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

C38H57FO4 — CID 67884712

IUPAC[4-[3-(2-heptylcyclohexyl)propoxy]phenyl] 3-fluoro-4-nonoxybenzoate
SMILESCCCCCCCCCOc1ccc(C(=O)Oc2ccc(OCCCC3CCCCC3CCCCCCC)cc2)cc1F
InChIInChI=1S/C38H57FO4/c1-3-5-7-9-10-12-16-28-42-37-27-22-33(30-36(37)39)38(40)43-35-25-23-34(24-26-35)41-29-17-21-32-20-15-14-19-31(32)18-13-11-8-6-4-2/h22-27,30-32H,3-21,28-29H2,1-2H3
InChIKeyGIUTUOWJFJIHIA-UHFFFAOYSA-N
MW596.87 g/mol
LogP11.50
Rot. Bonds22

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

[4-[3-(2-heptylcyclohexyl)propoxy]phenyl] 3-fluoro-4-nonoxybenzoate (PubChem CID 67884712) has the molecular formula C38H57FO4 and a molecular weight of 596.87 g/mol. Its IUPAC name is [4-[3-(2-heptylcyclohexyl)propoxy]phenyl] 3-fluoro-4-nonoxybenzoate.

Molecular Properties

Compound Name[4-[3-(2-heptylcyclohexyl)propoxy]phenyl] 3-fluoro-4-nonoxybenzoate
PubChem CID67884712
Molecular FormulaC38H57FO4
Molecular Weight596.87 g/mol
Exact Mass596.42
IUPAC Name[4-[3-(2-heptylcyclohexyl)propoxy]phenyl] 3-fluoro-4-nonoxybenzoate
SMILESCCCCCCCCCOc1ccc(C(=O)Oc2ccc(OCCCC3CCCCC3CCCCCCC)cc2)cc1F
InChIInChI=1S/C38H57FO4/c1-3-5-7-9-10-12-16-28-42-37-27-22-33(30-36(37)39)38(40)43-35-25-23-34(24-26-35)41-29-17-21-32-20-15-14-19-31(32)18-13-11-8-6-4-2/h22-27,30-32H,3-21,28-29H2,1-2H3
InChIKeyGIUTUOWJFJIHIA-UHFFFAOYSA-N
XLogP11.50
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.87
LogP ≤ 511.50
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-heptoxybenzoate
CID 67885057
[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-nonoxybenzoate?
The IUPAC name of [4-[3-(2-heptylcyclohexyl)propoxy]phenyl] 3-fluoro-4-nonoxybenzoate (CID 67884712) is [4-[3-(2-heptylcyclohexyl)propoxy]phenyl] 3-fluoro-4-nonoxybenzoate.
What is the SMILES notation for [4-[3-(2-heptylcyclohexyl)propoxy]phenyl] 3-fluoro-4-nonoxybenzoate?
The canonical SMILES for [4-[3-(2-heptylcyclohexyl)propoxy]phenyl] 3-fluoro-4-nonoxybenzoate is CCCCCCCCCOc1ccc(C(=O)Oc2ccc(OCCCC3CCCCC3CCCCCCC)cc2)cc1F.
What is the InChIKey of [4-[3-(2-heptylcyclohexyl)propoxy]phenyl] 3-fluoro-4-nonoxybenzoate?
The InChIKey is GIUTUOWJFJIHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H57FO4/c1-3-5-7-9-10-12-16-28-42-37-27-22-33(30-36(37)39)38(40)43-35-25-23-34(24-26-35)41-29-17-21-32-20-15-14-19-31(32)18-13-11-8-6-4-2/h22-27,30-32H,3-21,28-29H2,1-2H3.
What are the key properties of [4-[3-(2-heptylcyclohexyl)propoxy]phenyl] 3-fluoro-4-nonoxybenzoate?
[4-[3-(2-heptylcyclohexyl)propoxy]phenyl] 3-fluoro-4-nonoxybenzoate has a molecular weight of 596.87 g/mol, XLogP of 11.50, 22 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-nonoxybenzoate is sourced from PubChem (CID 67884712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).