[4-[3-(2-heptylcyclohexyl)propoxy]phenyl] 3-fluoro-4-heptoxybenzoate

C36H53FO4 — CID 67885057

IUPAC[4-[3-(2-heptylcyclohexyl)propoxy]phenyl] 3-fluoro-4-heptoxybenzoate
SMILESCCCCCCCOc1ccc(C(=O)Oc2ccc(OCCCC3CCCCC3CCCCCCC)cc2)cc1F
InChIInChI=1S/C36H53FO4/c1-3-5-7-9-11-16-29-17-12-13-18-30(29)19-15-27-39-32-21-23-33(24-22-32)41-36(38)31-20-25-35(34(37)28-31)40-26-14-10-8-6-4-2/h20-25,28-30H,3-19,26-27H2,1-2H3
InChIKeyDIBCLHQEVWWCQH-UHFFFAOYSA-N
MW568.81 g/mol
LogP10.72
Rot. Bonds20

About [4-[3-(2-heptylcyclohexyl)propoxy]phenyl] 3-fluoro-4-heptoxybenzoate

[4-[3-(2-heptylcyclohexyl)propoxy]phenyl] 3-fluoro-4-heptoxybenzoate (PubChem CID 67885057) has the molecular formula C36H53FO4 and a molecular weight of 568.81 g/mol. Its IUPAC name is [4-[3-(2-heptylcyclohexyl)propoxy]phenyl] 3-fluoro-4-heptoxybenzoate.

Molecular Properties

Compound Name[4-[3-(2-heptylcyclohexyl)propoxy]phenyl] 3-fluoro-4-heptoxybenzoate
PubChem CID67885057
Molecular FormulaC36H53FO4
Molecular Weight568.81 g/mol
Exact Mass568.39
IUPAC Name[4-[3-(2-heptylcyclohexyl)propoxy]phenyl] 3-fluoro-4-heptoxybenzoate
SMILESCCCCCCCOc1ccc(C(=O)Oc2ccc(OCCCC3CCCCC3CCCCCCC)cc2)cc1F
InChIInChI=1S/C36H53FO4/c1-3-5-7-9-11-16-29-17-12-13-18-30(29)19-15-27-39-32-21-23-33(24-22-32)41-36(38)31-20-25-35(34(37)28-31)40-26-14-10-8-6-4-2/h20-25,28-30H,3-19,26-27H2,1-2H3
InChIKeyDIBCLHQEVWWCQH-UHFFFAOYSA-N
XLogP10.72
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.81
LogP ≤ 510.72
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-heptylcyclohexyl)propoxy]phenyl] 3-fluoro-4-nonoxybenzoate
CID 67884712
[4-[3-(2-pentylcyclohexyl)propoxy]phenyl] 3-fluoro-4-pentoxybenzoate
CID 67884612
[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-(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-pentylcyclohexyl)propoxy]phenyl] 4-octoxybenzoate
CID 67884838
(4-heptoxyphenyl) 3-fluoro-4-octoxybenzoate
CID 23220712
[4-[3-(2-pentylcyclohexyl)propoxy]phenyl] 4-[3-(2-pentylcyclohexyl)propoxy]benzoate
CID 67884591
[4-(4-octoxyphenyl)phenyl] 3-fluoro-4-pentoxybenzoate
CID 19846982
[4-(2-cyclohexylethyl)phenyl] 3-fluoro-4-undecoxybenzoate
CID 173349952
(4-chlorophenyl) 4-[3-(2-pentylcyclohexyl)propoxy]benzoate
CID 67884576

Frequently Asked Questions

What is the IUPAC name of [4-[3-(2-heptylcyclohexyl)propoxy]phenyl] 3-fluoro-4-heptoxybenzoate?
The IUPAC name of [4-[3-(2-heptylcyclohexyl)propoxy]phenyl] 3-fluoro-4-heptoxybenzoate (CID 67885057) is [4-[3-(2-heptylcyclohexyl)propoxy]phenyl] 3-fluoro-4-heptoxybenzoate.
What is the SMILES notation for [4-[3-(2-heptylcyclohexyl)propoxy]phenyl] 3-fluoro-4-heptoxybenzoate?
The canonical SMILES for [4-[3-(2-heptylcyclohexyl)propoxy]phenyl] 3-fluoro-4-heptoxybenzoate is CCCCCCCOc1ccc(C(=O)Oc2ccc(OCCCC3CCCCC3CCCCCCC)cc2)cc1F.
What is the InChIKey of [4-[3-(2-heptylcyclohexyl)propoxy]phenyl] 3-fluoro-4-heptoxybenzoate?
The InChIKey is DIBCLHQEVWWCQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H53FO4/c1-3-5-7-9-11-16-29-17-12-13-18-30(29)19-15-27-39-32-21-23-33(24-22-32)41-36(38)31-20-25-35(34(37)28-31)40-26-14-10-8-6-4-2/h20-25,28-30H,3-19,26-27H2,1-2H3.
What are the key properties of [4-[3-(2-heptylcyclohexyl)propoxy]phenyl] 3-fluoro-4-heptoxybenzoate?
[4-[3-(2-heptylcyclohexyl)propoxy]phenyl] 3-fluoro-4-heptoxybenzoate has a molecular weight of 568.81 g/mol, XLogP of 10.72, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(2-heptylcyclohexyl)propoxy]phenyl] 3-fluoro-4-heptoxybenzoate is sourced from PubChem (CID 67885057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).