(4-pentylphenyl) 3-chloro-4-(2-chloro-3-methylbutanoyl)oxybenzoate

C23H26Cl2O4 — CID 19847107

IUPAC(4-pentylphenyl) 3-chloro-4-(2-chloro-3-methylbutanoyl)oxybenzoate
SMILESCCCCCc1ccc(OC(=O)c2ccc(OC(=O)C(Cl)C(C)C)c(Cl)c2)cc1
InChIInChI=1S/C23H26Cl2O4/c1-4-5-6-7-16-8-11-18(12-9-16)28-22(26)17-10-13-20(19(24)14-17)29-23(27)21(25)15(2)3/h8-15,21H,4-7H2,1-3H3
InChIKeySUSRRPFOYCGJBJ-UHFFFAOYSA-N
MW437.36 g/mol
LogP6.46
Rot. Bonds9

About (4-pentylphenyl) 3-chloro-4-(2-chloro-3-methylbutanoyl)oxybenzoate

(4-pentylphenyl) 3-chloro-4-(2-chloro-3-methylbutanoyl)oxybenzoate (PubChem CID 19847107) has the molecular formula C23H26Cl2O4 and a molecular weight of 437.36 g/mol. Its IUPAC name is (4-pentylphenyl) 3-chloro-4-(2-chloro-3-methylbutanoyl)oxybenzoate.

Molecular Properties

Compound Name(4-pentylphenyl) 3-chloro-4-(2-chloro-3-methylbutanoyl)oxybenzoate
PubChem CID19847107
Molecular FormulaC23H26Cl2O4
Molecular Weight437.36 g/mol
Exact Mass436.12
IUPAC Name(4-pentylphenyl) 3-chloro-4-(2-chloro-3-methylbutanoyl)oxybenzoate
SMILESCCCCCc1ccc(OC(=O)c2ccc(OC(=O)C(Cl)C(C)C)c(Cl)c2)cc1
InChIInChI=1S/C23H26Cl2O4/c1-4-5-6-7-16-8-11-18(12-9-16)28-22(26)17-10-13-20(19(24)14-17)29-23(27)21(25)15(2)3/h8-15,21H,4-7H2,1-3H3
InChIKeySUSRRPFOYCGJBJ-UHFFFAOYSA-N
XLogP6.46
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.36
LogP ≤ 56.46
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-octylphenyl) 4-(2-chloro-3-methylbutanoyl)oxy-3-fluorobenzoate
CID 19846990
[4-[2-[4-(2-chloro-3-methylbutanoyl)oxyphenyl]ethyl]phenyl] 4-octoxybenzoate
CID 102016061
[4-(5-nonylpyrimidin-2-yl)phenyl] 4-(2-chloro-3-methylbutanoyl)oxybenzoate
CID 19844473
[4-(4-octylphenyl)phenyl] 3-chloro-4-(4-pentylphenyl)benzoate
CID 19846928
(4-octoxyphenyl) 4-(2-chloro-3-methylbutanoyl)oxy-3-cyanobenzoate
CID 19847106
[4-(5-octylpyrimidin-2-yl)phenyl] 3-chloro-4-nonoxybenzoate
CID 21246689
[4-(5-hexylpyrimidin-2-yl)phenyl] 3-chloro-4-heptoxybenzoate
CID 21246853
bis[4-(4-pentylphenoxy)carbonylphenyl] benzene-1,3-dicarboxylate
CID 101117986
[(2S)-2-methylbutyl] 3-chloro-4-(4-hexoxybenzoyl)oxybenzoate
CID 14533580
(4-decylphenyl) 2-chloro-4-(4-heptylbenzoyl)oxybenzoate;(4-pentylphenyl) 2-chloro-4-(4-pentylbenzoyl)oxybenzoate
CID 158297461
[(2S)-2-methylbutyl] 2-chloro-4-[4-(4-octylbenzoyl)oxybenzoyl]oxybenzoate
CID 139639564

Frequently Asked Questions

What is the IUPAC name of (4-pentylphenyl) 3-chloro-4-(2-chloro-3-methylbutanoyl)oxybenzoate?
The IUPAC name of (4-pentylphenyl) 3-chloro-4-(2-chloro-3-methylbutanoyl)oxybenzoate (CID 19847107) is (4-pentylphenyl) 3-chloro-4-(2-chloro-3-methylbutanoyl)oxybenzoate.
What is the SMILES notation for (4-pentylphenyl) 3-chloro-4-(2-chloro-3-methylbutanoyl)oxybenzoate?
The canonical SMILES for (4-pentylphenyl) 3-chloro-4-(2-chloro-3-methylbutanoyl)oxybenzoate is CCCCCc1ccc(OC(=O)c2ccc(OC(=O)C(Cl)C(C)C)c(Cl)c2)cc1.
What is the InChIKey of (4-pentylphenyl) 3-chloro-4-(2-chloro-3-methylbutanoyl)oxybenzoate?
The InChIKey is SUSRRPFOYCGJBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26Cl2O4/c1-4-5-6-7-16-8-11-18(12-9-16)28-22(26)17-10-13-20(19(24)14-17)29-23(27)21(25)15(2)3/h8-15,21H,4-7H2,1-3H3.
What are the key properties of (4-pentylphenyl) 3-chloro-4-(2-chloro-3-methylbutanoyl)oxybenzoate?
(4-pentylphenyl) 3-chloro-4-(2-chloro-3-methylbutanoyl)oxybenzoate has a molecular weight of 437.36 g/mol, XLogP of 6.46, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pentylphenyl) 3-chloro-4-(2-chloro-3-methylbutanoyl)oxybenzoate is sourced from PubChem (CID 19847107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).