[4-(2-cyclohexylethyl)phenyl] 3-fluoro-4-undecoxybenzoate

C32H45FO3 — CID 173349952

IUPAC[4-(2-cyclohexylethyl)phenyl] 3-fluoro-4-undecoxybenzoate
SMILESCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(CCC3CCCCC3)cc2)cc1F
InChIInChI=1S/C32H45FO3/c1-2-3-4-5-6-7-8-9-13-24-35-31-23-20-28(25-30(31)33)32(34)36-29-21-18-27(19-22-29)17-16-26-14-11-10-12-15-26/h18-23,25-26H,2-17,24H2,1H3
InChIKeyWJJDHGWJAUIROI-UHFFFAOYSA-N
MW496.71 g/mol
LogP9.47
Rot. Bonds16

About [4-(2-cyclohexylethyl)phenyl] 3-fluoro-4-undecoxybenzoate

[4-(2-cyclohexylethyl)phenyl] 3-fluoro-4-undecoxybenzoate (PubChem CID 173349952) has the molecular formula C32H45FO3 and a molecular weight of 496.71 g/mol. Its IUPAC name is [4-(2-cyclohexylethyl)phenyl] 3-fluoro-4-undecoxybenzoate.

Molecular Properties

Compound Name[4-(2-cyclohexylethyl)phenyl] 3-fluoro-4-undecoxybenzoate
PubChem CID173349952
Molecular FormulaC32H45FO3
Molecular Weight496.71 g/mol
Exact Mass496.34
IUPAC Name[4-(2-cyclohexylethyl)phenyl] 3-fluoro-4-undecoxybenzoate
SMILESCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(CCC3CCCCC3)cc2)cc1F
InChIInChI=1S/C32H45FO3/c1-2-3-4-5-6-7-8-9-13-24-35-31-23-20-28(25-30(31)33)32(34)36-29-21-18-27(19-22-29)17-16-26-14-11-10-12-15-26/h18-23,25-26H,2-17,24H2,1H3
InChIKeyWJJDHGWJAUIROI-UHFFFAOYSA-N
XLogP9.47
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.71
LogP ≤ 59.47
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

(4-butylphenyl) 3-fluoro-4-pentoxybenzoate
CID 71386435
[4-[3-(4-heptylcyclohexyl)propoxy]phenyl] 3-fluoro-4-octoxybenzoate
CID 54558505
[4-[3-(4-pentylcyclohexyl)propoxy]phenyl] 3-fluoro-4-pentoxybenzoate
CID 54157619
[4-[3-(2-heptylcyclohexyl)propoxy]phenyl] 3-fluoro-4-nonoxybenzoate
CID 67884712
[4-[3-(2-heptylcyclohexyl)propoxy]phenyl] 3-fluoro-4-heptoxybenzoate
CID 67885057
[4-(5-octyl-1,3-dioxan-2-yl)phenyl] 4-(6-cyclopentylhexoxy)-3-fluorobenzoate
CID 19083476
[4-[3-(2-propylcyclohexyl)propoxy]phenyl] 3-fluoro-4-heptoxybenzoate
CID 67884636
[4-[3-(2-propylcyclohexyl)propoxy]phenyl] 4-decoxy-3-fluorobenzoate
CID 67884747
[4-[3-(2-pentylcyclohexyl)propoxy]phenyl] 3-fluoro-4-pentoxybenzoate
CID 67884612
(4-heptoxyphenyl) 3-fluoro-4-octoxybenzoate
CID 23220712
[4-[2-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]ethyl]phenyl] 3-fluoro-4-propoxybenzoate
CID 56607554
[4-(4-octoxyphenyl)phenyl] 3-fluoro-4-pentoxybenzoate
CID 19846982

Frequently Asked Questions

What is the IUPAC name of [4-(2-cyclohexylethyl)phenyl] 3-fluoro-4-undecoxybenzoate?
The IUPAC name of [4-(2-cyclohexylethyl)phenyl] 3-fluoro-4-undecoxybenzoate (CID 173349952) is [4-(2-cyclohexylethyl)phenyl] 3-fluoro-4-undecoxybenzoate.
What is the SMILES notation for [4-(2-cyclohexylethyl)phenyl] 3-fluoro-4-undecoxybenzoate?
The canonical SMILES for [4-(2-cyclohexylethyl)phenyl] 3-fluoro-4-undecoxybenzoate is CCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(CCC3CCCCC3)cc2)cc1F.
What is the InChIKey of [4-(2-cyclohexylethyl)phenyl] 3-fluoro-4-undecoxybenzoate?
The InChIKey is WJJDHGWJAUIROI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45FO3/c1-2-3-4-5-6-7-8-9-13-24-35-31-23-20-28(25-30(31)33)32(34)36-29-21-18-27(19-22-29)17-16-26-14-11-10-12-15-26/h18-23,25-26H,2-17,24H2,1H3.
What are the key properties of [4-(2-cyclohexylethyl)phenyl] 3-fluoro-4-undecoxybenzoate?
[4-(2-cyclohexylethyl)phenyl] 3-fluoro-4-undecoxybenzoate has a molecular weight of 496.71 g/mol, XLogP of 9.47, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-cyclohexylethyl)phenyl] 3-fluoro-4-undecoxybenzoate is sourced from PubChem (CID 173349952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).