2-chloro-1-fluoro-4-[[4-(4-pent-4-enylcyclohexyl)cyclohexyl]oxymethyl]benzene

C24H34ClFO — CID 19380546

IUPAC2-chloro-1-fluoro-4-[[4-(4-pent-4-enylcyclohexyl)cyclohexyl]oxymethyl]benzene
SMILESC=CCCCC1CCC(C2CCC(OCc3ccc(F)c(Cl)c3)CC2)CC1
InChIInChI=1S/C24H34ClFO/c1-2-3-4-5-18-6-9-20(10-7-18)21-11-13-22(14-12-21)27-17-19-8-15-24(26)23(25)16-19/h2,8,15-16,18,20-22H,1,3-7,9-14,17H2
InChIKeyRLJKGUHWXRARJH-UHFFFAOYSA-N
MW392.99 g/mol
LogP7.72
Rot. Bonds8

About 2-chloro-1-fluoro-4-[[4-(4-pent-4-enylcyclohexyl)cyclohexyl]oxymethyl]benzene

2-chloro-1-fluoro-4-[[4-(4-pent-4-enylcyclohexyl)cyclohexyl]oxymethyl]benzene (PubChem CID 19380546) has the molecular formula C24H34ClFO and a molecular weight of 392.99 g/mol. Its IUPAC name is 2-chloro-1-fluoro-4-[[4-(4-pent-4-enylcyclohexyl)cyclohexyl]oxymethyl]benzene.

Molecular Properties

Compound Name2-chloro-1-fluoro-4-[[4-(4-pent-4-enylcyclohexyl)cyclohexyl]oxymethyl]benzene
PubChem CID19380546
Molecular FormulaC24H34ClFO
Molecular Weight392.99 g/mol
Exact Mass392.23
IUPAC Name2-chloro-1-fluoro-4-[[4-(4-pent-4-enylcyclohexyl)cyclohexyl]oxymethyl]benzene
SMILESC=CCCCC1CCC(C2CCC(OCc3ccc(F)c(Cl)c3)CC2)CC1
InChIInChI=1S/C24H34ClFO/c1-2-3-4-5-18-6-9-20(10-7-18)21-11-13-22(14-12-21)27-17-19-8-15-24(26)23(25)16-19/h2,8,15-16,18,20-22H,1,3-7,9-14,17H2
InChIKeyRLJKGUHWXRARJH-UHFFFAOYSA-N
XLogP7.72
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.99
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-fluoro-4-[[4-(4-pent-4-enylcyclohexyl)cyclohexyl]oxymethyl]benzene?
The IUPAC name of 2-chloro-1-fluoro-4-[[4-(4-pent-4-enylcyclohexyl)cyclohexyl]oxymethyl]benzene (CID 19380546) is 2-chloro-1-fluoro-4-[[4-(4-pent-4-enylcyclohexyl)cyclohexyl]oxymethyl]benzene.
What is the SMILES notation for 2-chloro-1-fluoro-4-[[4-(4-pent-4-enylcyclohexyl)cyclohexyl]oxymethyl]benzene?
The canonical SMILES for 2-chloro-1-fluoro-4-[[4-(4-pent-4-enylcyclohexyl)cyclohexyl]oxymethyl]benzene is C=CCCCC1CCC(C2CCC(OCc3ccc(F)c(Cl)c3)CC2)CC1.
What is the InChIKey of 2-chloro-1-fluoro-4-[[4-(4-pent-4-enylcyclohexyl)cyclohexyl]oxymethyl]benzene?
The InChIKey is RLJKGUHWXRARJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34ClFO/c1-2-3-4-5-18-6-9-20(10-7-18)21-11-13-22(14-12-21)27-17-19-8-15-24(26)23(25)16-19/h2,8,15-16,18,20-22H,1,3-7,9-14,17H2.
What are the key properties of 2-chloro-1-fluoro-4-[[4-(4-pent-4-enylcyclohexyl)cyclohexyl]oxymethyl]benzene?
2-chloro-1-fluoro-4-[[4-(4-pent-4-enylcyclohexyl)cyclohexyl]oxymethyl]benzene has a molecular weight of 392.99 g/mol, XLogP of 7.72, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-fluoro-4-[[4-(4-pent-4-enylcyclohexyl)cyclohexyl]oxymethyl]benzene is sourced from PubChem (CID 19380546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).