6-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]-5-[[4-[4-[4-[(6-propylcyclohexa-2,4-dien-1-yl)methyl]piperidin-1-yl]butyl]cyclohexa-1,5-dien-1-yl]methyl]-3,4,4a,5,6,7,8,9-octahydro-2H-benzo[7]annulen-2-ol

C44H64FNO — CID 142017587

IUPAC6-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]-5-[[4-[4-[4-[(6-propylcyclohexa-2,4-dien-1-yl)methyl]piperidin-1-yl]butyl]cyclohexa-1,5-dien-1-yl]methyl]-3,4,4a,5,6,7,8,9-octahydro-2H-benzo[7]annulen-2-ol
SMILESCCCC1C=CC=CC1CC1CCN(CCCCC2C=CC(CC3C(CC4=CC=C(F)CC4)CCCC4=CC(O)CCC43)=CC2)CC1
InChIInChI=1S/C44H64FNO/c1-2-8-37-10-3-4-11-38(37)29-36-24-27-46(28-25-36)26-6-5-9-33-14-16-35(17-15-33)31-44-39(30-34-18-20-41(45)21-19-34)12-7-13-40-32-42(47)22-23-43(40)44/h3-4,10-11,14,16-18,20,32-33,36-39,42-44,47H,2,5-9,12-13,15,19,21-31H2,1H3
InChIKeyXBOARJXIPWKXLP-UHFFFAOYSA-N
MW642.00 g/mol
LogP11.39
Rot. Bonds13

About 6-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]-5-[[4-[4-[4-[(6-propylcyclohexa-2,4-dien-1-yl)methyl]piperidin-1-yl]butyl]cyclohexa-1,5-dien-1-yl]methyl]-3,4,4a,5,6,7,8,9-octahydro-2H-benzo[7]annulen-2-ol

6-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]-5-[[4-[4-[4-[(6-propylcyclohexa-2,4-dien-1-yl)methyl]piperidin-1-yl]butyl]cyclohexa-1,5-dien-1-yl]methyl]-3,4,4a,5,6,7,8,9-octahydro-2H-benzo[7]annulen-2-ol (PubChem CID 142017587) has the molecular formula C44H64FNO and a molecular weight of 642.00 g/mol. Its IUPAC name is 6-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]-5-[[4-[4-[4-[(6-propylcyclohexa-2,4-dien-1-yl)methyl]piperidin-1-yl]butyl]cyclohexa-1,5-dien-1-yl]methyl]-3,4,4a,5,6,7,8,9-octahydro-2H-benzo[7]annulen-2-ol.

Molecular Properties

Compound Name6-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]-5-[[4-[4-[4-[(6-propylcyclohexa-2,4-dien-1-yl)methyl]piperidin-1-yl]butyl]cyclohexa-1,5-dien-1-yl]methyl]-3,4,4a,5,6,7,8,9-octahydro-2H-benzo[7]annulen-2-ol
PubChem CID142017587
Molecular FormulaC44H64FNO
Molecular Weight642.00 g/mol
Exact Mass641.50
IUPAC Name6-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]-5-[[4-[4-[4-[(6-propylcyclohexa-2,4-dien-1-yl)methyl]piperidin-1-yl]butyl]cyclohexa-1,5-dien-1-yl]methyl]-3,4,4a,5,6,7,8,9-octahydro-2H-benzo[7]annulen-2-ol
SMILESCCCC1C=CC=CC1CC1CCN(CCCCC2C=CC(CC3C(CC4=CC=C(F)CC4)CCCC4=CC(O)CCC43)=CC2)CC1
InChIInChI=1S/C44H64FNO/c1-2-8-37-10-3-4-11-38(37)29-36-24-27-46(28-25-36)26-6-5-9-33-14-16-35(17-15-33)31-44-39(30-34-18-20-41(45)21-19-34)12-7-13-40-32-42(47)22-23-43(40)44/h3-4,10-11,14,16-18,20,32-33,36-39,42-44,47H,2,5-9,12-13,15,19,21-31H2,1H3
InChIKeyXBOARJXIPWKXLP-UHFFFAOYSA-N
XLogP11.39
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.00
LogP ≤ 511.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]-5-[[4-[4-[4-[(6-propylcyclohexa-2,4-dien-1-yl)methyl]piperidin-1-yl]butyl]cyclohexa-1,5-dien-1-yl]methyl]-3,4,4a,5,6,7,8,9-octahydro-2H-benzo[7]annulen-2-ol with MolForge

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Related Compounds

1-[3-(7-Cyclohexyl-3-methyl-2-methylidene-1,3,4,4a,5,6,7,8,9,9a-decahydrobenzo[7]annulen-4-yl)-4-methylcyclohexyl]-2-[4-[(1-methylpiperidin-4-yl)methyl]-5-(trifluoromethyl)cyclohex-2-en-1-yl]ethanol
CID 123161617
3-[4-(Cyclohexa-1,3-dien-1-ylmethyl)piperidin-1-yl]-1-(cyclohexen-1-yl)propan-1-ol
CID 142000888
5-[(Z)-2-cyclohexa-1,5-dien-1-yl-1-[4-(1-ethylpiperidin-4-yl)cyclohexa-1,3-dien-1-yl]-5-hydroxypent-1-enyl]cyclohepta-1,3,6-trien-1-ol
CID 167028383

Frequently Asked Questions

What is the IUPAC name of 6-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]-5-[[4-[4-[4-[(6-propylcyclohexa-2,4-dien-1-yl)methyl]piperidin-1-yl]butyl]cyclohexa-1,5-dien-1-yl]methyl]-3,4,4a,5,6,7,8,9-octahydro-2H-benzo[7]annulen-2-ol?
The IUPAC name of 6-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]-5-[[4-[4-[4-[(6-propylcyclohexa-2,4-dien-1-yl)methyl]piperidin-1-yl]butyl]cyclohexa-1,5-dien-1-yl]methyl]-3,4,4a,5,6,7,8,9-octahydro-2H-benzo[7]annulen-2-ol (CID 142017587) is 6-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]-5-[[4-[4-[4-[(6-propylcyclohexa-2,4-dien-1-yl)methyl]piperidin-1-yl]butyl]cyclohexa-1,5-dien-1-yl]methyl]-3,4,4a,5,6,7,8,9-octahydro-2H-benzo[7]annulen-2-ol.
What is the SMILES notation for 6-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]-5-[[4-[4-[4-[(6-propylcyclohexa-2,4-dien-1-yl)methyl]piperidin-1-yl]butyl]cyclohexa-1,5-dien-1-yl]methyl]-3,4,4a,5,6,7,8,9-octahydro-2H-benzo[7]annulen-2-ol?
The canonical SMILES for 6-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]-5-[[4-[4-[4-[(6-propylcyclohexa-2,4-dien-1-yl)methyl]piperidin-1-yl]butyl]cyclohexa-1,5-dien-1-yl]methyl]-3,4,4a,5,6,7,8,9-octahydro-2H-benzo[7]annulen-2-ol is CCCC1C=CC=CC1CC1CCN(CCCCC2C=CC(CC3C(CC4=CC=C(F)CC4)CCCC4=CC(O)CCC43)=CC2)CC1.
What is the InChIKey of 6-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]-5-[[4-[4-[4-[(6-propylcyclohexa-2,4-dien-1-yl)methyl]piperidin-1-yl]butyl]cyclohexa-1,5-dien-1-yl]methyl]-3,4,4a,5,6,7,8,9-octahydro-2H-benzo[7]annulen-2-ol?
The InChIKey is XBOARJXIPWKXLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H64FNO/c1-2-8-37-10-3-4-11-38(37)29-36-24-27-46(28-25-36)26-6-5-9-33-14-16-35(17-15-33)31-44-39(30-34-18-20-41(45)21-19-34)12-7-13-40-32-42(47)22-23-43(40)44/h3-4,10-11,14,16-18,20,32-33,36-39,42-44,47H,2,5-9,12-13,15,19,21-31H2,1H3.
What are the key properties of 6-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]-5-[[4-[4-[4-[(6-propylcyclohexa-2,4-dien-1-yl)methyl]piperidin-1-yl]butyl]cyclohexa-1,5-dien-1-yl]methyl]-3,4,4a,5,6,7,8,9-octahydro-2H-benzo[7]annulen-2-ol?
6-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]-5-[[4-[4-[4-[(6-propylcyclohexa-2,4-dien-1-yl)methyl]piperidin-1-yl]butyl]cyclohexa-1,5-dien-1-yl]methyl]-3,4,4a,5,6,7,8,9-octahydro-2H-benzo[7]annulen-2-ol has a molecular weight of 642.00 g/mol, XLogP of 11.39, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]-5-[[4-[4-[4-[(6-propylcyclohexa-2,4-dien-1-yl)methyl]piperidin-1-yl]butyl]cyclohexa-1,5-dien-1-yl]methyl]-3,4,4a,5,6,7,8,9-octahydro-2H-benzo[7]annulen-2-ol is sourced from PubChem (CID 142017587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).