(4-cyclohexylphenyl) 2,3-difluoro-4-nonoxybenzoate

C28H36F2O3 — CID 54408431

IUPAC(4-cyclohexylphenyl) 2,3-difluoro-4-nonoxybenzoate
SMILESCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C3CCCCC3)cc2)c(F)c1F
InChIInChI=1S/C28H36F2O3/c1-2-3-4-5-6-7-11-20-32-25-19-18-24(26(29)27(25)30)28(31)33-23-16-14-22(15-17-23)21-12-9-8-10-13-21/h14-19,21H,2-13,20H2,1H3
InChIKeyKPOXBZMZKVPYGH-UHFFFAOYSA-N
MW458.59 g/mol
LogP8.36
Rot. Bonds12

About (4-cyclohexylphenyl) 2,3-difluoro-4-nonoxybenzoate

(4-cyclohexylphenyl) 2,3-difluoro-4-nonoxybenzoate (PubChem CID 54408431) has the molecular formula C28H36F2O3 and a molecular weight of 458.59 g/mol. Its IUPAC name is (4-cyclohexylphenyl) 2,3-difluoro-4-nonoxybenzoate.

Molecular Properties

Compound Name(4-cyclohexylphenyl) 2,3-difluoro-4-nonoxybenzoate
PubChem CID54408431
Molecular FormulaC28H36F2O3
Molecular Weight458.59 g/mol
Exact Mass458.26
IUPAC Name(4-cyclohexylphenyl) 2,3-difluoro-4-nonoxybenzoate
SMILESCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C3CCCCC3)cc2)c(F)c1F
InChIInChI=1S/C28H36F2O3/c1-2-3-4-5-6-7-11-20-32-25-19-18-24(26(29)27(25)30)28(31)33-23-16-14-22(15-17-23)21-12-9-8-10-13-21/h14-19,21H,2-13,20H2,1H3
InChIKeyKPOXBZMZKVPYGH-UHFFFAOYSA-N
XLogP8.36
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.59
LogP ≤ 58.36
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-cyclohexylphenyl) 4-decoxybenzoate
CID 70557879
3-[4-(2,3-difluoro-4-pentoxybenzoyl)oxyphenyl]prop-2-enoic acid
CID 77274188
(4-cyclohexylphenyl) 4-hexoxycyclohexane-1-carboxylate
CID 70557261
1-butoxy-4-(4-cyclohexylphenyl)-2,3-difluorobenzene
CID 173349643
1-cyclohexyl-4-heptoxybenzene
CID 56628106
[4-(4-octan-2-yloxycarbonylphenoxy)carbonylphenyl] 2,3-difluoro-4-octoxybenzoate
CID 101009534
[4-[4-(4-pentylcyclohexyl)but-3-enyl]phenyl] 2,3-difluoro-4-nonoxybenzoate
CID 54225781
[4-[1-(4-pentylcyclohexyl)but-3-enyl]phenyl] 2,3-difluoro-4-octoxybenzoate
CID 67857218
[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]phenyl] 2,3-difluoro-4-undecoxybenzoate
CID 67857417
[4-(2-octoxypyrimidin-5-yl)phenyl] 2,3-difluoro-4-methoxybenzoate
CID 59928940
4-(4-cyclohexylphenyl)-2-fluoro-1-octoxybenzene
CID 173349723
1-cyclohexyl-1-pentylcyclohexane;2,3-difluoro-4-octoxybenzoic acid
CID 67843593

Frequently Asked Questions

What is the IUPAC name of (4-cyclohexylphenyl) 2,3-difluoro-4-nonoxybenzoate?
The IUPAC name of (4-cyclohexylphenyl) 2,3-difluoro-4-nonoxybenzoate (CID 54408431) is (4-cyclohexylphenyl) 2,3-difluoro-4-nonoxybenzoate.
What is the SMILES notation for (4-cyclohexylphenyl) 2,3-difluoro-4-nonoxybenzoate?
The canonical SMILES for (4-cyclohexylphenyl) 2,3-difluoro-4-nonoxybenzoate is CCCCCCCCCOc1ccc(C(=O)Oc2ccc(C3CCCCC3)cc2)c(F)c1F.
What is the InChIKey of (4-cyclohexylphenyl) 2,3-difluoro-4-nonoxybenzoate?
The InChIKey is KPOXBZMZKVPYGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F2O3/c1-2-3-4-5-6-7-11-20-32-25-19-18-24(26(29)27(25)30)28(31)33-23-16-14-22(15-17-23)21-12-9-8-10-13-21/h14-19,21H,2-13,20H2,1H3.
What are the key properties of (4-cyclohexylphenyl) 2,3-difluoro-4-nonoxybenzoate?
(4-cyclohexylphenyl) 2,3-difluoro-4-nonoxybenzoate has a molecular weight of 458.59 g/mol, XLogP of 8.36, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclohexylphenyl) 2,3-difluoro-4-nonoxybenzoate is sourced from PubChem (CID 54408431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).