(4-octylphenyl) 4-(2-chloro-3-methylbutanoyl)oxy-3-fluorobenzoate

C26H32ClFO4 — CID 19846990

IUPAC(4-octylphenyl) 4-(2-chloro-3-methylbutanoyl)oxy-3-fluorobenzoate
SMILESCCCCCCCCc1ccc(OC(=O)c2ccc(OC(=O)C(Cl)C(C)C)c(F)c2)cc1
InChIInChI=1S/C26H32ClFO4/c1-4-5-6-7-8-9-10-19-11-14-21(15-12-19)31-25(29)20-13-16-23(22(28)17-20)32-26(30)24(27)18(2)3/h11-18,24H,4-10H2,1-3H3
InChIKeyFZGVXQHZLILZKL-UHFFFAOYSA-N
MW462.99 g/mol
LogP7.12
Rot. Bonds12

About (4-octylphenyl) 4-(2-chloro-3-methylbutanoyl)oxy-3-fluorobenzoate

(4-octylphenyl) 4-(2-chloro-3-methylbutanoyl)oxy-3-fluorobenzoate (PubChem CID 19846990) has the molecular formula C26H32ClFO4 and a molecular weight of 462.99 g/mol. Its IUPAC name is (4-octylphenyl) 4-(2-chloro-3-methylbutanoyl)oxy-3-fluorobenzoate.

Molecular Properties

Compound Name(4-octylphenyl) 4-(2-chloro-3-methylbutanoyl)oxy-3-fluorobenzoate
PubChem CID19846990
Molecular FormulaC26H32ClFO4
Molecular Weight462.99 g/mol
Exact Mass462.20
IUPAC Name(4-octylphenyl) 4-(2-chloro-3-methylbutanoyl)oxy-3-fluorobenzoate
SMILESCCCCCCCCc1ccc(OC(=O)c2ccc(OC(=O)C(Cl)C(C)C)c(F)c2)cc1
InChIInChI=1S/C26H32ClFO4/c1-4-5-6-7-8-9-10-19-11-14-21(15-12-19)31-25(29)20-13-16-23(22(28)17-20)32-26(30)24(27)18(2)3/h11-18,24H,4-10H2,1-3H3
InChIKeyFZGVXQHZLILZKL-UHFFFAOYSA-N
XLogP7.12
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.99
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-pentylphenyl) 4-(2-chloro-3-methylbutanoyl)oxy-3-fluorobenzoate
CID 19846851
(4-pentylphenyl) 3-chloro-4-(2-chloro-3-methylbutanoyl)oxybenzoate
CID 19847107
(4-butylphenyl) 3-fluoro-4-pentoxybenzoate
CID 71386435
[4-[2-[4-(2-chloro-3-methylbutanoyl)oxyphenyl]ethyl]phenyl] 4-octoxybenzoate
CID 102016061
[3-chloro-5-[3-fluoro-4-[4-(4-hexylphenyl)benzoyl]oxybenzoyl]oxyphenyl] 3-fluoro-4-[4-(4-hexylphenyl)benzoyl]oxybenzoate
CID 102466790
[4-(4-hexylphenyl)phenyl] 3-fluoro-4-(4-pentylphenyl)benzoate
CID 19847071
(4-octoxyphenyl) 4-(2-chloro-3-methylbutanoyl)oxy-3-cyanobenzoate
CID 19847106
[4-(5-nonylpyrimidin-2-yl)phenyl] 4-(2-chloro-3-methylbutanoyl)oxybenzoate
CID 19844473
4-[4-(4-decylphenyl)benzoyl]oxy-3-fluorobenzoic acid
CID 139666010
3-fluoro-4-(4-hexylphenoxy)benzamide
CID 142415242
(2-fluoro-4-pentylphenyl) 6,7-difluoronaphthalene-2-carboxylate
CID 139853883
[4-(4-fluorobenzoyl)oxyphenyl] 4-pentylbenzoate
CID 71322059

Frequently Asked Questions

What is the IUPAC name of (4-octylphenyl) 4-(2-chloro-3-methylbutanoyl)oxy-3-fluorobenzoate?
The IUPAC name of (4-octylphenyl) 4-(2-chloro-3-methylbutanoyl)oxy-3-fluorobenzoate (CID 19846990) is (4-octylphenyl) 4-(2-chloro-3-methylbutanoyl)oxy-3-fluorobenzoate.
What is the SMILES notation for (4-octylphenyl) 4-(2-chloro-3-methylbutanoyl)oxy-3-fluorobenzoate?
The canonical SMILES for (4-octylphenyl) 4-(2-chloro-3-methylbutanoyl)oxy-3-fluorobenzoate is CCCCCCCCc1ccc(OC(=O)c2ccc(OC(=O)C(Cl)C(C)C)c(F)c2)cc1.
What is the InChIKey of (4-octylphenyl) 4-(2-chloro-3-methylbutanoyl)oxy-3-fluorobenzoate?
The InChIKey is FZGVXQHZLILZKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClFO4/c1-4-5-6-7-8-9-10-19-11-14-21(15-12-19)31-25(29)20-13-16-23(22(28)17-20)32-26(30)24(27)18(2)3/h11-18,24H,4-10H2,1-3H3.
What are the key properties of (4-octylphenyl) 4-(2-chloro-3-methylbutanoyl)oxy-3-fluorobenzoate?
(4-octylphenyl) 4-(2-chloro-3-methylbutanoyl)oxy-3-fluorobenzoate has a molecular weight of 462.99 g/mol, XLogP of 7.12, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-octylphenyl) 4-(2-chloro-3-methylbutanoyl)oxy-3-fluorobenzoate is sourced from PubChem (CID 19846990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).