5-[4-(4-ethoxycyclohexyl)phenyl]-1,3-difluoro-2-[(2S)-2-phenylpropyl]benzene

C29H32F2O — CID 58698515

IUPAC5-[4-(4-ethoxycyclohexyl)phenyl]-1,3-difluoro-2-[(2S)-2-phenylpropyl]benzene
SMILESCCOC1CCC(c2ccc(-c3cc(F)c(C[C@H](C)c4ccccc4)c(F)c3)cc2)CC1
InChIInChI=1S/C29H32F2O/c1-3-32-26-15-13-23(14-16-26)22-9-11-24(12-10-22)25-18-28(30)27(29(31)19-25)17-20(2)21-7-5-4-6-8-21/h4-12,18-20,23,26H,3,13-17H2,1-2H3/t20-,23?,26?/m0/s1
InChIKeyJNKJSGNYLKNXSY-VUIBPRDZSA-N
MW434.57 g/mol
LogP8.04
Rot. Bonds7

About 5-[4-(4-ethoxycyclohexyl)phenyl]-1,3-difluoro-2-[(2S)-2-phenylpropyl]benzene

5-[4-(4-ethoxycyclohexyl)phenyl]-1,3-difluoro-2-[(2S)-2-phenylpropyl]benzene (PubChem CID 58698515) has the molecular formula C29H32F2O and a molecular weight of 434.57 g/mol. Its IUPAC name is 5-[4-(4-ethoxycyclohexyl)phenyl]-1,3-difluoro-2-[(2S)-2-phenylpropyl]benzene.

Molecular Properties

Compound Name5-[4-(4-ethoxycyclohexyl)phenyl]-1,3-difluoro-2-[(2S)-2-phenylpropyl]benzene
PubChem CID58698515
Molecular FormulaC29H32F2O
Molecular Weight434.57 g/mol
Exact Mass434.24
IUPAC Name5-[4-(4-ethoxycyclohexyl)phenyl]-1,3-difluoro-2-[(2S)-2-phenylpropyl]benzene
SMILESCCOC1CCC(c2ccc(-c3cc(F)c(C[C@H](C)c4ccccc4)c(F)c3)cc2)CC1
InChIInChI=1S/C29H32F2O/c1-3-32-26-15-13-23(14-16-26)22-9-11-24(12-10-22)25-18-28(30)27(29(31)19-25)17-20(2)21-7-5-4-6-8-21/h4-12,18-20,23,26H,3,13-17H2,1-2H3/t20-,23?,26?/m0/s1
InChIKeyJNKJSGNYLKNXSY-VUIBPRDZSA-N
XLogP8.04
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.57
LogP ≤ 58.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 5-[4-(4-ethoxycyclohexyl)phenyl]-1,3-difluoro-2-[(2S)-2-phenylpropyl]benzene with MolForge

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Related Compounds

5-[4-(4-chlorophenyl)cyclohexyl]-1,3-difluoro-2-[(2R)-2-phenylpropyl]benzene
CID 58698585
1-[4-(4-ethoxycyclohexyl)cyclohexyl]-4-(2-phenylpropyl)benzene
CID 21052580
1,3-difluoro-2-[(2R)-2-phenylpropyl]-5-[2-[4-(4-propylphenyl)cyclohexyl]ethyl]benzene
CID 58698060
2-fluoro-4-[4-[4-[(2R)-2-phenylpropyl]cyclohexyl]phenyl]-1-propylbenzene
CID 58699243
1-fluoro-4-[4-[4-(2-phenylpropyl)cyclohexyl]phenyl]benzene
CID 21052589
1,3-difluoro-5-[4-[2-(4-fluorophenyl)ethyl]cyclohexyl]-2-[(2R)-2-phenylpropyl]benzene
CID 58699300
[4-(4-ethoxycyclohexyl)cyclohexyl]benzene
CID 148800849
2-fluoro-4-[4-[(2R)-2-phenylpropyl]phenyl]-1-[2-[4-(4-propylcyclohexyl)phenyl]ethenyl]benzene
CID 58698876
2-(4-ethoxy-3,5-difluorophenyl)-1,3-difluoro-5-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzene
CID 58699195
(3,5-difluoro-4-propylphenyl) 4-[4-[(2R)-2-phenylpropyl]phenyl]cyclohexane-1-carboxylate
CID 58698280
1,3-difluoro-5-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]-2-[(2S)-2-phenylpropyl]benzene
CID 58698259
2-ethoxy-1,3-difluoro-5-[4-[2-[4-(2-phenylpropyl)phenyl]ethyl]phenyl]benzene
CID 21052743

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-ethoxycyclohexyl)phenyl]-1,3-difluoro-2-[(2S)-2-phenylpropyl]benzene?
The IUPAC name of 5-[4-(4-ethoxycyclohexyl)phenyl]-1,3-difluoro-2-[(2S)-2-phenylpropyl]benzene (CID 58698515) is 5-[4-(4-ethoxycyclohexyl)phenyl]-1,3-difluoro-2-[(2S)-2-phenylpropyl]benzene.
What is the SMILES notation for 5-[4-(4-ethoxycyclohexyl)phenyl]-1,3-difluoro-2-[(2S)-2-phenylpropyl]benzene?
The canonical SMILES for 5-[4-(4-ethoxycyclohexyl)phenyl]-1,3-difluoro-2-[(2S)-2-phenylpropyl]benzene is CCOC1CCC(c2ccc(-c3cc(F)c(C[C@H](C)c4ccccc4)c(F)c3)cc2)CC1.
What is the InChIKey of 5-[4-(4-ethoxycyclohexyl)phenyl]-1,3-difluoro-2-[(2S)-2-phenylpropyl]benzene?
The InChIKey is JNKJSGNYLKNXSY-VUIBPRDZSA-N. The full InChI is InChI=1S/C29H32F2O/c1-3-32-26-15-13-23(14-16-26)22-9-11-24(12-10-22)25-18-28(30)27(29(31)19-25)17-20(2)21-7-5-4-6-8-21/h4-12,18-20,23,26H,3,13-17H2,1-2H3/t20-,23?,26?/m0/s1.
What are the key properties of 5-[4-(4-ethoxycyclohexyl)phenyl]-1,3-difluoro-2-[(2S)-2-phenylpropyl]benzene?
5-[4-(4-ethoxycyclohexyl)phenyl]-1,3-difluoro-2-[(2S)-2-phenylpropyl]benzene has a molecular weight of 434.57 g/mol, XLogP of 8.04, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-ethoxycyclohexyl)phenyl]-1,3-difluoro-2-[(2S)-2-phenylpropyl]benzene is sourced from PubChem (CID 58698515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).