4-[4-(ethoxymethyl)cyclohexyl]-2-fluoro-1-[4-[4-(4-propylcyclohexyl)butyl]phenyl]benzene

C34H49FO — CID 54153649

IUPAC4-[4-(ethoxymethyl)cyclohexyl]-2-fluoro-1-[4-[4-(4-propylcyclohexyl)butyl]phenyl]benzene
SMILESCCCC1CCC(CCCCc2ccc(-c3ccc(C4CCC(COCC)CC4)cc3F)cc2)CC1
InChIInChI=1S/C34H49FO/c1-3-7-26-10-12-27(13-11-26)8-5-6-9-28-14-20-31(21-15-28)33-23-22-32(24-34(33)35)30-18-16-29(17-19-30)25-36-4-2/h14-15,20-24,26-27,29-30H,3-13,16-19,25H2,1-2H3
InChIKeyOJMWWLOGZVPCLQ-UHFFFAOYSA-N
MW492.76 g/mol
LogP10.12
Rot. Bonds12

About 4-[4-(ethoxymethyl)cyclohexyl]-2-fluoro-1-[4-[4-(4-propylcyclohexyl)butyl]phenyl]benzene

4-[4-(ethoxymethyl)cyclohexyl]-2-fluoro-1-[4-[4-(4-propylcyclohexyl)butyl]phenyl]benzene (PubChem CID 54153649) has the molecular formula C34H49FO and a molecular weight of 492.76 g/mol. Its IUPAC name is 4-[4-(ethoxymethyl)cyclohexyl]-2-fluoro-1-[4-[4-(4-propylcyclohexyl)butyl]phenyl]benzene.

Molecular Properties

Compound Name4-[4-(ethoxymethyl)cyclohexyl]-2-fluoro-1-[4-[4-(4-propylcyclohexyl)butyl]phenyl]benzene
PubChem CID54153649
Molecular FormulaC34H49FO
Molecular Weight492.76 g/mol
Exact Mass492.38
IUPAC Name4-[4-(ethoxymethyl)cyclohexyl]-2-fluoro-1-[4-[4-(4-propylcyclohexyl)butyl]phenyl]benzene
SMILESCCCC1CCC(CCCCc2ccc(-c3ccc(C4CCC(COCC)CC4)cc3F)cc2)CC1
InChIInChI=1S/C34H49FO/c1-3-7-26-10-12-27(13-11-26)8-5-6-9-28-14-20-31(21-15-28)33-23-22-32(24-34(33)35)30-18-16-29(17-19-30)25-36-4-2/h14-15,20-24,26-27,29-30H,3-13,16-19,25H2,1-2H3
InChIKeyOJMWWLOGZVPCLQ-UHFFFAOYSA-N
XLogP10.12
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 ≤ 510.12
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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Related Compounds

2-fluoro-4-[4-[4-(methoxymethyl)cyclohexyl]butyl]-1-[4-(4-propylcyclohexyl)phenyl]benzene
CID 54397674
1-[4-[2-(4-ethoxyphenyl)ethyl]phenyl]-2-fluoro-4-(4-pentylcyclohexyl)benzene
CID 67901195
2-fluoro-4-(4-pentylcyclohexyl)-1-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 3093740
2-fluoro-4-[4-(3-methoxypropyl)cyclohexyl]-1-[4-(4-propylcyclohexyl)phenyl]benzene
CID 23297299
3-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-N-methoxysulfanyl-N-methylpropan-1-amine
CID 135218621
1-[4-[(E)-2-(4-ethylphenyl)ethenyl]phenyl]-2-fluoro-4-(4-pentylcyclohexyl)benzene
CID 19906956
2,3-difluoro-1-[4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-heptylbenzene
CID 67729720
tris(4-(4-butylcyclohexyl)-2-fluoro-1-[4-(4-methylcyclohexyl)phenyl]benzene);bis(4-(4-ethylcyclohexyl)-2-fluoro-1-[4-(4-methylcyclohexyl)phenyl]benzene);tris(2-fluoro-1-[4-(4-methylcyclohexyl)phenyl]-4-(4-pentylcyclohexyl)benzene);bis(2-fluoro-1-[4-(4-methylcyclohexyl)phenyl]-4-(4-propylcyclohexyl)benzene);methane
CID 157086367
1,2-difluoro-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]benzene
CID 10882919
2,3-difluoro-1-[4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-methylbenzene
CID 67729692
(4-propylphenyl) 4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]benzoate
CID 18596409
2,3-difluoro-1-[4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-pentoxybenzene
CID 67729736

Frequently Asked Questions

What is the IUPAC name of 4-[4-(ethoxymethyl)cyclohexyl]-2-fluoro-1-[4-[4-(4-propylcyclohexyl)butyl]phenyl]benzene?
The IUPAC name of 4-[4-(ethoxymethyl)cyclohexyl]-2-fluoro-1-[4-[4-(4-propylcyclohexyl)butyl]phenyl]benzene (CID 54153649) is 4-[4-(ethoxymethyl)cyclohexyl]-2-fluoro-1-[4-[4-(4-propylcyclohexyl)butyl]phenyl]benzene.
What is the SMILES notation for 4-[4-(ethoxymethyl)cyclohexyl]-2-fluoro-1-[4-[4-(4-propylcyclohexyl)butyl]phenyl]benzene?
The canonical SMILES for 4-[4-(ethoxymethyl)cyclohexyl]-2-fluoro-1-[4-[4-(4-propylcyclohexyl)butyl]phenyl]benzene is CCCC1CCC(CCCCc2ccc(-c3ccc(C4CCC(COCC)CC4)cc3F)cc2)CC1.
What is the InChIKey of 4-[4-(ethoxymethyl)cyclohexyl]-2-fluoro-1-[4-[4-(4-propylcyclohexyl)butyl]phenyl]benzene?
The InChIKey is OJMWWLOGZVPCLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H49FO/c1-3-7-26-10-12-27(13-11-26)8-5-6-9-28-14-20-31(21-15-28)33-23-22-32(24-34(33)35)30-18-16-29(17-19-30)25-36-4-2/h14-15,20-24,26-27,29-30H,3-13,16-19,25H2,1-2H3.
What are the key properties of 4-[4-(ethoxymethyl)cyclohexyl]-2-fluoro-1-[4-[4-(4-propylcyclohexyl)butyl]phenyl]benzene?
4-[4-(ethoxymethyl)cyclohexyl]-2-fluoro-1-[4-[4-(4-propylcyclohexyl)butyl]phenyl]benzene has a molecular weight of 492.76 g/mol, XLogP of 10.12, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(ethoxymethyl)cyclohexyl]-2-fluoro-1-[4-[4-(4-propylcyclohexyl)butyl]phenyl]benzene is sourced from PubChem (CID 54153649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).