5-chloro-5-[4-(2-ethoxyethyl)cyclohexyl]-6-fluoro-2-phenylcyclohexa-1,3-diene

C22H28ClFO — CID 67808802

IUPAC5-chloro-5-[4-(2-ethoxyethyl)cyclohexyl]-6-fluoro-2-phenylcyclohexa-1,3-diene
SMILESCCOCCC1CCC(C2(Cl)C=CC(c3ccccc3)=CC2F)CC1
InChIInChI=1S/C22H28ClFO/c1-2-25-15-13-17-8-10-20(11-9-17)22(23)14-12-19(16-21(22)24)18-6-4-3-5-7-18/h3-7,12,14,16-17,20-21H,2,8-11,13,15H2,1H3
InChIKeyPSZHXEZTAAVABP-UHFFFAOYSA-N
MW362.92 g/mol
LogP6.19
Rot. Bonds6

About 5-chloro-5-[4-(2-ethoxyethyl)cyclohexyl]-6-fluoro-2-phenylcyclohexa-1,3-diene

5-chloro-5-[4-(2-ethoxyethyl)cyclohexyl]-6-fluoro-2-phenylcyclohexa-1,3-diene (PubChem CID 67808802) has the molecular formula C22H28ClFO and a molecular weight of 362.92 g/mol. Its IUPAC name is 5-chloro-5-[4-(2-ethoxyethyl)cyclohexyl]-6-fluoro-2-phenylcyclohexa-1,3-diene.

Molecular Properties

Compound Name5-chloro-5-[4-(2-ethoxyethyl)cyclohexyl]-6-fluoro-2-phenylcyclohexa-1,3-diene
PubChem CID67808802
Molecular FormulaC22H28ClFO
Molecular Weight362.92 g/mol
Exact Mass362.18
IUPAC Name5-chloro-5-[4-(2-ethoxyethyl)cyclohexyl]-6-fluoro-2-phenylcyclohexa-1,3-diene
SMILESCCOCCC1CCC(C2(Cl)C=CC(c3ccccc3)=CC2F)CC1
InChIInChI=1S/C22H28ClFO/c1-2-25-15-13-17-8-10-20(11-9-17)22(23)14-12-19(16-21(22)24)18-6-4-3-5-7-18/h3-7,12,14,16-17,20-21H,2,8-11,13,15H2,1H3
InChIKeyPSZHXEZTAAVABP-UHFFFAOYSA-N
XLogP6.19
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.92
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-5-[4-(2-ethoxyethyl)cyclohexyl]-6-fluoro-2-phenylcyclohexa-1,3-diene?
The IUPAC name of 5-chloro-5-[4-(2-ethoxyethyl)cyclohexyl]-6-fluoro-2-phenylcyclohexa-1,3-diene (CID 67808802) is 5-chloro-5-[4-(2-ethoxyethyl)cyclohexyl]-6-fluoro-2-phenylcyclohexa-1,3-diene.
What is the SMILES notation for 5-chloro-5-[4-(2-ethoxyethyl)cyclohexyl]-6-fluoro-2-phenylcyclohexa-1,3-diene?
The canonical SMILES for 5-chloro-5-[4-(2-ethoxyethyl)cyclohexyl]-6-fluoro-2-phenylcyclohexa-1,3-diene is CCOCCC1CCC(C2(Cl)C=CC(c3ccccc3)=CC2F)CC1.
What is the InChIKey of 5-chloro-5-[4-(2-ethoxyethyl)cyclohexyl]-6-fluoro-2-phenylcyclohexa-1,3-diene?
The InChIKey is PSZHXEZTAAVABP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClFO/c1-2-25-15-13-17-8-10-20(11-9-17)22(23)14-12-19(16-21(22)24)18-6-4-3-5-7-18/h3-7,12,14,16-17,20-21H,2,8-11,13,15H2,1H3.
What are the key properties of 5-chloro-5-[4-(2-ethoxyethyl)cyclohexyl]-6-fluoro-2-phenylcyclohexa-1,3-diene?
5-chloro-5-[4-(2-ethoxyethyl)cyclohexyl]-6-fluoro-2-phenylcyclohexa-1,3-diene has a molecular weight of 362.92 g/mol, XLogP of 6.19, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-5-[4-(2-ethoxyethyl)cyclohexyl]-6-fluoro-2-phenylcyclohexa-1,3-diene is sourced from PubChem (CID 67808802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).