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

C25H31FO3 — CID 70483645

IUPAC[4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl] propyl carbonate
SMILESCCCOC(=O)Oc1ccc(-c2ccc(C3CCC(CCC)CC3)cc2F)cc1
InChIInChI=1S/C25H31FO3/c1-3-5-18-6-8-19(9-7-18)21-12-15-23(24(26)17-21)20-10-13-22(14-11-20)29-25(27)28-16-4-2/h10-15,17-19H,3-9,16H2,1-2H3
InChIKeyBRHOITAJMCPZPZ-UHFFFAOYSA-N
MW398.52 g/mol
LogP7.49
Rot. Bonds7

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

[4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl] propyl carbonate (PubChem CID 70483645) has the molecular formula C25H31FO3 and a molecular weight of 398.52 g/mol. Its IUPAC name is [4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl] propyl carbonate.

Molecular Properties

Compound Name[4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl] propyl carbonate
PubChem CID70483645
Molecular FormulaC25H31FO3
Molecular Weight398.52 g/mol
Exact Mass398.23
IUPAC Name[4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl] propyl carbonate
SMILESCCCOC(=O)Oc1ccc(-c2ccc(C3CCC(CCC)CC3)cc2F)cc1
InChIInChI=1S/C25H31FO3/c1-3-5-18-6-8-19(9-7-18)21-12-15-23(24(26)17-21)20-10-13-22(14-11-20)29-25(27)28-16-4-2/h10-15,17-19H,3-9,16H2,1-2H3
InChIKeyBRHOITAJMCPZPZ-UHFFFAOYSA-N
XLogP7.49
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 ≤ 57.49
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-[4-(4-butylcyclohexyl)-2-fluorophenyl]phenyl] (4-propylcyclohexyl) carbonate
CID 70520736
[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl] octan-2-yl carbonate
CID 70520806
2-fluoro-4-[4-(3-methoxypropyl)cyclohexyl]-1-[4-(4-propylcyclohexyl)phenyl]benzene
CID 23297299
2,3-difluoro-1-[4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-methylbenzene
CID 67729692
(4-propylphenyl) 4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]benzoate
CID 18596409
[4-(2-fluoro-4-propylphenyl)phenyl] (4-propylcyclohexyl) carbonate
CID 70483752
2-fluoro-4-(4-pentylcyclohexyl)-1-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 3093740
2-fluoro-1-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 139656988
2,3-difluoro-1-[4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-pentoxybenzene
CID 67729736
CID 19080554
CID 19080554
2-fluoro-4-(4-methylphenyl)-1-[4-(4-propylcyclohexyl)phenyl]benzene
CID 121399728

Frequently Asked Questions

What is the IUPAC name of [4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl] propyl carbonate?
The IUPAC name of [4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl] propyl carbonate (CID 70483645) is [4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl] propyl carbonate.
What is the SMILES notation for [4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl] propyl carbonate?
The canonical SMILES for [4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl] propyl carbonate is CCCOC(=O)Oc1ccc(-c2ccc(C3CCC(CCC)CC3)cc2F)cc1.
What is the InChIKey of [4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl] propyl carbonate?
The InChIKey is BRHOITAJMCPZPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FO3/c1-3-5-18-6-8-19(9-7-18)21-12-15-23(24(26)17-21)20-10-13-22(14-11-20)29-25(27)28-16-4-2/h10-15,17-19H,3-9,16H2,1-2H3.
What are the key properties of [4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl] propyl carbonate?
[4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl] propyl carbonate has a molecular weight of 398.52 g/mol, XLogP of 7.49, 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-(4-propylcyclohexyl)phenyl]phenyl] propyl carbonate is sourced from PubChem (CID 70483645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).