[4-[4-(4-butylcyclohexyl)-2-fluorophenyl]phenyl] (4-propylcyclohexyl) carbonate

C32H43FO3 — CID 70520736

IUPAC[4-[4-(4-butylcyclohexyl)-2-fluorophenyl]phenyl] (4-propylcyclohexyl) carbonate
SMILESCCCCC1CCC(c2ccc(-c3ccc(OC(=O)OC4CCC(CCC)CC4)cc3)c(F)c2)CC1
InChIInChI=1S/C32H43FO3/c1-3-5-7-24-8-12-25(13-9-24)27-16-21-30(31(33)22-27)26-14-19-29(20-15-26)36-32(34)35-28-17-10-23(6-4-2)11-18-28/h14-16,19-25,28H,3-13,17-18H2,1-2H3
InChIKeyCOVXICSVBIGRMJ-UHFFFAOYSA-N
MW494.69 g/mol
LogP9.83
Rot. Bonds9

About [4-[4-(4-butylcyclohexyl)-2-fluorophenyl]phenyl] (4-propylcyclohexyl) carbonate

[4-[4-(4-butylcyclohexyl)-2-fluorophenyl]phenyl] (4-propylcyclohexyl) carbonate (PubChem CID 70520736) has the molecular formula C32H43FO3 and a molecular weight of 494.69 g/mol. Its IUPAC name is [4-[4-(4-butylcyclohexyl)-2-fluorophenyl]phenyl] (4-propylcyclohexyl) carbonate.

Molecular Properties

Compound Name[4-[4-(4-butylcyclohexyl)-2-fluorophenyl]phenyl] (4-propylcyclohexyl) carbonate
PubChem CID70520736
Molecular FormulaC32H43FO3
Molecular Weight494.69 g/mol
Exact Mass494.32
IUPAC Name[4-[4-(4-butylcyclohexyl)-2-fluorophenyl]phenyl] (4-propylcyclohexyl) carbonate
SMILESCCCCC1CCC(c2ccc(-c3ccc(OC(=O)OC4CCC(CCC)CC4)cc3)c(F)c2)CC1
InChIInChI=1S/C32H43FO3/c1-3-5-7-24-8-12-25(13-9-24)27-16-21-30(31(33)22-27)26-14-19-29(20-15-26)36-32(34)35-28-17-10-23(6-4-2)11-18-28/h14-16,19-25,28H,3-13,17-18H2,1-2H3
InChIKeyCOVXICSVBIGRMJ-UHFFFAOYSA-N
XLogP9.83
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.69
LogP ≤ 59.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-ethoxyphenyl) [4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl] carbonate
CID 70484285
[4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl] propyl carbonate
CID 70483645
[4-(2-fluoro-4-propylphenyl)phenyl] (4-propylcyclohexyl) carbonate
CID 70483752
[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl] octan-2-yl carbonate
CID 70520806
(4-propylphenyl) 4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]benzoate
CID 18596409
2-fluoro-4-(4-pentylcyclohexyl)-1-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 3093740
1-[4-[2-(4-ethoxyphenyl)ethyl]phenyl]-2-fluoro-4-(4-pentylcyclohexyl)benzene
CID 67901195
2-fluoro-4-[4-(3-methoxypropyl)cyclohexyl]-1-[4-(4-propylcyclohexyl)phenyl]benzene
CID 23297299
(4-propylcyclohexyl) 4-(4-butylcyclohexyl)benzoate
CID 3085888
tris(4-(4-butylcyclohexyl)-2-fluoro-1-[4-(4-methylcyclohexyl)phenyl]benzene);bis(4-(4-ethylcyclohexyl)-2-fluoro-1-[4-(4-methylcyclohexyl)phenyl]benzene);tris(2-fluoro-1-[4-(4-methylcyclohexyl)phenyl]-4-(4-pentylcyclohexyl)benzene);bis(2-fluoro-1-[4-(4-methylcyclohexyl)phenyl]-4-(4-propylcyclohexyl)benzene);methane
CID 157086367
1-[4-(4-butylcyclohexyl)-2-fluorophenyl]-3,5-difluorobenzene
CID 139710939
2,3-difluoro-1-[4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-pentoxybenzene
CID 67729736

Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-butylcyclohexyl)-2-fluorophenyl]phenyl] (4-propylcyclohexyl) carbonate?
The IUPAC name of [4-[4-(4-butylcyclohexyl)-2-fluorophenyl]phenyl] (4-propylcyclohexyl) carbonate (CID 70520736) is [4-[4-(4-butylcyclohexyl)-2-fluorophenyl]phenyl] (4-propylcyclohexyl) carbonate.
What is the SMILES notation for [4-[4-(4-butylcyclohexyl)-2-fluorophenyl]phenyl] (4-propylcyclohexyl) carbonate?
The canonical SMILES for [4-[4-(4-butylcyclohexyl)-2-fluorophenyl]phenyl] (4-propylcyclohexyl) carbonate is CCCCC1CCC(c2ccc(-c3ccc(OC(=O)OC4CCC(CCC)CC4)cc3)c(F)c2)CC1.
What is the InChIKey of [4-[4-(4-butylcyclohexyl)-2-fluorophenyl]phenyl] (4-propylcyclohexyl) carbonate?
The InChIKey is COVXICSVBIGRMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43FO3/c1-3-5-7-24-8-12-25(13-9-24)27-16-21-30(31(33)22-27)26-14-19-29(20-15-26)36-32(34)35-28-17-10-23(6-4-2)11-18-28/h14-16,19-25,28H,3-13,17-18H2,1-2H3.
What are the key properties of [4-[4-(4-butylcyclohexyl)-2-fluorophenyl]phenyl] (4-propylcyclohexyl) carbonate?
[4-[4-(4-butylcyclohexyl)-2-fluorophenyl]phenyl] (4-propylcyclohexyl) carbonate has a molecular weight of 494.69 g/mol, XLogP of 9.83, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-butylcyclohexyl)-2-fluorophenyl]phenyl] (4-propylcyclohexyl) carbonate is sourced from PubChem (CID 70520736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).