1-butoxy-2-fluoro-4-[4-[4-[4-(4-methylidenecyclohexyl)cyclohexyl]butyl]cyclohexyl]benzene

C33H51FO — CID 59498940

IUPAC1-butoxy-2-fluoro-4-[4-[4-[4-(4-methylidenecyclohexyl)cyclohexyl]butyl]cyclohexyl]benzene
SMILESC=C1CCC(C2CCC(CCCCC3CCC(c4ccc(OCCCC)c(F)c4)CC3)CC2)CC1
InChIInChI=1S/C33H51FO/c1-3-4-23-35-33-22-21-31(24-32(33)34)30-19-13-27(14-20-30)8-6-5-7-26-11-17-29(18-12-26)28-15-9-25(2)10-16-28/h21-22,24,26-30H,2-20,23H2,1H3
InChIKeyMZDQTJDEEHSWEX-UHFFFAOYSA-N
MW482.77 g/mol
LogP10.39
Rot. Bonds11

About 1-butoxy-2-fluoro-4-[4-[4-[4-(4-methylidenecyclohexyl)cyclohexyl]butyl]cyclohexyl]benzene

1-butoxy-2-fluoro-4-[4-[4-[4-(4-methylidenecyclohexyl)cyclohexyl]butyl]cyclohexyl]benzene (PubChem CID 59498940) has the molecular formula C33H51FO and a molecular weight of 482.77 g/mol. Its IUPAC name is 1-butoxy-2-fluoro-4-[4-[4-[4-(4-methylidenecyclohexyl)cyclohexyl]butyl]cyclohexyl]benzene.

Molecular Properties

Compound Name1-butoxy-2-fluoro-4-[4-[4-[4-(4-methylidenecyclohexyl)cyclohexyl]butyl]cyclohexyl]benzene
PubChem CID59498940
Molecular FormulaC33H51FO
Molecular Weight482.77 g/mol
Exact Mass482.39
IUPAC Name1-butoxy-2-fluoro-4-[4-[4-[4-(4-methylidenecyclohexyl)cyclohexyl]butyl]cyclohexyl]benzene
SMILESC=C1CCC(C2CCC(CCCCC3CCC(c4ccc(OCCCC)c(F)c4)CC3)CC2)CC1
InChIInChI=1S/C33H51FO/c1-3-4-23-35-33-22-21-31(24-32(33)34)30-19-13-27(14-20-30)8-6-5-7-26-11-17-29(18-12-26)28-15-9-25(2)10-16-28/h21-22,24,26-30H,2-20,23H2,1H3
InChIKeyMZDQTJDEEHSWEX-UHFFFAOYSA-N
XLogP10.39
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.77
LogP ≤ 510.39
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'}

Analyze 1-butoxy-2-fluoro-4-[4-[4-[4-(4-methylidenecyclohexyl)cyclohexyl]butyl]cyclohexyl]benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-butoxy-4-(4-butylcyclohexyl)-2-fluorobenzene
CID 57074379
1-dodecoxy-2-fluoro-4-(4-propylcyclohexyl)benzene
CID 57028175
1-(difluoromethoxy)-2-fluoro-4-[4-(4-hexylcyclohexyl)cyclohexyl]benzene
CID 18659075
2-[4-(3-fluoro-4-prop-2-enoxyphenyl)cyclohexyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139869925
4-(4-ethylcyclohexyl)-2-fluoro-1-octoxybenzene
CID 57265159
4-[4-[4-(4-butylcyclohexyl)cyclohexyl]cyclohexyl]-1,2-difluorobenzene
CID 70499563
1-butoxy-2-methyl-4-(4-nonylcyclohexyl)benzene
CID 18646819
2,3-difluoro-1-[2-fluoro-4-(4-octylcyclohexyl)phenyl]-4-nonoxybenzene
CID 59874121
2-fluoro-1-(fluoromethoxy)-4-(4-propylcyclohexyl)benzene
CID 70841823
2-fluoro-1-(4-pentylcyclohexyl)-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 118136052
2-fluoro-N-methyl-4-[4-(4-pentylcyclohexyl)cyclohexyl]aniline
CID 145234992
1-butoxy-2-fluoro-4-[2-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]ethyl]benzene
CID 19988273

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-2-fluoro-4-[4-[4-[4-(4-methylidenecyclohexyl)cyclohexyl]butyl]cyclohexyl]benzene?
The IUPAC name of 1-butoxy-2-fluoro-4-[4-[4-[4-(4-methylidenecyclohexyl)cyclohexyl]butyl]cyclohexyl]benzene (CID 59498940) is 1-butoxy-2-fluoro-4-[4-[4-[4-(4-methylidenecyclohexyl)cyclohexyl]butyl]cyclohexyl]benzene.
What is the SMILES notation for 1-butoxy-2-fluoro-4-[4-[4-[4-(4-methylidenecyclohexyl)cyclohexyl]butyl]cyclohexyl]benzene?
The canonical SMILES for 1-butoxy-2-fluoro-4-[4-[4-[4-(4-methylidenecyclohexyl)cyclohexyl]butyl]cyclohexyl]benzene is C=C1CCC(C2CCC(CCCCC3CCC(c4ccc(OCCCC)c(F)c4)CC3)CC2)CC1.
What is the InChIKey of 1-butoxy-2-fluoro-4-[4-[4-[4-(4-methylidenecyclohexyl)cyclohexyl]butyl]cyclohexyl]benzene?
The InChIKey is MZDQTJDEEHSWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H51FO/c1-3-4-23-35-33-22-21-31(24-32(33)34)30-19-13-27(14-20-30)8-6-5-7-26-11-17-29(18-12-26)28-15-9-25(2)10-16-28/h21-22,24,26-30H,2-20,23H2,1H3.
What are the key properties of 1-butoxy-2-fluoro-4-[4-[4-[4-(4-methylidenecyclohexyl)cyclohexyl]butyl]cyclohexyl]benzene?
1-butoxy-2-fluoro-4-[4-[4-[4-(4-methylidenecyclohexyl)cyclohexyl]butyl]cyclohexyl]benzene has a molecular weight of 482.77 g/mol, XLogP of 10.39, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-2-fluoro-4-[4-[4-[4-(4-methylidenecyclohexyl)cyclohexyl]butyl]cyclohexyl]benzene is sourced from PubChem (CID 59498940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).