2-chloro-1-[[4-(4-ethenylcyclohexyl)cyclohexyl]methoxy]-3-fluoro-4-methoxybenzene

C22H30ClFO2 — CID 89305817

IUPAC2-chloro-1-[[4-(4-ethenylcyclohexyl)cyclohexyl]methoxy]-3-fluoro-4-methoxybenzene
SMILESC=CC1CCC(C2CCC(COc3ccc(OC)c(F)c3Cl)CC2)CC1
InChIInChI=1S/C22H30ClFO2/c1-3-15-4-8-17(9-5-15)18-10-6-16(7-11-18)14-26-19-12-13-20(25-2)22(24)21(19)23/h3,12-13,15-18H,1,4-11,14H2,2H3
InChIKeyVDWWEDMITZRGMH-UHFFFAOYSA-N
MW380.93 g/mol
LogP6.67
Rot. Bonds6

About 2-chloro-1-[[4-(4-ethenylcyclohexyl)cyclohexyl]methoxy]-3-fluoro-4-methoxybenzene

2-chloro-1-[[4-(4-ethenylcyclohexyl)cyclohexyl]methoxy]-3-fluoro-4-methoxybenzene (PubChem CID 89305817) has the molecular formula C22H30ClFO2 and a molecular weight of 380.93 g/mol. Its IUPAC name is 2-chloro-1-[[4-(4-ethenylcyclohexyl)cyclohexyl]methoxy]-3-fluoro-4-methoxybenzene.

Molecular Properties

Compound Name2-chloro-1-[[4-(4-ethenylcyclohexyl)cyclohexyl]methoxy]-3-fluoro-4-methoxybenzene
PubChem CID89305817
Molecular FormulaC22H30ClFO2
Molecular Weight380.93 g/mol
Exact Mass380.19
IUPAC Name2-chloro-1-[[4-(4-ethenylcyclohexyl)cyclohexyl]methoxy]-3-fluoro-4-methoxybenzene
SMILESC=CC1CCC(C2CCC(COc3ccc(OC)c(F)c3Cl)CC2)CC1
InChIInChI=1S/C22H30ClFO2/c1-3-15-4-8-17(9-5-15)18-10-6-16(7-11-18)14-26-19-12-13-20(25-2)22(24)21(19)23/h3,12-13,15-18H,1,4-11,14H2,2H3
InChIKeyVDWWEDMITZRGMH-UHFFFAOYSA-N
XLogP6.67
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.93
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-chloro-1-[[4-(4-ethenylcyclohexyl)cyclohexyl]methoxy]-3-fluoro-4-methoxybenzene?
The IUPAC name of 2-chloro-1-[[4-(4-ethenylcyclohexyl)cyclohexyl]methoxy]-3-fluoro-4-methoxybenzene (CID 89305817) is 2-chloro-1-[[4-(4-ethenylcyclohexyl)cyclohexyl]methoxy]-3-fluoro-4-methoxybenzene.
What is the SMILES notation for 2-chloro-1-[[4-(4-ethenylcyclohexyl)cyclohexyl]methoxy]-3-fluoro-4-methoxybenzene?
The canonical SMILES for 2-chloro-1-[[4-(4-ethenylcyclohexyl)cyclohexyl]methoxy]-3-fluoro-4-methoxybenzene is C=CC1CCC(C2CCC(COc3ccc(OC)c(F)c3Cl)CC2)CC1.
What is the InChIKey of 2-chloro-1-[[4-(4-ethenylcyclohexyl)cyclohexyl]methoxy]-3-fluoro-4-methoxybenzene?
The InChIKey is VDWWEDMITZRGMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClFO2/c1-3-15-4-8-17(9-5-15)18-10-6-16(7-11-18)14-26-19-12-13-20(25-2)22(24)21(19)23/h3,12-13,15-18H,1,4-11,14H2,2H3.
What are the key properties of 2-chloro-1-[[4-(4-ethenylcyclohexyl)cyclohexyl]methoxy]-3-fluoro-4-methoxybenzene?
2-chloro-1-[[4-(4-ethenylcyclohexyl)cyclohexyl]methoxy]-3-fluoro-4-methoxybenzene has a molecular weight of 380.93 g/mol, XLogP of 6.67, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[[4-(4-ethenylcyclohexyl)cyclohexyl]methoxy]-3-fluoro-4-methoxybenzene is sourced from PubChem (CID 89305817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).