1-[4-[2-(4-ethoxyphenyl)ethyl]phenyl]-2-fluoro-4-(4-pentylcyclohexyl)benzene

C33H41FO — CID 67901195

IUPAC1-[4-[2-(4-ethoxyphenyl)ethyl]phenyl]-2-fluoro-4-(4-pentylcyclohexyl)benzene
SMILESCCCCCC1CCC(c2ccc(-c3ccc(CCc4ccc(OCC)cc4)cc3)c(F)c2)CC1
InChIInChI=1S/C33H41FO/c1-3-5-6-7-25-10-16-28(17-11-25)30-20-23-32(33(34)24-30)29-18-12-26(13-19-29)8-9-27-14-21-31(22-15-27)35-4-2/h12-15,18-25,28H,3-11,16-17H2,1-2H3
InChIKeyBJNGRXPZHKRKSW-UHFFFAOYSA-N
MW472.69 g/mol
LogP9.53
Rot. Bonds11

About 1-[4-[2-(4-ethoxyphenyl)ethyl]phenyl]-2-fluoro-4-(4-pentylcyclohexyl)benzene

1-[4-[2-(4-ethoxyphenyl)ethyl]phenyl]-2-fluoro-4-(4-pentylcyclohexyl)benzene (PubChem CID 67901195) has the molecular formula C33H41FO and a molecular weight of 472.69 g/mol. Its IUPAC name is 1-[4-[2-(4-ethoxyphenyl)ethyl]phenyl]-2-fluoro-4-(4-pentylcyclohexyl)benzene.

Molecular Properties

Compound Name1-[4-[2-(4-ethoxyphenyl)ethyl]phenyl]-2-fluoro-4-(4-pentylcyclohexyl)benzene
PubChem CID67901195
Molecular FormulaC33H41FO
Molecular Weight472.69 g/mol
Exact Mass472.31
IUPAC Name1-[4-[2-(4-ethoxyphenyl)ethyl]phenyl]-2-fluoro-4-(4-pentylcyclohexyl)benzene
SMILESCCCCCC1CCC(c2ccc(-c3ccc(CCc4ccc(OCC)cc4)cc3)c(F)c2)CC1
InChIInChI=1S/C33H41FO/c1-3-5-6-7-25-10-16-28(17-11-25)30-20-23-32(33(34)24-30)29-18-12-26(13-19-29)8-9-27-14-21-31(22-15-27)35-4-2/h12-15,18-25,28H,3-11,16-17H2,1-2H3
InChIKeyBJNGRXPZHKRKSW-UHFFFAOYSA-N
XLogP9.53
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.69
LogP ≤ 59.53
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-pentylcyclohexyl)-1-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 3093740
(4-propylphenyl) 4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]benzoate
CID 18596409
4-[4-(ethoxymethyl)cyclohexyl]-2-fluoro-1-[4-[4-(4-propylcyclohexyl)butyl]phenyl]benzene
CID 54153649
(4-ethoxyphenyl) [4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl] carbonate
CID 70484285
1-[4-[(E)-2-(4-ethylphenyl)ethenyl]phenyl]-2-fluoro-4-(4-pentylcyclohexyl)benzene
CID 19906956
1,2-difluoro-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]benzene
CID 10882919
3-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-N-methoxysulfanyl-N-methylpropan-1-amine
CID 135218621
2,3-difluoro-1-[4-[2-fluoro-4-(4-heptylcyclohexyl)phenyl]phenyl]-4-propoxybenzene
CID 67730033
1-ethoxy-4-[4-(4-undecylcyclohexyl)phenyl]benzene
CID 20539346
2-fluoro-4-[(4-hexylcyclohexyl)methoxy]-1-(4-propylphenyl)benzene
CID 67791114
5-[2-fluoro-4-(4-hexylcyclohexyl)phenyl]-2-(trifluoromethyl)pyridine
CID 19765365
4-[4-(4-butylcyclohexyl)phenyl]-2-fluoro-1-(4-propylphenyl)benzene;1-(4-ethylphenyl)-2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]benzene;2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]-1-(4-propylphenyl)benzene;molecular hydrogen
CID 158616323

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-ethoxyphenyl)ethyl]phenyl]-2-fluoro-4-(4-pentylcyclohexyl)benzene?
The IUPAC name of 1-[4-[2-(4-ethoxyphenyl)ethyl]phenyl]-2-fluoro-4-(4-pentylcyclohexyl)benzene (CID 67901195) is 1-[4-[2-(4-ethoxyphenyl)ethyl]phenyl]-2-fluoro-4-(4-pentylcyclohexyl)benzene.
What is the SMILES notation for 1-[4-[2-(4-ethoxyphenyl)ethyl]phenyl]-2-fluoro-4-(4-pentylcyclohexyl)benzene?
The canonical SMILES for 1-[4-[2-(4-ethoxyphenyl)ethyl]phenyl]-2-fluoro-4-(4-pentylcyclohexyl)benzene is CCCCCC1CCC(c2ccc(-c3ccc(CCc4ccc(OCC)cc4)cc3)c(F)c2)CC1.
What is the InChIKey of 1-[4-[2-(4-ethoxyphenyl)ethyl]phenyl]-2-fluoro-4-(4-pentylcyclohexyl)benzene?
The InChIKey is BJNGRXPZHKRKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41FO/c1-3-5-6-7-25-10-16-28(17-11-25)30-20-23-32(33(34)24-30)29-18-12-26(13-19-29)8-9-27-14-21-31(22-15-27)35-4-2/h12-15,18-25,28H,3-11,16-17H2,1-2H3.
What are the key properties of 1-[4-[2-(4-ethoxyphenyl)ethyl]phenyl]-2-fluoro-4-(4-pentylcyclohexyl)benzene?
1-[4-[2-(4-ethoxyphenyl)ethyl]phenyl]-2-fluoro-4-(4-pentylcyclohexyl)benzene has a molecular weight of 472.69 g/mol, XLogP of 9.53, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-ethoxyphenyl)ethyl]phenyl]-2-fluoro-4-(4-pentylcyclohexyl)benzene is sourced from PubChem (CID 67901195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).