4-[4-[4-(4-ethoxycyclohexyl)-2-fluorophenyl]cyclohexyl]cyclohexan-1-one

C26H37FO2 — CID 58212295

IUPAC4-[4-[4-(4-ethoxycyclohexyl)-2-fluorophenyl]cyclohexyl]cyclohexan-1-one
SMILESCCOC1CCC(c2ccc(C3CCC(C4CCC(=O)CC4)CC3)c(F)c2)CC1
InChIInChI=1S/C26H37FO2/c1-2-29-24-14-9-20(10-15-24)22-11-16-25(26(27)17-22)21-5-3-18(4-6-21)19-7-12-23(28)13-8-19/h11,16-21,24H,2-10,12-15H2,1H3
InChIKeyCWXVEJFMWSDCLQ-UHFFFAOYSA-N
MW400.58 g/mol
LogP6.92
Rot. Bonds5

About 4-[4-[4-(4-ethoxycyclohexyl)-2-fluorophenyl]cyclohexyl]cyclohexan-1-one

4-[4-[4-(4-ethoxycyclohexyl)-2-fluorophenyl]cyclohexyl]cyclohexan-1-one (PubChem CID 58212295) has the molecular formula C26H37FO2 and a molecular weight of 400.58 g/mol. Its IUPAC name is 4-[4-[4-(4-ethoxycyclohexyl)-2-fluorophenyl]cyclohexyl]cyclohexan-1-one.

Molecular Properties

Compound Name4-[4-[4-(4-ethoxycyclohexyl)-2-fluorophenyl]cyclohexyl]cyclohexan-1-one
PubChem CID58212295
Molecular FormulaC26H37FO2
Molecular Weight400.58 g/mol
Exact Mass400.28
IUPAC Name4-[4-[4-(4-ethoxycyclohexyl)-2-fluorophenyl]cyclohexyl]cyclohexan-1-one
SMILESCCOC1CCC(c2ccc(C3CCC(C4CCC(=O)CC4)CC3)c(F)c2)CC1
InChIInChI=1S/C26H37FO2/c1-2-29-24-14-9-20(10-15-24)22-11-16-25(26(27)17-22)21-5-3-18(4-6-21)19-7-12-23(28)13-8-19/h11,16-21,24H,2-10,12-15H2,1H3
InChIKeyCWXVEJFMWSDCLQ-UHFFFAOYSA-N
XLogP6.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.58
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(4-ethoxycyclohexyl)-2-fluorophenyl]cyclohexyl]cyclohexan-1-one?
The IUPAC name of 4-[4-[4-(4-ethoxycyclohexyl)-2-fluorophenyl]cyclohexyl]cyclohexan-1-one (CID 58212295) is 4-[4-[4-(4-ethoxycyclohexyl)-2-fluorophenyl]cyclohexyl]cyclohexan-1-one.
What is the SMILES notation for 4-[4-[4-(4-ethoxycyclohexyl)-2-fluorophenyl]cyclohexyl]cyclohexan-1-one?
The canonical SMILES for 4-[4-[4-(4-ethoxycyclohexyl)-2-fluorophenyl]cyclohexyl]cyclohexan-1-one is CCOC1CCC(c2ccc(C3CCC(C4CCC(=O)CC4)CC3)c(F)c2)CC1.
What is the InChIKey of 4-[4-[4-(4-ethoxycyclohexyl)-2-fluorophenyl]cyclohexyl]cyclohexan-1-one?
The InChIKey is CWXVEJFMWSDCLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37FO2/c1-2-29-24-14-9-20(10-15-24)22-11-16-25(26(27)17-22)21-5-3-18(4-6-21)19-7-12-23(28)13-8-19/h11,16-21,24H,2-10,12-15H2,1H3.
What are the key properties of 4-[4-[4-(4-ethoxycyclohexyl)-2-fluorophenyl]cyclohexyl]cyclohexan-1-one?
4-[4-[4-(4-ethoxycyclohexyl)-2-fluorophenyl]cyclohexyl]cyclohexan-1-one has a molecular weight of 400.58 g/mol, XLogP of 6.92, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(4-ethoxycyclohexyl)-2-fluorophenyl]cyclohexyl]cyclohexan-1-one is sourced from PubChem (CID 58212295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).