[4-[3-(2-propylcyclohexyl)propoxy]phenyl] 4-decoxy-3-fluorobenzoate

C35H51FO4 — CID 67884747

IUPAC[4-[3-(2-propylcyclohexyl)propoxy]phenyl] 4-decoxy-3-fluorobenzoate
SMILESCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(OCCCC3CCCCC3CCC)cc2)cc1F
InChIInChI=1S/C35H51FO4/c1-3-5-6-7-8-9-10-13-25-39-34-24-19-30(27-33(34)36)35(37)40-32-22-20-31(21-23-32)38-26-14-18-29-17-12-11-16-28(29)15-4-2/h19-24,27-29H,3-18,25-26H2,1-2H3
InChIKeyFMEHWIXBQYNTJX-UHFFFAOYSA-N
MW554.79 g/mol
LogP10.33
Rot. Bonds19

About [4-[3-(2-propylcyclohexyl)propoxy]phenyl] 4-decoxy-3-fluorobenzoate

[4-[3-(2-propylcyclohexyl)propoxy]phenyl] 4-decoxy-3-fluorobenzoate (PubChem CID 67884747) has the molecular formula C35H51FO4 and a molecular weight of 554.79 g/mol. Its IUPAC name is [4-[3-(2-propylcyclohexyl)propoxy]phenyl] 4-decoxy-3-fluorobenzoate.

Molecular Properties

Compound Name[4-[3-(2-propylcyclohexyl)propoxy]phenyl] 4-decoxy-3-fluorobenzoate
PubChem CID67884747
Molecular FormulaC35H51FO4
Molecular Weight554.79 g/mol
Exact Mass554.38
IUPAC Name[4-[3-(2-propylcyclohexyl)propoxy]phenyl] 4-decoxy-3-fluorobenzoate
SMILESCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(OCCCC3CCCCC3CCC)cc2)cc1F
InChIInChI=1S/C35H51FO4/c1-3-5-6-7-8-9-10-13-25-39-34-24-19-30(27-33(34)36)35(37)40-32-22-20-31(21-23-32)38-26-14-18-29-17-12-11-16-28(29)15-4-2/h19-24,27-29H,3-18,25-26H2,1-2H3
InChIKeyFMEHWIXBQYNTJX-UHFFFAOYSA-N
XLogP10.33
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.79
LogP ≤ 510.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[3-(2-propylcyclohexyl)propoxy]phenyl] 3-fluoro-4-heptoxybenzoate
CID 67884636
[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-[3-(2-pentylcyclohexyl)propoxy]phenyl] 3-fluoro-4-pentoxybenzoate
CID 67884612
[4-[3-(4-heptylcyclohexyl)propoxy]phenyl] 3-fluoro-4-octoxybenzoate
CID 54558505
(4-heptoxyphenyl) 3-fluoro-4-octoxybenzoate
CID 23220712
[4-[3-(4-pentylcyclohexyl)propoxy]phenyl] 3-fluoro-4-pentoxybenzoate
CID 54157619
[4-[3-(2-pentylcyclohexyl)propoxy]phenyl] 4-octoxybenzoate
CID 67884838
[4-(4-octoxyphenyl)phenyl] 3-fluoro-4-pentoxybenzoate
CID 19846982
[4-[3-(2-pentylcyclohexyl)propoxy]phenyl] 4-[3-(2-pentylcyclohexyl)propoxy]benzoate
CID 67884591
[4-(2-cyclohexylethyl)phenyl] 3-fluoro-4-undecoxybenzoate
CID 173349952
(3-fluoro-4-octoxyphenyl) 4-decoxybenzoate;(3-fluoro-4-octoxyphenyl) 4-undecoxybenzoate
CID 88595179

Frequently Asked Questions

What is the IUPAC name of [4-[3-(2-propylcyclohexyl)propoxy]phenyl] 4-decoxy-3-fluorobenzoate?
The IUPAC name of [4-[3-(2-propylcyclohexyl)propoxy]phenyl] 4-decoxy-3-fluorobenzoate (CID 67884747) is [4-[3-(2-propylcyclohexyl)propoxy]phenyl] 4-decoxy-3-fluorobenzoate.
What is the SMILES notation for [4-[3-(2-propylcyclohexyl)propoxy]phenyl] 4-decoxy-3-fluorobenzoate?
The canonical SMILES for [4-[3-(2-propylcyclohexyl)propoxy]phenyl] 4-decoxy-3-fluorobenzoate is CCCCCCCCCCOc1ccc(C(=O)Oc2ccc(OCCCC3CCCCC3CCC)cc2)cc1F.
What is the InChIKey of [4-[3-(2-propylcyclohexyl)propoxy]phenyl] 4-decoxy-3-fluorobenzoate?
The InChIKey is FMEHWIXBQYNTJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H51FO4/c1-3-5-6-7-8-9-10-13-25-39-34-24-19-30(27-33(34)36)35(37)40-32-22-20-31(21-23-32)38-26-14-18-29-17-12-11-16-28(29)15-4-2/h19-24,27-29H,3-18,25-26H2,1-2H3.
What are the key properties of [4-[3-(2-propylcyclohexyl)propoxy]phenyl] 4-decoxy-3-fluorobenzoate?
[4-[3-(2-propylcyclohexyl)propoxy]phenyl] 4-decoxy-3-fluorobenzoate has a molecular weight of 554.79 g/mol, XLogP of 10.33, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(2-propylcyclohexyl)propoxy]phenyl] 4-decoxy-3-fluorobenzoate is sourced from PubChem (CID 67884747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).