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

C24H34ClFO — CID 19380578

IUPAC1-chloro-2-fluoro-4-[[4-(4-pent-4-enylcyclohexyl)cyclohexyl]methoxy]benzene
SMILESC=CCCCC1CCC(C2CCC(COc3ccc(Cl)c(F)c3)CC2)CC1
InChIInChI=1S/C24H34ClFO/c1-2-3-4-5-18-6-10-20(11-7-18)21-12-8-19(9-13-21)17-27-22-14-15-23(25)24(26)16-22/h2,14-16,18-21H,1,3-13,17H2
InChIKeyWJOBZZFQKYCTIQ-UHFFFAOYSA-N
MW392.99 g/mol
LogP7.83
Rot. Bonds8

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

1-chloro-2-fluoro-4-[[4-(4-pent-4-enylcyclohexyl)cyclohexyl]methoxy]benzene (PubChem CID 19380578) has the molecular formula C24H34ClFO and a molecular weight of 392.99 g/mol. Its IUPAC name is 1-chloro-2-fluoro-4-[[4-(4-pent-4-enylcyclohexyl)cyclohexyl]methoxy]benzene.

Molecular Properties

Compound Name1-chloro-2-fluoro-4-[[4-(4-pent-4-enylcyclohexyl)cyclohexyl]methoxy]benzene
PubChem CID19380578
Molecular FormulaC24H34ClFO
Molecular Weight392.99 g/mol
Exact Mass392.23
IUPAC Name1-chloro-2-fluoro-4-[[4-(4-pent-4-enylcyclohexyl)cyclohexyl]methoxy]benzene
SMILESC=CCCCC1CCC(C2CCC(COc3ccc(Cl)c(F)c3)CC2)CC1
InChIInChI=1S/C24H34ClFO/c1-2-3-4-5-18-6-10-20(11-7-18)21-12-8-19(9-13-21)17-27-22-14-15-23(25)24(26)16-22/h2,14-16,18-21H,1,3-13,17H2
InChIKeyWJOBZZFQKYCTIQ-UHFFFAOYSA-N
XLogP7.83
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 ≤ 57.83
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 1-chloro-2-fluoro-4-[[4-(4-pent-4-enylcyclohexyl)cyclohexyl]methoxy]benzene?
The IUPAC name of 1-chloro-2-fluoro-4-[[4-(4-pent-4-enylcyclohexyl)cyclohexyl]methoxy]benzene (CID 19380578) is 1-chloro-2-fluoro-4-[[4-(4-pent-4-enylcyclohexyl)cyclohexyl]methoxy]benzene.
What is the SMILES notation for 1-chloro-2-fluoro-4-[[4-(4-pent-4-enylcyclohexyl)cyclohexyl]methoxy]benzene?
The canonical SMILES for 1-chloro-2-fluoro-4-[[4-(4-pent-4-enylcyclohexyl)cyclohexyl]methoxy]benzene is C=CCCCC1CCC(C2CCC(COc3ccc(Cl)c(F)c3)CC2)CC1.
What is the InChIKey of 1-chloro-2-fluoro-4-[[4-(4-pent-4-enylcyclohexyl)cyclohexyl]methoxy]benzene?
The InChIKey is WJOBZZFQKYCTIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34ClFO/c1-2-3-4-5-18-6-10-20(11-7-18)21-12-8-19(9-13-21)17-27-22-14-15-23(25)24(26)16-22/h2,14-16,18-21H,1,3-13,17H2.
What are the key properties of 1-chloro-2-fluoro-4-[[4-(4-pent-4-enylcyclohexyl)cyclohexyl]methoxy]benzene?
1-chloro-2-fluoro-4-[[4-(4-pent-4-enylcyclohexyl)cyclohexyl]methoxy]benzene has a molecular weight of 392.99 g/mol, XLogP of 7.83, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-fluoro-4-[[4-(4-pent-4-enylcyclohexyl)cyclohexyl]methoxy]benzene is sourced from PubChem (CID 19380578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).