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

C27H29FO3 — CID 70483025

IUPAC[4-(2-fluoro-4-propylphenyl)phenyl] (4-pentylphenyl) carbonate
SMILESCCCCCc1ccc(OC(=O)Oc2ccc(-c3ccc(CCC)cc3F)cc2)cc1
InChIInChI=1S/C27H29FO3/c1-3-5-6-8-20-9-14-23(15-10-20)30-27(29)31-24-16-12-22(13-17-24)25-18-11-21(7-4-2)19-26(25)28/h9-19H,3-8H2,1-2H3
InChIKeyAVDAORNJASEKSM-UHFFFAOYSA-N
MW420.52 g/mol
LogP7.76
Rot. Bonds9

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

[4-(2-fluoro-4-propylphenyl)phenyl] (4-pentylphenyl) carbonate (PubChem CID 70483025) has the molecular formula C27H29FO3 and a molecular weight of 420.52 g/mol. Its IUPAC name is [4-(2-fluoro-4-propylphenyl)phenyl] (4-pentylphenyl) carbonate.

Molecular Properties

Compound Name[4-(2-fluoro-4-propylphenyl)phenyl] (4-pentylphenyl) carbonate
PubChem CID70483025
Molecular FormulaC27H29FO3
Molecular Weight420.52 g/mol
Exact Mass420.21
IUPAC Name[4-(2-fluoro-4-propylphenyl)phenyl] (4-pentylphenyl) carbonate
SMILESCCCCCc1ccc(OC(=O)Oc2ccc(-c3ccc(CCC)cc3F)cc2)cc1
InChIInChI=1S/C27H29FO3/c1-3-5-6-8-20-9-14-23(15-10-20)30-27(29)31-24-16-12-22(13-17-24)25-18-11-21(7-4-2)19-26(25)28/h9-19H,3-8H2,1-2H3
InChIKeyAVDAORNJASEKSM-UHFFFAOYSA-N
XLogP7.76
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.52
LogP ≤ 57.76
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-(2-fluoro-4-hexylphenyl)phenyl] 2-methylidenebutanoate
CID 153494838
[4-(4-hexylphenyl)phenyl] 3-fluoro-4-(4-pentylphenyl)benzoate
CID 19847071
1-(4-butoxyphenyl)-2-fluoro-4-pentylbenzene
CID 67842431
2-fluoro-4-[3-fluoro-4-(4-pentylphenyl)phenyl]-1-(4-propylphenyl)benzene
CID 59547087
bis[4-(4-dodecylphenyl)phenyl] carbonate
CID 141076515
4-butyl-2-fluoro-1-[4-[2-(4-pentylphenyl)ethyl]phenyl]benzene
CID 19906913
2-fluoro-1-(4-heptylphenyl)-4-[2-(4-pentylphenyl)ethyl]benzene
CID 19906944
[4-(2-fluoro-4-undecylphenyl)phenyl] 5-pentylthiophene-2-carboxylate
CID 22709119
(4-fluorophenyl) (4-hexylphenyl) carbonate
CID 70425086
2-fluoro-4-[2-(4-methoxyphenyl)ethyl]-1-(4-propylphenyl)benzene
CID 19906916
[4-(2-fluoro-4-propylphenyl)phenyl] (4-propylcyclohexyl) carbonate
CID 70483752
2-[4-(2-fluoro-4-propylphenyl)phenyl]ethanol
CID 134432733

Frequently Asked Questions

What is the IUPAC name of [4-(2-fluoro-4-propylphenyl)phenyl] (4-pentylphenyl) carbonate?
The IUPAC name of [4-(2-fluoro-4-propylphenyl)phenyl] (4-pentylphenyl) carbonate (CID 70483025) is [4-(2-fluoro-4-propylphenyl)phenyl] (4-pentylphenyl) carbonate.
What is the SMILES notation for [4-(2-fluoro-4-propylphenyl)phenyl] (4-pentylphenyl) carbonate?
The canonical SMILES for [4-(2-fluoro-4-propylphenyl)phenyl] (4-pentylphenyl) carbonate is CCCCCc1ccc(OC(=O)Oc2ccc(-c3ccc(CCC)cc3F)cc2)cc1.
What is the InChIKey of [4-(2-fluoro-4-propylphenyl)phenyl] (4-pentylphenyl) carbonate?
The InChIKey is AVDAORNJASEKSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FO3/c1-3-5-6-8-20-9-14-23(15-10-20)30-27(29)31-24-16-12-22(13-17-24)25-18-11-21(7-4-2)19-26(25)28/h9-19H,3-8H2,1-2H3.
What are the key properties of [4-(2-fluoro-4-propylphenyl)phenyl] (4-pentylphenyl) carbonate?
[4-(2-fluoro-4-propylphenyl)phenyl] (4-pentylphenyl) carbonate has a molecular weight of 420.52 g/mol, XLogP of 7.76, 9 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-pentylphenyl) carbonate is sourced from PubChem (CID 70483025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).