6-(4-fluorophenyl)-5-[5-[(2R)-2-pentylpyrrolidin-1-yl]pentyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol

C31H42FNO — CID 144798218

IUPAC6-(4-fluorophenyl)-5-[5-[(2R)-2-pentylpyrrolidin-1-yl]pentyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol
SMILESCCCCC[C@@H]1CCCN1CCCCCC1=C(c2ccc(F)cc2)CCCc2cc(O)ccc21
InChIInChI=1S/C31H42FNO/c1-2-3-5-11-27-12-9-22-33(27)21-7-4-6-13-31-29(24-15-17-26(32)18-16-24)14-8-10-25-23-28(34)19-20-30(25)31/h15-20,23,27,34H,2-14,21-22H2,1H3/t27-/m1/s1
InChIKeyGJIBYUZWTZMHMM-HHHXNRCGSA-N
MW463.68 g/mol
LogP8.38
Rot. Bonds11

About 6-(4-fluorophenyl)-5-[5-[(2R)-2-pentylpyrrolidin-1-yl]pentyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol

6-(4-fluorophenyl)-5-[5-[(2R)-2-pentylpyrrolidin-1-yl]pentyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol (PubChem CID 144798218) has the molecular formula C31H42FNO and a molecular weight of 463.68 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-5-[5-[(2R)-2-pentylpyrrolidin-1-yl]pentyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol.

Molecular Properties

Compound Name6-(4-fluorophenyl)-5-[5-[(2R)-2-pentylpyrrolidin-1-yl]pentyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol
PubChem CID144798218
Molecular FormulaC31H42FNO
Molecular Weight463.68 g/mol
Exact Mass463.33
IUPAC Name6-(4-fluorophenyl)-5-[5-[(2R)-2-pentylpyrrolidin-1-yl]pentyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol
SMILESCCCCC[C@@H]1CCCN1CCCCCC1=C(c2ccc(F)cc2)CCCc2cc(O)ccc21
InChIInChI=1S/C31H42FNO/c1-2-3-5-11-27-12-9-22-33(27)21-7-4-6-13-31-29(24-15-17-26(32)18-16-24)14-8-10-25-23-28(34)19-20-30(25)31/h15-20,23,27,34H,2-14,21-22H2,1H3/t27-/m1/s1
InChIKeyGJIBYUZWTZMHMM-HHHXNRCGSA-N
XLogP8.38
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.68
LogP ≤ 58.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-(4-fluorophenyl)-5-[5-[(2R)-2-pentylpyrrolidin-1-yl]pentyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol 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 6-(4-fluorophenyl)-5-[5-[(2R)-2-pentylpyrrolidin-1-yl]pentyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?
The IUPAC name of 6-(4-fluorophenyl)-5-[5-[(2R)-2-pentylpyrrolidin-1-yl]pentyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol (CID 144798218) is 6-(4-fluorophenyl)-5-[5-[(2R)-2-pentylpyrrolidin-1-yl]pentyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol.
What is the SMILES notation for 6-(4-fluorophenyl)-5-[5-[(2R)-2-pentylpyrrolidin-1-yl]pentyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?
The canonical SMILES for 6-(4-fluorophenyl)-5-[5-[(2R)-2-pentylpyrrolidin-1-yl]pentyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol is CCCCC[C@@H]1CCCN1CCCCCC1=C(c2ccc(F)cc2)CCCc2cc(O)ccc21.
What is the InChIKey of 6-(4-fluorophenyl)-5-[5-[(2R)-2-pentylpyrrolidin-1-yl]pentyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?
The InChIKey is GJIBYUZWTZMHMM-HHHXNRCGSA-N. The full InChI is InChI=1S/C31H42FNO/c1-2-3-5-11-27-12-9-22-33(27)21-7-4-6-13-31-29(24-15-17-26(32)18-16-24)14-8-10-25-23-28(34)19-20-30(25)31/h15-20,23,27,34H,2-14,21-22H2,1H3/t27-/m1/s1.
What are the key properties of 6-(4-fluorophenyl)-5-[5-[(2R)-2-pentylpyrrolidin-1-yl]pentyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?
6-(4-fluorophenyl)-5-[5-[(2R)-2-pentylpyrrolidin-1-yl]pentyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol has a molecular weight of 463.68 g/mol, XLogP of 8.38, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)-5-[5-[(2R)-2-pentylpyrrolidin-1-yl]pentyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol is sourced from PubChem (CID 144798218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).