O3/c1-3-34-27(33)29(30,31)17-28-16-24(32)20-11-7-8-12-21(20)26(28)25(19-9-5-4-6-10-19)22-15-18(2)13-14-23(22)28/h4-15H,3,16-17H2,1-2H3
InChIKeyXWCYNMZIZUQSMN-UHFFFAOYSA-N
XLogP6.38
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.50
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-3-(9-methyl-5-oxo-11-phenyl-6H-benzo[a]fluoren-6a-yl)propanoate?
The IUPAC name of ethyl 2,2-difluoro-3-(9-methyl-5-oxo-11-phenyl-6H-benzo[a]fluoren-6a-yl)propanoate (CID 155934833) is ethyl 2,2-difluoro-3-(9-methyl-5-oxo-11-phenyl-6H-benzo[a]fluoren-6a-yl)propanoate.
What is the SMILES notation for ethyl 2,2-difluoro-3-(9-methyl-5-oxo-11-phenyl-6H-benzo[a]fluoren-6a-yl)propanoate?
The canonical SMILES for ethyl 2,2-difluoro-3-(9-methyl-5-oxo-11-phenyl-6H-benzo[a]fluoren-6a-yl)propanoate is CCOC(=O)C(F)(F)CC12CC(=O)c3ccccc3C1=C(c1ccccc1)c1cc(C)ccc12.
What is the InChIKey of ethyl 2,2-difluoro-3-(9-methyl-5-oxo-11-phenyl-6H-benzo[a]fluoren-6a-yl)propanoate?
The InChIKey is XWCYNMZIZUQSMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F2O3/c1-3-34-27(33)29(30,31)17-28-16-24(32)20-11-7-8-12-21(20)26(28)25(19-9-5-4-6-10-19)22-15-18(2)13-14-23(22)28/h4-15H,3,16-17H2,1-2H3.
What are the key properties of ethyl 2,2-difluoro-3-(9-methyl-5-oxo-11-phenyl-6H-benzo[a]fluoren-6a-yl)propanoate?
ethyl 2,2-difluoro-3-(9-methyl-5-oxo-11-phenyl-6H-benzo[a]fluoren-6a-yl)propanoate has a molecular weight of 458.50 g/mol, XLogP of 6.38, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-3-(9-methyl-5-oxo-11-phenyl-6H-benzo[a]fluoren-6a-yl)propanoate is sourced from PubChem (CID 155934833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).