1-[4-[3-(2-fluorophenyl)-6-[4-(4-hexoxyphenyl)phenyl]benzo[f]chromen-3-yl]phenyl]pyrrolidine

C47H44FNO2 — CID 59439844

IUPAC1-[4-[3-(2-fluorophenyl)-6-[4-(4-hexoxyphenyl)phenyl]benzo[f]chromen-3-yl]phenyl]pyrrolidine
SMILESCCCCCCOc1ccc(-c2ccc(-c3cc4c(c5ccccc35)C=CC(c3ccc(N5CCCC5)cc3)(c3ccccc3F)O4)cc2)cc1
InChIInChI=1S/C47H44FNO2/c1-2-3-4-11-32-50-39-26-20-35(21-27-39)34-16-18-36(19-17-34)43-33-46-42(40-12-5-6-13-41(40)43)28-29-47(51-46,44-14-7-8-15-45(44)48)37-22-24-38(25-23-37)49-30-9-10-31-49/h5-8,12-29,33H,2-4,9-11,30-32H2,1H3
InChIKeyVUZRIDJHQKXHGD-UHFFFAOYSA-N
MW673.87 g/mol
LogP12.22
Rot. Bonds11

About 1-[4-[3-(2-fluorophenyl)-6-[4-(4-hexoxyphenyl)phenyl]benzo[f]chromen-3-yl]phenyl]pyrrolidine

1-[4-[3-(2-fluorophenyl)-6-[4-(4-hexoxyphenyl)phenyl]benzo[f]chromen-3-yl]phenyl]pyrrolidine (PubChem CID 59439844) has the molecular formula C47H44FNO2 and a molecular weight of 673.87 g/mol. Its IUPAC name is 1-[4-[3-(2-fluorophenyl)-6-[4-(4-hexoxyphenyl)phenyl]benzo[f]chromen-3-yl]phenyl]pyrrolidine.

Molecular Properties

Compound Name1-[4-[3-(2-fluorophenyl)-6-[4-(4-hexoxyphenyl)phenyl]benzo[f]chromen-3-yl]phenyl]pyrrolidine
PubChem CID59439844
Molecular FormulaC47H44FNO2
Molecular Weight673.87 g/mol
Exact Mass673.34
IUPAC Name1-[4-[3-(2-fluorophenyl)-6-[4-(4-hexoxyphenyl)phenyl]benzo[f]chromen-3-yl]phenyl]pyrrolidine
SMILESCCCCCCOc1ccc(-c2ccc(-c3cc4c(c5ccccc35)C=CC(c3ccc(N5CCCC5)cc3)(c3ccccc3F)O4)cc2)cc1
InChIInChI=1S/C47H44FNO2/c1-2-3-4-11-32-50-39-26-20-35(21-27-39)34-16-18-36(19-17-34)43-33-46-42(40-12-5-6-13-41(40)43)28-29-47(51-46,44-14-7-8-15-45(44)48)37-22-24-38(25-23-37)49-30-9-10-31-49/h5-8,12-29,33H,2-4,9-11,30-32H2,1H3
InChIKeyVUZRIDJHQKXHGD-UHFFFAOYSA-N
XLogP12.22
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.87
LogP ≤ 512.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(2-fluorophenyl)-6-[4-(4-hexoxyphenyl)phenyl]benzo[f]chromen-3-yl]phenyl]pyrrolidine?
The IUPAC name of 1-[4-[3-(2-fluorophenyl)-6-[4-(4-hexoxyphenyl)phenyl]benzo[f]chromen-3-yl]phenyl]pyrrolidine (CID 59439844) is 1-[4-[3-(2-fluorophenyl)-6-[4-(4-hexoxyphenyl)phenyl]benzo[f]chromen-3-yl]phenyl]pyrrolidine.
What is the SMILES notation for 1-[4-[3-(2-fluorophenyl)-6-[4-(4-hexoxyphenyl)phenyl]benzo[f]chromen-3-yl]phenyl]pyrrolidine?
The canonical SMILES for 1-[4-[3-(2-fluorophenyl)-6-[4-(4-hexoxyphenyl)phenyl]benzo[f]chromen-3-yl]phenyl]pyrrolidine is CCCCCCOc1ccc(-c2ccc(-c3cc4c(c5ccccc35)C=CC(c3ccc(N5CCCC5)cc3)(c3ccccc3F)O4)cc2)cc1.
What is the InChIKey of 1-[4-[3-(2-fluorophenyl)-6-[4-(4-hexoxyphenyl)phenyl]benzo[f]chromen-3-yl]phenyl]pyrrolidine?
The InChIKey is VUZRIDJHQKXHGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H44FNO2/c1-2-3-4-11-32-50-39-26-20-35(21-27-39)34-16-18-36(19-17-34)43-33-46-42(40-12-5-6-13-41(40)43)28-29-47(51-46,44-14-7-8-15-45(44)48)37-22-24-38(25-23-37)49-30-9-10-31-49/h5-8,12-29,33H,2-4,9-11,30-32H2,1H3.
What are the key properties of 1-[4-[3-(2-fluorophenyl)-6-[4-(4-hexoxyphenyl)phenyl]benzo[f]chromen-3-yl]phenyl]pyrrolidine?
1-[4-[3-(2-fluorophenyl)-6-[4-(4-hexoxyphenyl)phenyl]benzo[f]chromen-3-yl]phenyl]pyrrolidine has a molecular weight of 673.87 g/mol, XLogP of 12.22, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(2-fluorophenyl)-6-[4-(4-hexoxyphenyl)phenyl]benzo[f]chromen-3-yl]phenyl]pyrrolidine is sourced from PubChem (CID 59439844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).