6-[4-[11-[4-(6-ethoxy-1,7,8-trifluoronaphthalen-2-yl)cyclohexyl]oxy-6-(2-hydroxyethyl)undecoxy]cyclohexyl]-3,4,5-trifluoronaphthalen-2-ol

About 6-[4-[11-[4-(6-ethoxy-1,7,8-trifluoronaphthalen-2-yl)cyclohexyl]oxy-6-(2-hydroxyethyl)undecoxy]cyclohexyl]-3,4,5-trifluoronaphthalen-2-ol

6-[4-[11-[4-(6-ethoxy-1,7,8-trifluoronaphthalen-2-yl)cyclohexyl]oxy-6-(2-hydroxyethyl)undecoxy]cyclohexyl]-3,4,5-trifluoronaphthalen-2-ol (PubChem CID 134277309) has the molecular formula C47H58F6O5 and a molecular weight of 816.96 g/mol. Its IUPAC name is 6-[4-[11-[4-(6-ethoxy-1,7,8-trifluoronaphthalen-2-yl)cyclohexyl]oxy-6-(2-hydroxyethyl)undecoxy]cyclohexyl]-3,4,5-trifluoronaphthalen-2-ol.

Molecular Properties

Compound Name	6-[4-[11-[4-(6-ethoxy-1,7,8-trifluoronaphthalen-2-yl)cyclohexyl]oxy-6-(2-hydroxyethyl)undecoxy]cyclohexyl]-3,4,5-trifluoronaphthalen-2-ol
PubChem CID	134277309
Molecular Formula	C47H58F6O5
Molecular Weight	816.96 g/mol
Exact Mass	816.42
IUPAC Name	6-[4-[11-[4-(6-ethoxy-1,7,8-trifluoronaphthalen-2-yl)cyclohexyl]oxy-6-(2-hydroxyethyl)undecoxy]cyclohexyl]-3,4,5-trifluoronaphthalen-2-ol
SMILES	CCOc1cc2ccc(C3CCC(OCCCCCC(CCO)CCCCCOC4CCC(c5ccc6cc(O)c(F)c(F)c6c5F)CC4)CC3)c(F)c2c(F)c1F
InChI	InChI=1S/C47H58F6O5/c1-2-56-39-28-33-16-22-37(43(49)41(33)47(53)45(39)51)31-13-19-35(20-14-31)58-26-8-4-6-10-29(23-24-54)9-5-3-7-25-57-34-17-11-30(12-18-34)36-21-15-32-27-38(55)44(50)46(52)40(32)42(36)48/h15-16,21-22,27-31,34-35,54-55H,2-14,17-20,23-26H2,1H3
InChIKey	KLVSQMVHMBZOKT-UHFFFAOYSA-N
XLogP	12.84
TPSA	68.15 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	20
Heavy Atoms	58
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.96
LogP ≤ 5	12.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 6-[4-[11-[4-(6-ethoxy-1,7,8-trifluoronaphthalen-2-yl)cyclohexyl]oxy-6-(2-hydroxyethyl)undecoxy]cyclohexyl]-3,4,5-trifluoronaphthalen-2-ol?

The IUPAC name of 6-[4-[11-[4-(6-ethoxy-1,7,8-trifluoronaphthalen-2-yl)cyclohexyl]oxy-6-(2-hydroxyethyl)undecoxy]cyclohexyl]-3,4,5-trifluoronaphthalen-2-ol (CID 134277309) is 6-[4-[11-[4-(6-ethoxy-1,7,8-trifluoronaphthalen-2-yl)cyclohexyl]oxy-6-(2-hydroxyethyl)undecoxy]cyclohexyl]-3,4,5-trifluoronaphthalen-2-ol.

What is the SMILES notation for 6-[4-[11-[4-(6-ethoxy-1,7,8-trifluoronaphthalen-2-yl)cyclohexyl]oxy-6-(2-hydroxyethyl)undecoxy]cyclohexyl]-3,4,5-trifluoronaphthalen-2-ol?

The canonical SMILES for 6-[4-[11-[4-(6-ethoxy-1,7,8-trifluoronaphthalen-2-yl)cyclohexyl]oxy-6-(2-hydroxyethyl)undecoxy]cyclohexyl]-3,4,5-trifluoronaphthalen-2-ol is CCOc1cc2ccc(C3CCC(OCCCCCC(CCO)CCCCCOC4CCC(c5ccc6cc(O)c(F)c(F)c6c5F)CC4)CC3)c(F)c2c(F)c1F.

What is the InChIKey of 6-[4-[11-[4-(6-ethoxy-1,7,8-trifluoronaphthalen-2-yl)cyclohexyl]oxy-6-(2-hydroxyethyl)undecoxy]cyclohexyl]-3,4,5-trifluoronaphthalen-2-ol?

The InChIKey is KLVSQMVHMBZOKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H58F6O5/c1-2-56-39-28-33-16-22-37(43(49)41(33)47(53)45(39)51)31-13-19-35(20-14-31)58-26-8-4-6-10-29(23-24-54)9-5-3-7-25-57-34-17-11-30(12-18-34)36-21-15-32-27-38(55)44(50)46(52)40(32)42(36)48/h15-16,21-22,27-31,34-35,54-55H,2-14,17-20,23-26H2,1H3.

What are the key properties of 6-[4-[11-[4-(6-ethoxy-1,7,8-trifluoronaphthalen-2-yl)cyclohexyl]oxy-6-(2-hydroxyethyl)undecoxy]cyclohexyl]-3,4,5-trifluoronaphthalen-2-ol?

6-[4-[11-[4-(6-ethoxy-1,7,8-trifluoronaphthalen-2-yl)cyclohexyl]oxy-6-(2-hydroxyethyl)undecoxy]cyclohexyl]-3,4,5-trifluoronaphthalen-2-ol has a molecular weight of 816.96 g/mol, XLogP of 12.84, 20 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[11-[4-(6-ethoxy-1,7,8-trifluoronaphthalen-2-yl)cyclohexyl]oxy-6-(2-hydroxyethyl)undecoxy]cyclohexyl]-3,4,5-trifluoronaphthalen-2-ol is sourced from PubChem (CID 134277309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).