2-(4-ethoxy-3-fluorophenyl)-1,3-difluoro-5-[4-(2-phenylpropyl)cyclohexyl]benzene

C29H31F3O — CID 21052696

IUPAC2-(4-ethoxy-3-fluorophenyl)-1,3-difluoro-5-[4-(2-phenylpropyl)cyclohexyl]benzene
SMILESCCOc1ccc(-c2c(F)cc(C3CCC(CC(C)c4ccccc4)CC3)cc2F)cc1F
InChIInChI=1S/C29H31F3O/c1-3-33-28-14-13-23(16-25(28)30)29-26(31)17-24(18-27(29)32)22-11-9-20(10-12-22)15-19(2)21-7-5-4-6-8-21/h4-8,13-14,16-20,22H,3,9-12,15H2,1-2H3
InChIKeyVRTCUWHEDUZLIS-UHFFFAOYSA-N
MW452.56 g/mol
LogP8.64
Rot. Bonds7

About 2-(4-ethoxy-3-fluorophenyl)-1,3-difluoro-5-[4-(2-phenylpropyl)cyclohexyl]benzene

2-(4-ethoxy-3-fluorophenyl)-1,3-difluoro-5-[4-(2-phenylpropyl)cyclohexyl]benzene (PubChem CID 21052696) has the molecular formula C29H31F3O and a molecular weight of 452.56 g/mol. Its IUPAC name is 2-(4-ethoxy-3-fluorophenyl)-1,3-difluoro-5-[4-(2-phenylpropyl)cyclohexyl]benzene.

Molecular Properties

Compound Name2-(4-ethoxy-3-fluorophenyl)-1,3-difluoro-5-[4-(2-phenylpropyl)cyclohexyl]benzene
PubChem CID21052696
Molecular FormulaC29H31F3O
Molecular Weight452.56 g/mol
Exact Mass452.23
IUPAC Name2-(4-ethoxy-3-fluorophenyl)-1,3-difluoro-5-[4-(2-phenylpropyl)cyclohexyl]benzene
SMILESCCOc1ccc(-c2c(F)cc(C3CCC(CC(C)c4ccccc4)CC3)cc2F)cc1F
InChIInChI=1S/C29H31F3O/c1-3-33-28-14-13-23(16-25(28)30)29-26(31)17-24(18-27(29)32)22-11-9-20(10-12-22)15-19(2)21-7-5-4-6-8-21/h4-8,13-14,16-20,22H,3,9-12,15H2,1-2H3
InChIKeyVRTCUWHEDUZLIS-UHFFFAOYSA-N
XLogP8.64
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.56
LogP ≤ 58.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxy-3-fluorophenyl)-1,3-difluoro-5-[4-(2-phenylpropyl)cyclohexyl]benzene?
The IUPAC name of 2-(4-ethoxy-3-fluorophenyl)-1,3-difluoro-5-[4-(2-phenylpropyl)cyclohexyl]benzene (CID 21052696) is 2-(4-ethoxy-3-fluorophenyl)-1,3-difluoro-5-[4-(2-phenylpropyl)cyclohexyl]benzene.
What is the SMILES notation for 2-(4-ethoxy-3-fluorophenyl)-1,3-difluoro-5-[4-(2-phenylpropyl)cyclohexyl]benzene?
The canonical SMILES for 2-(4-ethoxy-3-fluorophenyl)-1,3-difluoro-5-[4-(2-phenylpropyl)cyclohexyl]benzene is CCOc1ccc(-c2c(F)cc(C3CCC(CC(C)c4ccccc4)CC3)cc2F)cc1F.
What is the InChIKey of 2-(4-ethoxy-3-fluorophenyl)-1,3-difluoro-5-[4-(2-phenylpropyl)cyclohexyl]benzene?
The InChIKey is VRTCUWHEDUZLIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3O/c1-3-33-28-14-13-23(16-25(28)30)29-26(31)17-24(18-27(29)32)22-11-9-20(10-12-22)15-19(2)21-7-5-4-6-8-21/h4-8,13-14,16-20,22H,3,9-12,15H2,1-2H3.
What are the key properties of 2-(4-ethoxy-3-fluorophenyl)-1,3-difluoro-5-[4-(2-phenylpropyl)cyclohexyl]benzene?
2-(4-ethoxy-3-fluorophenyl)-1,3-difluoro-5-[4-(2-phenylpropyl)cyclohexyl]benzene has a molecular weight of 452.56 g/mol, XLogP of 8.64, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxy-3-fluorophenyl)-1,3-difluoro-5-[4-(2-phenylpropyl)cyclohexyl]benzene is sourced from PubChem (CID 21052696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).