5-[4-[4-(5-fluoropentyl)cyclohexyl]oxyphenyl]-6-(5-methyl-3-pyridinyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol

C34H40FNO2 — CID 145352151

IUPAC5-[4-[4-(5-fluoropentyl)cyclohexyl]oxyphenyl]-6-(5-methyl-3-pyridinyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol
SMILESCc1cncc(C2=C(c3ccc(OC4CCC(CCCCCF)CC4)cc3)c3ccc(O)cc3CCC2)c1
InChIInChI=1S/C34H40FNO2/c1-24-20-28(23-36-22-24)32-8-5-7-27-21-29(37)13-18-33(27)34(32)26-11-16-31(17-12-26)38-30-14-9-25(10-15-30)6-3-2-4-19-35/h11-13,16-18,20-23,25,30,37H,2-10,14-15,19H2,1H3
InChIKeyIDABEYROXSLIQT-UHFFFAOYSA-N
MW513.70 g/mol
LogP8.86
Rot. Bonds9

About 5-[4-[4-(5-fluoropentyl)cyclohexyl]oxyphenyl]-6-(5-methyl-3-pyridinyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol

5-[4-[4-(5-fluoropentyl)cyclohexyl]oxyphenyl]-6-(5-methyl-3-pyridinyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol (PubChem CID 145352151) has the molecular formula C34H40FNO2 and a molecular weight of 513.70 g/mol. Its IUPAC name is 5-[4-[4-(5-fluoropentyl)cyclohexyl]oxyphenyl]-6-(5-methyl-3-pyridinyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol.

Molecular Properties

Compound Name5-[4-[4-(5-fluoropentyl)cyclohexyl]oxyphenyl]-6-(5-methyl-3-pyridinyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol
PubChem CID145352151
Molecular FormulaC34H40FNO2
Molecular Weight513.70 g/mol
Exact Mass513.30
IUPAC Name5-[4-[4-(5-fluoropentyl)cyclohexyl]oxyphenyl]-6-(5-methyl-3-pyridinyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol
SMILESCc1cncc(C2=C(c3ccc(OC4CCC(CCCCCF)CC4)cc3)c3ccc(O)cc3CCC2)c1
InChIInChI=1S/C34H40FNO2/c1-24-20-28(23-36-22-24)32-8-5-7-27-21-29(37)13-18-33(27)34(32)26-11-16-31(17-12-26)38-30-14-9-25(10-15-30)6-3-2-4-19-35/h11-13,16-18,20-23,25,30,37H,2-10,14-15,19H2,1H3
InChIKeyIDABEYROXSLIQT-UHFFFAOYSA-N
XLogP8.86
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.70
LogP ≤ 58.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(5-fluoropentyl)cyclohexyl]oxyphenyl]-6-(5-methyl-3-pyridinyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol?
The IUPAC name of 5-[4-[4-(5-fluoropentyl)cyclohexyl]oxyphenyl]-6-(5-methyl-3-pyridinyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol (CID 145352151) is 5-[4-[4-(5-fluoropentyl)cyclohexyl]oxyphenyl]-6-(5-methyl-3-pyridinyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol.
What is the SMILES notation for 5-[4-[4-(5-fluoropentyl)cyclohexyl]oxyphenyl]-6-(5-methyl-3-pyridinyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol?
The canonical SMILES for 5-[4-[4-(5-fluoropentyl)cyclohexyl]oxyphenyl]-6-(5-methyl-3-pyridinyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol is Cc1cncc(C2=C(c3ccc(OC4CCC(CCCCCF)CC4)cc3)c3ccc(O)cc3CCC2)c1.
What is the InChIKey of 5-[4-[4-(5-fluoropentyl)cyclohexyl]oxyphenyl]-6-(5-methyl-3-pyridinyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol?
The InChIKey is IDABEYROXSLIQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40FNO2/c1-24-20-28(23-36-22-24)32-8-5-7-27-21-29(37)13-18-33(27)34(32)26-11-16-31(17-12-26)38-30-14-9-25(10-15-30)6-3-2-4-19-35/h11-13,16-18,20-23,25,30,37H,2-10,14-15,19H2,1H3.
What are the key properties of 5-[4-[4-(5-fluoropentyl)cyclohexyl]oxyphenyl]-6-(5-methyl-3-pyridinyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol?
5-[4-[4-(5-fluoropentyl)cyclohexyl]oxyphenyl]-6-(5-methyl-3-pyridinyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol has a molecular weight of 513.70 g/mol, XLogP of 8.86, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(5-fluoropentyl)cyclohexyl]oxyphenyl]-6-(5-methyl-3-pyridinyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol is sourced from PubChem (CID 145352151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).