5-[4-[4-(5-fluoropentyl)cyclohexyl]oxyphenyl]-6-(2-methyl-1-benzothiophen-5-yl)-8,9-dihydro-7H-benzo[7]annulen-2-ol

C37H41FO2S — CID 130357490

IUPAC5-[4-[4-(5-fluoropentyl)cyclohexyl]oxyphenyl]-6-(2-methyl-1-benzothiophen-5-yl)-8,9-dihydro-7H-benzo[7]annulen-2-ol
SMILESCc1cc2cc(C3=C(c4ccc(OC5CCC(CCCCCF)CC5)cc4)c4ccc(O)cc4CCC3)ccc2s1
InChIInChI=1S/C37H41FO2S/c1-25-22-30-23-29(13-20-36(30)41-25)34-8-5-7-28-24-31(39)14-19-35(28)37(34)27-11-17-33(18-12-27)40-32-15-9-26(10-16-32)6-3-2-4-21-38/h11-14,17-20,22-24,26,32,39H,2-10,15-16,21H2,1H3
InChIKeyLQUCFUQKAQGEJX-UHFFFAOYSA-N
MW568.80 g/mol
LogP10.68
Rot. Bonds9

About 5-[4-[4-(5-fluoropentyl)cyclohexyl]oxyphenyl]-6-(2-methyl-1-benzothiophen-5-yl)-8,9-dihydro-7H-benzo[7]annulen-2-ol

5-[4-[4-(5-fluoropentyl)cyclohexyl]oxyphenyl]-6-(2-methyl-1-benzothiophen-5-yl)-8,9-dihydro-7H-benzo[7]annulen-2-ol (PubChem CID 130357490) has the molecular formula C37H41FO2S and a molecular weight of 568.80 g/mol. Its IUPAC name is 5-[4-[4-(5-fluoropentyl)cyclohexyl]oxyphenyl]-6-(2-methyl-1-benzothiophen-5-yl)-8,9-dihydro-7H-benzo[7]annulen-2-ol.

Molecular Properties

Compound Name5-[4-[4-(5-fluoropentyl)cyclohexyl]oxyphenyl]-6-(2-methyl-1-benzothiophen-5-yl)-8,9-dihydro-7H-benzo[7]annulen-2-ol
PubChem CID130357490
Molecular FormulaC37H41FO2S
Molecular Weight568.80 g/mol
Exact Mass568.28
IUPAC Name5-[4-[4-(5-fluoropentyl)cyclohexyl]oxyphenyl]-6-(2-methyl-1-benzothiophen-5-yl)-8,9-dihydro-7H-benzo[7]annulen-2-ol
SMILESCc1cc2cc(C3=C(c4ccc(OC5CCC(CCCCCF)CC5)cc4)c4ccc(O)cc4CCC3)ccc2s1
InChIInChI=1S/C37H41FO2S/c1-25-22-30-23-29(13-20-36(30)41-25)34-8-5-7-28-24-31(39)14-19-35(28)37(34)27-11-17-33(18-12-27)40-32-15-9-26(10-16-32)6-3-2-4-21-38/h11-14,17-20,22-24,26,32,39H,2-10,15-16,21H2,1H3
InChIKeyLQUCFUQKAQGEJX-UHFFFAOYSA-N
XLogP10.68
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.80
LogP ≤ 510.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'stilbene', '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-methyl-1-benzothiophen-5-yl)-8,9-dihydro-7H-benzo[7]annulen-2-ol?
The IUPAC name of 5-[4-[4-(5-fluoropentyl)cyclohexyl]oxyphenyl]-6-(2-methyl-1-benzothiophen-5-yl)-8,9-dihydro-7H-benzo[7]annulen-2-ol (CID 130357490) is 5-[4-[4-(5-fluoropentyl)cyclohexyl]oxyphenyl]-6-(2-methyl-1-benzothiophen-5-yl)-8,9-dihydro-7H-benzo[7]annulen-2-ol.
What is the SMILES notation for 5-[4-[4-(5-fluoropentyl)cyclohexyl]oxyphenyl]-6-(2-methyl-1-benzothiophen-5-yl)-8,9-dihydro-7H-benzo[7]annulen-2-ol?
The canonical SMILES for 5-[4-[4-(5-fluoropentyl)cyclohexyl]oxyphenyl]-6-(2-methyl-1-benzothiophen-5-yl)-8,9-dihydro-7H-benzo[7]annulen-2-ol is Cc1cc2cc(C3=C(c4ccc(OC5CCC(CCCCCF)CC5)cc4)c4ccc(O)cc4CCC3)ccc2s1.
What is the InChIKey of 5-[4-[4-(5-fluoropentyl)cyclohexyl]oxyphenyl]-6-(2-methyl-1-benzothiophen-5-yl)-8,9-dihydro-7H-benzo[7]annulen-2-ol?
The InChIKey is LQUCFUQKAQGEJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41FO2S/c1-25-22-30-23-29(13-20-36(30)41-25)34-8-5-7-28-24-31(39)14-19-35(28)37(34)27-11-17-33(18-12-27)40-32-15-9-26(10-16-32)6-3-2-4-21-38/h11-14,17-20,22-24,26,32,39H,2-10,15-16,21H2,1H3.
What are the key properties of 5-[4-[4-(5-fluoropentyl)cyclohexyl]oxyphenyl]-6-(2-methyl-1-benzothiophen-5-yl)-8,9-dihydro-7H-benzo[7]annulen-2-ol?
5-[4-[4-(5-fluoropentyl)cyclohexyl]oxyphenyl]-6-(2-methyl-1-benzothiophen-5-yl)-8,9-dihydro-7H-benzo[7]annulen-2-ol has a molecular weight of 568.80 g/mol, XLogP of 10.68, 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-(2-methyl-1-benzothiophen-5-yl)-8,9-dihydro-7H-benzo[7]annulen-2-ol is sourced from PubChem (CID 130357490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).