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

C34H40FNO3 — CID 163943596

IUPAC5-[4-[4-(5-fluoropentyl)cyclohexyl]oxyphenyl]-6-(2-methoxy-4-pyridinyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol
SMILESCOc1cc(C2=C(c3ccc(OC4CCC(CCCCCF)CC4)cc3)c3ccc(O)cc3CCC2)ccn1
InChIInChI=1S/C34H40FNO3/c1-38-33-23-27(19-21-36-33)31-8-5-7-26-22-28(37)13-18-32(26)34(31)25-11-16-30(17-12-25)39-29-14-9-24(10-15-29)6-3-2-4-20-35/h11-13,16-19,21-24,29,37H,2-10,14-15,20H2,1H3
InChIKeyRTEBTKHLZXYSIY-UHFFFAOYSA-N
MW529.70 g/mol
LogP8.56
Rot. Bonds10

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

5-[4-[4-(5-fluoropentyl)cyclohexyl]oxyphenyl]-6-(2-methoxy-4-pyridinyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol (PubChem CID 163943596) has the molecular formula C34H40FNO3 and a molecular weight of 529.70 g/mol. Its IUPAC name is 5-[4-[4-(5-fluoropentyl)cyclohexyl]oxyphenyl]-6-(2-methoxy-4-pyridinyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol.

Molecular Properties

Compound Name5-[4-[4-(5-fluoropentyl)cyclohexyl]oxyphenyl]-6-(2-methoxy-4-pyridinyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol
PubChem CID163943596
Molecular FormulaC34H40FNO3
Molecular Weight529.70 g/mol
Exact Mass529.30
IUPAC Name5-[4-[4-(5-fluoropentyl)cyclohexyl]oxyphenyl]-6-(2-methoxy-4-pyridinyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol
SMILESCOc1cc(C2=C(c3ccc(OC4CCC(CCCCCF)CC4)cc3)c3ccc(O)cc3CCC2)ccn1
InChIInChI=1S/C34H40FNO3/c1-38-33-23-27(19-21-36-33)31-8-5-7-26-22-28(37)13-18-32(26)34(31)25-11-16-30(17-12-25)39-29-14-9-24(10-15-29)6-3-2-4-20-35/h11-13,16-19,21-24,29,37H,2-10,14-15,20H2,1H3
InChIKeyRTEBTKHLZXYSIY-UHFFFAOYSA-N
XLogP8.56
TPSA51.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.70
LogP ≤ 58.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2-methoxy-4-pyridinyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol?
The IUPAC name of 5-[4-[4-(5-fluoropentyl)cyclohexyl]oxyphenyl]-6-(2-methoxy-4-pyridinyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol (CID 163943596) is 5-[4-[4-(5-fluoropentyl)cyclohexyl]oxyphenyl]-6-(2-methoxy-4-pyridinyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol.
What is the SMILES notation for 5-[4-[4-(5-fluoropentyl)cyclohexyl]oxyphenyl]-6-(2-methoxy-4-pyridinyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol?
The canonical SMILES for 5-[4-[4-(5-fluoropentyl)cyclohexyl]oxyphenyl]-6-(2-methoxy-4-pyridinyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol is COc1cc(C2=C(c3ccc(OC4CCC(CCCCCF)CC4)cc3)c3ccc(O)cc3CCC2)ccn1.
What is the InChIKey of 5-[4-[4-(5-fluoropentyl)cyclohexyl]oxyphenyl]-6-(2-methoxy-4-pyridinyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol?
The InChIKey is RTEBTKHLZXYSIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40FNO3/c1-38-33-23-27(19-21-36-33)31-8-5-7-26-22-28(37)13-18-32(26)34(31)25-11-16-30(17-12-25)39-29-14-9-24(10-15-29)6-3-2-4-20-35/h11-13,16-19,21-24,29,37H,2-10,14-15,20H2,1H3.
What are the key properties of 5-[4-[4-(5-fluoropentyl)cyclohexyl]oxyphenyl]-6-(2-methoxy-4-pyridinyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol?
5-[4-[4-(5-fluoropentyl)cyclohexyl]oxyphenyl]-6-(2-methoxy-4-pyridinyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol has a molecular weight of 529.70 g/mol, XLogP of 8.56, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(5-fluoropentyl)cyclohexyl]oxyphenyl]-6-(2-methoxy-4-pyridinyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol is sourced from PubChem (CID 163943596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).