[4-[2-[4-(2-chloro-3-methylbutanoyl)oxyphenyl]ethyl]phenyl] 4-octoxybenzoate

C34H41ClO5 — CID 102016061

IUPAC[4-[2-[4-(2-chloro-3-methylbutanoyl)oxyphenyl]ethyl]phenyl] 4-octoxybenzoate
SMILESCCCCCCCCOc1ccc(C(=O)Oc2ccc(CCc3ccc(OC(=O)C(Cl)C(C)C)cc3)cc2)cc1
InChIInChI=1S/C34H41ClO5/c1-4-5-6-7-8-9-24-38-29-22-16-28(17-23-29)33(36)39-30-18-12-26(13-19-30)10-11-27-14-20-31(21-15-27)40-34(37)32(35)25(2)3/h12-23,25,32H,4-11,24H2,1-3H3
InChIKeyWUNUOZZCSPGJCA-UHFFFAOYSA-N
MW565.15 g/mol
LogP8.60
Rot. Bonds16

About [4-[2-[4-(2-chloro-3-methylbutanoyl)oxyphenyl]ethyl]phenyl] 4-octoxybenzoate

[4-[2-[4-(2-chloro-3-methylbutanoyl)oxyphenyl]ethyl]phenyl] 4-octoxybenzoate (PubChem CID 102016061) has the molecular formula C34H41ClO5 and a molecular weight of 565.15 g/mol. Its IUPAC name is [4-[2-[4-(2-chloro-3-methylbutanoyl)oxyphenyl]ethyl]phenyl] 4-octoxybenzoate.

Molecular Properties

Compound Name[4-[2-[4-(2-chloro-3-methylbutanoyl)oxyphenyl]ethyl]phenyl] 4-octoxybenzoate
PubChem CID102016061
Molecular FormulaC34H41ClO5
Molecular Weight565.15 g/mol
Exact Mass564.26
IUPAC Name[4-[2-[4-(2-chloro-3-methylbutanoyl)oxyphenyl]ethyl]phenyl] 4-octoxybenzoate
SMILESCCCCCCCCOc1ccc(C(=O)Oc2ccc(CCc3ccc(OC(=O)C(Cl)C(C)C)cc3)cc2)cc1
InChIInChI=1S/C34H41ClO5/c1-4-5-6-7-8-9-24-38-29-22-16-28(17-23-29)33(36)39-30-18-12-26(13-19-30)10-11-27-14-20-31(21-15-27)40-34(37)32(35)25(2)3/h12-23,25,32H,4-11,24H2,1-3H3
InChIKeyWUNUOZZCSPGJCA-UHFFFAOYSA-N
XLogP8.60
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.15
LogP ≤ 58.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-heptylphenyl) 4-decoxybenzoate
CID 19992749
(4-nonoxyphenyl) 4-pentylbenzoate
CID 71335502
[4-(5-nonylpyrimidin-2-yl)phenyl] 4-(2-chloro-3-methylbutanoyl)oxybenzoate
CID 19844473
(4-ethylphenyl) 4-hexoxybenzoate
CID 23011413
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431
(4-butoxyphenyl) 4-undecoxybenzoate
CID 21079902
[4-(4-hexylphenyl)phenyl] 4-hexoxybenzoate
CID 54172347

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-(2-chloro-3-methylbutanoyl)oxyphenyl]ethyl]phenyl] 4-octoxybenzoate?
The IUPAC name of [4-[2-[4-(2-chloro-3-methylbutanoyl)oxyphenyl]ethyl]phenyl] 4-octoxybenzoate (CID 102016061) is [4-[2-[4-(2-chloro-3-methylbutanoyl)oxyphenyl]ethyl]phenyl] 4-octoxybenzoate.
What is the SMILES notation for [4-[2-[4-(2-chloro-3-methylbutanoyl)oxyphenyl]ethyl]phenyl] 4-octoxybenzoate?
The canonical SMILES for [4-[2-[4-(2-chloro-3-methylbutanoyl)oxyphenyl]ethyl]phenyl] 4-octoxybenzoate is CCCCCCCCOc1ccc(C(=O)Oc2ccc(CCc3ccc(OC(=O)C(Cl)C(C)C)cc3)cc2)cc1.
What is the InChIKey of [4-[2-[4-(2-chloro-3-methylbutanoyl)oxyphenyl]ethyl]phenyl] 4-octoxybenzoate?
The InChIKey is WUNUOZZCSPGJCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41ClO5/c1-4-5-6-7-8-9-24-38-29-22-16-28(17-23-29)33(36)39-30-18-12-26(13-19-30)10-11-27-14-20-31(21-15-27)40-34(37)32(35)25(2)3/h12-23,25,32H,4-11,24H2,1-3H3.
What are the key properties of [4-[2-[4-(2-chloro-3-methylbutanoyl)oxyphenyl]ethyl]phenyl] 4-octoxybenzoate?
[4-[2-[4-(2-chloro-3-methylbutanoyl)oxyphenyl]ethyl]phenyl] 4-octoxybenzoate has a molecular weight of 565.15 g/mol, XLogP of 8.60, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-(2-chloro-3-methylbutanoyl)oxyphenyl]ethyl]phenyl] 4-octoxybenzoate is sourced from PubChem (CID 102016061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).