1-[4-(5-fluoropentyl)cyclohexyl]-4-[2-[4-[4-(1-methoxyethyl)cyclohexyl]phenyl]ethyl]benzene

C34H49FO — CID 70227021

IUPAC1-[4-(5-fluoropentyl)cyclohexyl]-4-[2-[4-[4-(1-methoxyethyl)cyclohexyl]phenyl]ethyl]benzene
SMILESCOC(C)C1CCC(c2ccc(CCc3ccc(C4CCC(CCCCCF)CC4)cc3)cc2)CC1
InChIInChI=1S/C34H49FO/c1-26(36-2)30-21-23-34(24-22-30)33-19-13-29(14-20-33)8-7-28-11-17-32(18-12-28)31-15-9-27(10-16-31)6-4-3-5-25-35/h11-14,17-20,26-27,30-31,34H,3-10,15-16,21-25H2,1-2H3
InChIKeyQPLJVNRLHPPYFT-UHFFFAOYSA-N
MW492.76 g/mol
LogP9.58
Rot. Bonds12

About 1-[4-(5-fluoropentyl)cyclohexyl]-4-[2-[4-[4-(1-methoxyethyl)cyclohexyl]phenyl]ethyl]benzene

1-[4-(5-fluoropentyl)cyclohexyl]-4-[2-[4-[4-(1-methoxyethyl)cyclohexyl]phenyl]ethyl]benzene (PubChem CID 70227021) has the molecular formula C34H49FO and a molecular weight of 492.76 g/mol. Its IUPAC name is 1-[4-(5-fluoropentyl)cyclohexyl]-4-[2-[4-[4-(1-methoxyethyl)cyclohexyl]phenyl]ethyl]benzene.

Molecular Properties

Compound Name1-[4-(5-fluoropentyl)cyclohexyl]-4-[2-[4-[4-(1-methoxyethyl)cyclohexyl]phenyl]ethyl]benzene
PubChem CID70227021
Molecular FormulaC34H49FO
Molecular Weight492.76 g/mol
Exact Mass492.38
IUPAC Name1-[4-(5-fluoropentyl)cyclohexyl]-4-[2-[4-[4-(1-methoxyethyl)cyclohexyl]phenyl]ethyl]benzene
SMILESCOC(C)C1CCC(c2ccc(CCc3ccc(C4CCC(CCCCCF)CC4)cc3)cc2)CC1
InChIInChI=1S/C34H49FO/c1-26(36-2)30-21-23-34(24-22-30)33-19-13-29(14-20-33)8-7-28-11-17-32(18-12-28)31-15-9-27(10-16-31)6-4-3-5-25-35/h11-14,17-20,26-27,30-31,34H,3-10,15-16,21-25H2,1-2H3
InChIKeyQPLJVNRLHPPYFT-UHFFFAOYSA-N
XLogP9.58
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.76
LogP ≤ 59.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1-[4-(5-fluoropentyl)cyclohexyl]-4-[2-[4-[4-(1-methoxyethyl)cyclohexyl]phenyl]ethyl]benzene?
The IUPAC name of 1-[4-(5-fluoropentyl)cyclohexyl]-4-[2-[4-[4-(1-methoxyethyl)cyclohexyl]phenyl]ethyl]benzene (CID 70227021) is 1-[4-(5-fluoropentyl)cyclohexyl]-4-[2-[4-[4-(1-methoxyethyl)cyclohexyl]phenyl]ethyl]benzene.
What is the SMILES notation for 1-[4-(5-fluoropentyl)cyclohexyl]-4-[2-[4-[4-(1-methoxyethyl)cyclohexyl]phenyl]ethyl]benzene?
The canonical SMILES for 1-[4-(5-fluoropentyl)cyclohexyl]-4-[2-[4-[4-(1-methoxyethyl)cyclohexyl]phenyl]ethyl]benzene is COC(C)C1CCC(c2ccc(CCc3ccc(C4CCC(CCCCCF)CC4)cc3)cc2)CC1.
What is the InChIKey of 1-[4-(5-fluoropentyl)cyclohexyl]-4-[2-[4-[4-(1-methoxyethyl)cyclohexyl]phenyl]ethyl]benzene?
The InChIKey is QPLJVNRLHPPYFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H49FO/c1-26(36-2)30-21-23-34(24-22-30)33-19-13-29(14-20-33)8-7-28-11-17-32(18-12-28)31-15-9-27(10-16-31)6-4-3-5-25-35/h11-14,17-20,26-27,30-31,34H,3-10,15-16,21-25H2,1-2H3.
What are the key properties of 1-[4-(5-fluoropentyl)cyclohexyl]-4-[2-[4-[4-(1-methoxyethyl)cyclohexyl]phenyl]ethyl]benzene?
1-[4-(5-fluoropentyl)cyclohexyl]-4-[2-[4-[4-(1-methoxyethyl)cyclohexyl]phenyl]ethyl]benzene has a molecular weight of 492.76 g/mol, XLogP of 9.58, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-fluoropentyl)cyclohexyl]-4-[2-[4-[4-(1-methoxyethyl)cyclohexyl]phenyl]ethyl]benzene is sourced from PubChem (CID 70227021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).