(4-hexylphenyl) 4-(4-cyanobenzoyl)oxy-3-methoxybenzoate

C28H27NO5 — CID 71410617

IUPAC(4-hexylphenyl) 4-(4-cyanobenzoyl)oxy-3-methoxybenzoate
SMILESCCCCCCc1ccc(OC(=O)c2ccc(OC(=O)c3ccc(C#N)cc3)c(OC)c2)cc1
InChIInChI=1S/C28H27NO5/c1-3-4-5-6-7-20-10-15-24(16-11-20)33-28(31)23-14-17-25(26(18-23)32-2)34-27(30)22-12-8-21(19-29)9-13-22/h8-18H,3-7H2,1-2H3
InChIKeyJZFXFYNNWJITAG-UHFFFAOYSA-N
MW457.53 g/mol
LogP6.13
Rot. Bonds10

About (4-hexylphenyl) 4-(4-cyanobenzoyl)oxy-3-methoxybenzoate

(4-hexylphenyl) 4-(4-cyanobenzoyl)oxy-3-methoxybenzoate (PubChem CID 71410617) has the molecular formula C28H27NO5 and a molecular weight of 457.53 g/mol. Its IUPAC name is (4-hexylphenyl) 4-(4-cyanobenzoyl)oxy-3-methoxybenzoate.

Molecular Properties

Compound Name(4-hexylphenyl) 4-(4-cyanobenzoyl)oxy-3-methoxybenzoate
PubChem CID71410617
Molecular FormulaC28H27NO5
Molecular Weight457.53 g/mol
Exact Mass457.19
IUPAC Name(4-hexylphenyl) 4-(4-cyanobenzoyl)oxy-3-methoxybenzoate
SMILESCCCCCCc1ccc(OC(=O)c2ccc(OC(=O)c3ccc(C#N)cc3)c(OC)c2)cc1
InChIInChI=1S/C28H27NO5/c1-3-4-5-6-7-20-10-15-24(16-11-20)33-28(31)23-14-17-25(26(18-23)32-2)34-27(30)22-12-8-21(19-29)9-13-22/h8-18H,3-7H2,1-2H3
InChIKeyJZFXFYNNWJITAG-UHFFFAOYSA-N
XLogP6.13
TPSA85.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.53
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-hexylphenyl) 4-(4-bromobenzoyl)oxy-3-methoxybenzoate
CID 71410804
(4-pentylphenyl) 3-cyano-4-octoxybenzoate
CID 71386439
[3-[3-methoxy-4-[4-(4-undecylphenyl)benzoyl]oxybenzoyl]oxyphenyl] 3-methoxy-4-[4-(4-undecylphenyl)benzoyl]oxybenzoate
CID 102014294
(4-octylphenyl) 3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate
CID 90266004
(4-nonylphenyl) 3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate
CID 90265971
[4-(4-cyanophenoxy)carbonylphenyl] 4-hexadecoxybenzoate
CID 122231894
[4-(4-cyanophenoxy)carbonylphenyl] 3-chloro-4-tetradecoxybenzoate
CID 122231905
[4-(4-cyanophenyl)phenyl] 3,4-dihexoxybenzoate
CID 102384256
(4-heptylphenyl) 4-decoxybenzoate
CID 19992749
(4-nonoxyphenyl) 4-pentylbenzoate
CID 71335502
[4-[2-[3-[2-[4-(4-octylbenzoyl)oxyphenyl]ethynyl]phenyl]ethynyl]phenyl] 4-octylbenzoate
CID 100960860
[4-[(4-cyanophenyl)iminomethyl]phenyl] 4-hexylbenzoate
CID 4623457

Frequently Asked Questions

What is the IUPAC name of (4-hexylphenyl) 4-(4-cyanobenzoyl)oxy-3-methoxybenzoate?
The IUPAC name of (4-hexylphenyl) 4-(4-cyanobenzoyl)oxy-3-methoxybenzoate (CID 71410617) is (4-hexylphenyl) 4-(4-cyanobenzoyl)oxy-3-methoxybenzoate.
What is the SMILES notation for (4-hexylphenyl) 4-(4-cyanobenzoyl)oxy-3-methoxybenzoate?
The canonical SMILES for (4-hexylphenyl) 4-(4-cyanobenzoyl)oxy-3-methoxybenzoate is CCCCCCc1ccc(OC(=O)c2ccc(OC(=O)c3ccc(C#N)cc3)c(OC)c2)cc1.
What is the InChIKey of (4-hexylphenyl) 4-(4-cyanobenzoyl)oxy-3-methoxybenzoate?
The InChIKey is JZFXFYNNWJITAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO5/c1-3-4-5-6-7-20-10-15-24(16-11-20)33-28(31)23-14-17-25(26(18-23)32-2)34-27(30)22-12-8-21(19-29)9-13-22/h8-18H,3-7H2,1-2H3.
What are the key properties of (4-hexylphenyl) 4-(4-cyanobenzoyl)oxy-3-methoxybenzoate?
(4-hexylphenyl) 4-(4-cyanobenzoyl)oxy-3-methoxybenzoate has a molecular weight of 457.53 g/mol, XLogP of 6.13, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hexylphenyl) 4-(4-cyanobenzoyl)oxy-3-methoxybenzoate is sourced from PubChem (CID 71410617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).