1-[2-[4-(6-fluorohex-3-enyl)cyclohexyl]ethyl]-4-[4-(2-methoxyethyl)phenyl]benzene

C29H39FO — CID 54002608

IUPAC1-[2-[4-(6-fluorohex-3-enyl)cyclohexyl]ethyl]-4-[4-(2-methoxyethyl)phenyl]benzene
SMILESCOCCc1ccc(-c2ccc(CCC3CCC(CCC=CCCF)CC3)cc2)cc1
InChIInChI=1S/C29H39FO/c1-31-23-21-27-15-19-29(20-16-27)28-17-13-26(14-18-28)12-11-25-9-7-24(8-10-25)6-4-2-3-5-22-30/h2-3,13-20,24-25H,4-12,21-23H2,1H3
InChIKeyKMRDQKJJTZOFCT-UHFFFAOYSA-N
MW422.63 g/mol
LogP7.98
Rot. Bonds12

About 1-[2-[4-(6-fluorohex-3-enyl)cyclohexyl]ethyl]-4-[4-(2-methoxyethyl)phenyl]benzene

1-[2-[4-(6-fluorohex-3-enyl)cyclohexyl]ethyl]-4-[4-(2-methoxyethyl)phenyl]benzene (PubChem CID 54002608) has the molecular formula C29H39FO and a molecular weight of 422.63 g/mol. Its IUPAC name is 1-[2-[4-(6-fluorohex-3-enyl)cyclohexyl]ethyl]-4-[4-(2-methoxyethyl)phenyl]benzene.

Molecular Properties

Compound Name1-[2-[4-(6-fluorohex-3-enyl)cyclohexyl]ethyl]-4-[4-(2-methoxyethyl)phenyl]benzene
PubChem CID54002608
Molecular FormulaC29H39FO
Molecular Weight422.63 g/mol
Exact Mass422.30
IUPAC Name1-[2-[4-(6-fluorohex-3-enyl)cyclohexyl]ethyl]-4-[4-(2-methoxyethyl)phenyl]benzene
SMILESCOCCc1ccc(-c2ccc(CCC3CCC(CCC=CCCF)CC3)cc2)cc1
InChIInChI=1S/C29H39FO/c1-31-23-21-27-15-19-29(20-16-27)28-17-13-26(14-18-28)12-11-25-9-7-24(8-10-25)6-4-2-3-5-22-30/h2-3,13-20,24-25H,4-12,21-23H2,1H3
InChIKeyKMRDQKJJTZOFCT-UHFFFAOYSA-N
XLogP7.98
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.63
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(6-fluorohex-3-enyl)cyclohexyl]ethyl]-4-[4-(2-methoxyethyl)phenyl]benzene?
The IUPAC name of 1-[2-[4-(6-fluorohex-3-enyl)cyclohexyl]ethyl]-4-[4-(2-methoxyethyl)phenyl]benzene (CID 54002608) is 1-[2-[4-(6-fluorohex-3-enyl)cyclohexyl]ethyl]-4-[4-(2-methoxyethyl)phenyl]benzene.
What is the SMILES notation for 1-[2-[4-(6-fluorohex-3-enyl)cyclohexyl]ethyl]-4-[4-(2-methoxyethyl)phenyl]benzene?
The canonical SMILES for 1-[2-[4-(6-fluorohex-3-enyl)cyclohexyl]ethyl]-4-[4-(2-methoxyethyl)phenyl]benzene is COCCc1ccc(-c2ccc(CCC3CCC(CCC=CCCF)CC3)cc2)cc1.
What is the InChIKey of 1-[2-[4-(6-fluorohex-3-enyl)cyclohexyl]ethyl]-4-[4-(2-methoxyethyl)phenyl]benzene?
The InChIKey is KMRDQKJJTZOFCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39FO/c1-31-23-21-27-15-19-29(20-16-27)28-17-13-26(14-18-28)12-11-25-9-7-24(8-10-25)6-4-2-3-5-22-30/h2-3,13-20,24-25H,4-12,21-23H2,1H3.
What are the key properties of 1-[2-[4-(6-fluorohex-3-enyl)cyclohexyl]ethyl]-4-[4-(2-methoxyethyl)phenyl]benzene?
1-[2-[4-(6-fluorohex-3-enyl)cyclohexyl]ethyl]-4-[4-(2-methoxyethyl)phenyl]benzene has a molecular weight of 422.63 g/mol, XLogP of 7.98, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(6-fluorohex-3-enyl)cyclohexyl]ethyl]-4-[4-(2-methoxyethyl)phenyl]benzene is sourced from PubChem (CID 54002608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).