4-[[4-(4-but-3-enylcyclohexyl)cyclohexyl]methoxy]-1-chloro-2-fluorobenzene

C23H32ClFO — CID 19380488

IUPAC4-[[4-(4-but-3-enylcyclohexyl)cyclohexyl]methoxy]-1-chloro-2-fluorobenzene
SMILESC=CCCC1CCC(C2CCC(COc3ccc(Cl)c(F)c3)CC2)CC1
InChIInChI=1S/C23H32ClFO/c1-2-3-4-17-5-9-19(10-6-17)20-11-7-18(8-12-20)16-26-21-13-14-22(24)23(25)15-21/h2,13-15,17-20H,1,3-12,16H2
InChIKeyDOOWNNSKFBAFOL-UHFFFAOYSA-N
MW378.96 g/mol
LogP7.44
Rot. Bonds7

About 4-[[4-(4-but-3-enylcyclohexyl)cyclohexyl]methoxy]-1-chloro-2-fluorobenzene

4-[[4-(4-but-3-enylcyclohexyl)cyclohexyl]methoxy]-1-chloro-2-fluorobenzene (PubChem CID 19380488) has the molecular formula C23H32ClFO and a molecular weight of 378.96 g/mol. Its IUPAC name is 4-[[4-(4-but-3-enylcyclohexyl)cyclohexyl]methoxy]-1-chloro-2-fluorobenzene.

Molecular Properties

Compound Name4-[[4-(4-but-3-enylcyclohexyl)cyclohexyl]methoxy]-1-chloro-2-fluorobenzene
PubChem CID19380488
Molecular FormulaC23H32ClFO
Molecular Weight378.96 g/mol
Exact Mass378.21
IUPAC Name4-[[4-(4-but-3-enylcyclohexyl)cyclohexyl]methoxy]-1-chloro-2-fluorobenzene
SMILESC=CCCC1CCC(C2CCC(COc3ccc(Cl)c(F)c3)CC2)CC1
InChIInChI=1S/C23H32ClFO/c1-2-3-4-17-5-9-19(10-6-17)20-11-7-18(8-12-20)16-26-21-13-14-22(24)23(25)15-21/h2,13-15,17-20H,1,3-12,16H2
InChIKeyDOOWNNSKFBAFOL-UHFFFAOYSA-N
XLogP7.44
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.96
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-but-3-enylcyclohexyl)cyclohexyl]methoxy]-1-chloro-2-fluorobenzene?
The IUPAC name of 4-[[4-(4-but-3-enylcyclohexyl)cyclohexyl]methoxy]-1-chloro-2-fluorobenzene (CID 19380488) is 4-[[4-(4-but-3-enylcyclohexyl)cyclohexyl]methoxy]-1-chloro-2-fluorobenzene.
What is the SMILES notation for 4-[[4-(4-but-3-enylcyclohexyl)cyclohexyl]methoxy]-1-chloro-2-fluorobenzene?
The canonical SMILES for 4-[[4-(4-but-3-enylcyclohexyl)cyclohexyl]methoxy]-1-chloro-2-fluorobenzene is C=CCCC1CCC(C2CCC(COc3ccc(Cl)c(F)c3)CC2)CC1.
What is the InChIKey of 4-[[4-(4-but-3-enylcyclohexyl)cyclohexyl]methoxy]-1-chloro-2-fluorobenzene?
The InChIKey is DOOWNNSKFBAFOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32ClFO/c1-2-3-4-17-5-9-19(10-6-17)20-11-7-18(8-12-20)16-26-21-13-14-22(24)23(25)15-21/h2,13-15,17-20H,1,3-12,16H2.
What are the key properties of 4-[[4-(4-but-3-enylcyclohexyl)cyclohexyl]methoxy]-1-chloro-2-fluorobenzene?
4-[[4-(4-but-3-enylcyclohexyl)cyclohexyl]methoxy]-1-chloro-2-fluorobenzene has a molecular weight of 378.96 g/mol, XLogP of 7.44, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-but-3-enylcyclohexyl)cyclohexyl]methoxy]-1-chloro-2-fluorobenzene is sourced from PubChem (CID 19380488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).