[4-(2-fluoro-4-propylphenyl)phenyl] (4-propylcyclohexyl) carbonate

C25H31FO3 — CID 70483752

IUPAC[4-(2-fluoro-4-propylphenyl)phenyl] (4-propylcyclohexyl) carbonate
SMILESCCCc1ccc(-c2ccc(OC(=O)OC3CCC(CCC)CC3)cc2)c(F)c1
InChIInChI=1S/C25H31FO3/c1-3-5-18-7-12-21(13-8-18)28-25(27)29-22-14-10-20(11-15-22)23-16-9-19(6-4-2)17-24(23)26/h9-11,14-18,21H,3-8,12-13H2,1-2H3
InChIKeyDMVNFLZXTYDKGL-UHFFFAOYSA-N
MW398.52 g/mol
LogP7.32
Rot. Bonds7

About [4-(2-fluoro-4-propylphenyl)phenyl] (4-propylcyclohexyl) carbonate

[4-(2-fluoro-4-propylphenyl)phenyl] (4-propylcyclohexyl) carbonate (PubChem CID 70483752) has the molecular formula C25H31FO3 and a molecular weight of 398.52 g/mol. Its IUPAC name is [4-(2-fluoro-4-propylphenyl)phenyl] (4-propylcyclohexyl) carbonate.

Molecular Properties

Compound Name[4-(2-fluoro-4-propylphenyl)phenyl] (4-propylcyclohexyl) carbonate
PubChem CID70483752
Molecular FormulaC25H31FO3
Molecular Weight398.52 g/mol
Exact Mass398.23
IUPAC Name[4-(2-fluoro-4-propylphenyl)phenyl] (4-propylcyclohexyl) carbonate
SMILESCCCc1ccc(-c2ccc(OC(=O)OC3CCC(CCC)CC3)cc2)c(F)c1
InChIInChI=1S/C25H31FO3/c1-3-5-18-7-12-21(13-8-18)28-25(27)29-22-14-10-20(11-15-22)23-16-9-19(6-4-2)17-24(23)26/h9-11,14-18,21H,3-8,12-13H2,1-2H3
InChIKeyDMVNFLZXTYDKGL-UHFFFAOYSA-N
XLogP7.32
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.52
LogP ≤ 57.32
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-[4-(4-butylcyclohexyl)-2-fluorophenyl]phenyl] (4-propylcyclohexyl) carbonate
CID 70520736
(4-ethoxyphenyl) [4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl] carbonate
CID 70484285
(4-ethoxyphenyl) (4-propylcyclohexyl) carbonate
CID 70557421
[4-(2-fluoro-4-propylphenyl)phenyl] (4-pentylphenyl) carbonate
CID 70483025
[4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl] propyl carbonate
CID 70483645
1-(4-chlorophenyl)-2-fluoro-4-[2-[4-[2-(4-propylphenyl)ethyl]cyclohexyl]ethyl]benzene
CID 54325474
2-fluoro-4-[2-[4-(methoxymethyl)cyclohexyl]ethyl]-1-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]benzene
CID 54120723
2-fluoro-4-[2-(4-propylcyclohexyl)ethyl]-1-[4-(trifluoromethyl)phenyl]benzene
CID 54061362
(4-propylphenyl) 4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]benzoate
CID 18596409
2-fluoro-4-propyl-1-[4-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]phenyl]benzene
CID 67943668
2-fluoro-4-[(4-hexylcyclohexyl)methoxy]-1-(4-propylphenyl)benzene
CID 67791114
2-fluoro-4-propyl-1-[4-[2-(4-prop-1-ynylcyclohexyl)ethyl]phenyl]benzene
CID 18653634

Frequently Asked Questions

What is the IUPAC name of [4-(2-fluoro-4-propylphenyl)phenyl] (4-propylcyclohexyl) carbonate?
The IUPAC name of [4-(2-fluoro-4-propylphenyl)phenyl] (4-propylcyclohexyl) carbonate (CID 70483752) is [4-(2-fluoro-4-propylphenyl)phenyl] (4-propylcyclohexyl) carbonate.
What is the SMILES notation for [4-(2-fluoro-4-propylphenyl)phenyl] (4-propylcyclohexyl) carbonate?
The canonical SMILES for [4-(2-fluoro-4-propylphenyl)phenyl] (4-propylcyclohexyl) carbonate is CCCc1ccc(-c2ccc(OC(=O)OC3CCC(CCC)CC3)cc2)c(F)c1.
What is the InChIKey of [4-(2-fluoro-4-propylphenyl)phenyl] (4-propylcyclohexyl) carbonate?
The InChIKey is DMVNFLZXTYDKGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FO3/c1-3-5-18-7-12-21(13-8-18)28-25(27)29-22-14-10-20(11-15-22)23-16-9-19(6-4-2)17-24(23)26/h9-11,14-18,21H,3-8,12-13H2,1-2H3.
What are the key properties of [4-(2-fluoro-4-propylphenyl)phenyl] (4-propylcyclohexyl) carbonate?
[4-(2-fluoro-4-propylphenyl)phenyl] (4-propylcyclohexyl) carbonate has a molecular weight of 398.52 g/mol, XLogP of 7.32, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-fluoro-4-propylphenyl)phenyl] (4-propylcyclohexyl) carbonate is sourced from PubChem (CID 70483752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).