[2-(1-fluorooctyl)-3-tridecyl-9H-xanthen-1-yl] propanoate

C37H55FO3 — CID 139938639

IUPAC[2-(1-fluorooctyl)-3-tridecyl-9H-xanthen-1-yl] propanoate
SMILESCCCCCCCCCCCCCc1cc2c(c(OC(=O)CC)c1C(F)CCCCCCC)Cc1ccccc1O2
InChIInChI=1S/C37H55FO3/c1-4-7-9-11-12-13-14-15-16-18-19-24-30-28-34-31(27-29-23-21-22-26-33(29)40-34)37(41-35(39)6-3)36(30)32(38)25-20-17-10-8-5-2/h21-23,26,28,32H,4-20,24-25,27H2,1-3H3
InChIKeyQNYLFHASAVUUMA-UHFFFAOYSA-N
MW566.84 g/mol
LogP11.92
Rot. Bonds21

About [2-(1-fluorooctyl)-3-tridecyl-9H-xanthen-1-yl] propanoate

[2-(1-fluorooctyl)-3-tridecyl-9H-xanthen-1-yl] propanoate (PubChem CID 139938639) has the molecular formula C37H55FO3 and a molecular weight of 566.84 g/mol. Its IUPAC name is [2-(1-fluorooctyl)-3-tridecyl-9H-xanthen-1-yl] propanoate.

Molecular Properties

Compound Name[2-(1-fluorooctyl)-3-tridecyl-9H-xanthen-1-yl] propanoate
PubChem CID139938639
Molecular FormulaC37H55FO3
Molecular Weight566.84 g/mol
Exact Mass566.41
IUPAC Name[2-(1-fluorooctyl)-3-tridecyl-9H-xanthen-1-yl] propanoate
SMILESCCCCCCCCCCCCCc1cc2c(c(OC(=O)CC)c1C(F)CCCCCCC)Cc1ccccc1O2
InChIInChI=1S/C37H55FO3/c1-4-7-9-11-12-13-14-15-16-18-19-24-30-28-34-31(27-29-23-21-22-26-33(29)40-34)37(41-35(39)6-3)36(30)32(38)25-20-17-10-8-5-2/h21-23,26,28,32H,4-20,24-25,27H2,1-3H3
InChIKeyQNYLFHASAVUUMA-UHFFFAOYSA-N
XLogP11.92
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.84
LogP ≤ 511.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-dodecyl-9H-xanthene-1-carboxylic acid
CID 53428154
(2-hexylphenyl) propanoate
CID 173224312
(3-octyl-2-propanoyloxyphenyl) propanoate
CID 90024469
[di(icosyl)amino] 9H-xanthene-1-carboxylate
CID 87721871
(2-heptanoyloxy-3-heptylphenyl) heptanoate
CID 90024694
(3-hexyl-2-octanoyloxyphenyl) octanoate
CID 90025044
(2-octanoyloxy-3-pentylphenyl) octanoate
CID 90031698
(2-heptanoyloxy-3-hexylphenyl) heptanoate
CID 90023843
[3-heptyl-2-(6-methylheptanoyloxy)phenyl] 6-methylheptanoate
CID 90032144
butyl 9H-xanthene-1-carboxylate;zinc
CID 66657389
1-(2-hexadecylphenyl)heptadecan-1-amine
CID 70401648
2-(2-methylbutoxy)-9H-xanthene-1-carboxylic acid;molybdenum;2-pentoxy-9H-xanthene-1-carboxylic acid
CID 87721865

Frequently Asked Questions

What is the IUPAC name of [2-(1-fluorooctyl)-3-tridecyl-9H-xanthen-1-yl] propanoate?
The IUPAC name of [2-(1-fluorooctyl)-3-tridecyl-9H-xanthen-1-yl] propanoate (CID 139938639) is [2-(1-fluorooctyl)-3-tridecyl-9H-xanthen-1-yl] propanoate.
What is the SMILES notation for [2-(1-fluorooctyl)-3-tridecyl-9H-xanthen-1-yl] propanoate?
The canonical SMILES for [2-(1-fluorooctyl)-3-tridecyl-9H-xanthen-1-yl] propanoate is CCCCCCCCCCCCCc1cc2c(c(OC(=O)CC)c1C(F)CCCCCCC)Cc1ccccc1O2.
What is the InChIKey of [2-(1-fluorooctyl)-3-tridecyl-9H-xanthen-1-yl] propanoate?
The InChIKey is QNYLFHASAVUUMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H55FO3/c1-4-7-9-11-12-13-14-15-16-18-19-24-30-28-34-31(27-29-23-21-22-26-33(29)40-34)37(41-35(39)6-3)36(30)32(38)25-20-17-10-8-5-2/h21-23,26,28,32H,4-20,24-25,27H2,1-3H3.
What are the key properties of [2-(1-fluorooctyl)-3-tridecyl-9H-xanthen-1-yl] propanoate?
[2-(1-fluorooctyl)-3-tridecyl-9H-xanthen-1-yl] propanoate has a molecular weight of 566.84 g/mol, XLogP of 11.92, 21 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-fluorooctyl)-3-tridecyl-9H-xanthen-1-yl] propanoate is sourced from PubChem (CID 139938639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).