[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl] octan-2-yl carbonate

C32H45FO3 — CID 70520806

IUPAC[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl] octan-2-yl carbonate
SMILESCCCCCCC(C)OC(=O)Oc1ccc(-c2ccc(C3CCC(CCCCC)CC3)cc2F)cc1
InChIInChI=1S/C32H45FO3/c1-4-6-8-10-11-24(3)35-32(34)36-29-20-17-27(18-21-29)30-22-19-28(23-31(30)33)26-15-13-25(14-16-26)12-9-7-5-2/h17-26H,4-16H2,1-3H3
InChIKeyWVSBDSZMYQHTKE-UHFFFAOYSA-N
MW496.71 g/mol
LogP10.22
Rot. Bonds13

About [4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl] octan-2-yl carbonate

[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl] octan-2-yl carbonate (PubChem CID 70520806) has the molecular formula C32H45FO3 and a molecular weight of 496.71 g/mol. Its IUPAC name is [4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl] octan-2-yl carbonate.

Molecular Properties

Compound Name[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl] octan-2-yl carbonate
PubChem CID70520806
Molecular FormulaC32H45FO3
Molecular Weight496.71 g/mol
Exact Mass496.34
IUPAC Name[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl] octan-2-yl carbonate
SMILESCCCCCCC(C)OC(=O)Oc1ccc(-c2ccc(C3CCC(CCCCC)CC3)cc2F)cc1
InChIInChI=1S/C32H45FO3/c1-4-6-8-10-11-24(3)35-32(34)36-29-20-17-27(18-21-29)30-22-19-28(23-31(30)33)26-15-13-25(14-16-26)12-9-7-5-2/h17-26H,4-16H2,1-3H3
InChIKeyWVSBDSZMYQHTKE-UHFFFAOYSA-N
XLogP10.22
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.71
LogP ≤ 510.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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
2-fluoro-4-(4-pentylcyclohexyl)-1-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 3093740
(4-propylphenyl) 4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]benzoate
CID 18596409
[4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl] propyl carbonate
CID 70483645
1-[4-[2-(4-ethoxyphenyl)ethyl]phenyl]-2-fluoro-4-(4-pentylcyclohexyl)benzene
CID 67901195
1,2-difluoro-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]benzene
CID 10882919
[(2S)-1,1,1-trifluorodecan-2-yl] 2-fluoro-4-(4-pentylcyclohexyl)benzoate
CID 22848705
5-[2-fluoro-4-(4-hexylcyclohexyl)phenyl]-2-(trifluoromethyl)pyridine
CID 19765365
[4-[4-(4-octylcyclohexyl)phenyl]phenyl] acetate
CID 20539279
2,3-difluoro-1-[4-[2-fluoro-4-(4-heptylcyclohexyl)phenyl]phenyl]-4-propoxybenzene
CID 67730033
2-[3-fluoro-4-(4-methoxyphenyl)phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22384470

Frequently Asked Questions

What is the IUPAC name of [4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl] octan-2-yl carbonate?
The IUPAC name of [4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl] octan-2-yl carbonate (CID 70520806) is [4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl] octan-2-yl carbonate.
What is the SMILES notation for [4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl] octan-2-yl carbonate?
The canonical SMILES for [4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl] octan-2-yl carbonate is CCCCCCC(C)OC(=O)Oc1ccc(-c2ccc(C3CCC(CCCCC)CC3)cc2F)cc1.
What is the InChIKey of [4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl] octan-2-yl carbonate?
The InChIKey is WVSBDSZMYQHTKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45FO3/c1-4-6-8-10-11-24(3)35-32(34)36-29-20-17-27(18-21-29)30-22-19-28(23-31(30)33)26-15-13-25(14-16-26)12-9-7-5-2/h17-26H,4-16H2,1-3H3.
What are the key properties of [4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl] octan-2-yl carbonate?
[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl] octan-2-yl carbonate has a molecular weight of 496.71 g/mol, XLogP of 10.22, 13 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-pentylcyclohexyl)phenyl]phenyl] octan-2-yl carbonate is sourced from PubChem (CID 70520806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).