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

C27H27BrO5 — CID 71410804

IUPAC(4-hexylphenyl) 4-(4-bromobenzoyl)oxy-3-methoxybenzoate
SMILESCCCCCCc1ccc(OC(=O)c2ccc(OC(=O)c3ccc(Br)cc3)c(OC)c2)cc1
InChIInChI=1S/C27H27BrO5/c1-3-4-5-6-7-19-8-15-23(16-9-19)32-27(30)21-12-17-24(25(18-21)31-2)33-26(29)20-10-13-22(28)14-11-20/h8-18H,3-7H2,1-2H3
InChIKeyHYVDUEWIGXRHEK-UHFFFAOYSA-N
MW511.41 g/mol
LogP7.02
Rot. Bonds10

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

(4-hexylphenyl) 4-(4-bromobenzoyl)oxy-3-methoxybenzoate (PubChem CID 71410804) has the molecular formula C27H27BrO5 and a molecular weight of 511.41 g/mol. Its IUPAC name is (4-hexylphenyl) 4-(4-bromobenzoyl)oxy-3-methoxybenzoate.

Molecular Properties

Compound Name(4-hexylphenyl) 4-(4-bromobenzoyl)oxy-3-methoxybenzoate
PubChem CID71410804
Molecular FormulaC27H27BrO5
Molecular Weight511.41 g/mol
Exact Mass510.10
IUPAC Name(4-hexylphenyl) 4-(4-bromobenzoyl)oxy-3-methoxybenzoate
SMILESCCCCCCc1ccc(OC(=O)c2ccc(OC(=O)c3ccc(Br)cc3)c(OC)c2)cc1
InChIInChI=1S/C27H27BrO5/c1-3-4-5-6-7-19-8-15-23(16-9-19)32-27(30)21-12-17-24(25(18-21)31-2)33-26(29)20-10-13-22(28)14-11-20/h8-18H,3-7H2,1-2H3
InChIKeyHYVDUEWIGXRHEK-UHFFFAOYSA-N
XLogP7.02
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.41
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-cyanobenzoyl)oxy-3-methoxybenzoate
CID 71410617
[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-decylphenoxy)carbonylphenyl] 3-methoxy-4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoate
CID 90268547
(4-heptylphenyl) 4-decoxybenzoate
CID 19992749
bis[4-(4-pentylphenoxy)carbonylphenyl] benzene-1,3-dicarboxylate
CID 101117986
(4-nonoxyphenyl) 4-pentylbenzoate
CID 71335502
(4-hexylphenyl) 4-(4-pentylphenyl)benzoate
CID 54371034
bis[4-(4-pentylphenoxy)carbonylphenyl] 4-bromobenzene-1,3-dicarboxylate
CID 101117987
(4-propylphenyl) 4-bromobenzoate
CID 19184745
propyl 4-(4-bromobenzoyl)oxy-3-methoxybenzoate
CID 7311948

Frequently Asked Questions

What is the IUPAC name of (4-hexylphenyl) 4-(4-bromobenzoyl)oxy-3-methoxybenzoate?
The IUPAC name of (4-hexylphenyl) 4-(4-bromobenzoyl)oxy-3-methoxybenzoate (CID 71410804) is (4-hexylphenyl) 4-(4-bromobenzoyl)oxy-3-methoxybenzoate.
What is the SMILES notation for (4-hexylphenyl) 4-(4-bromobenzoyl)oxy-3-methoxybenzoate?
The canonical SMILES for (4-hexylphenyl) 4-(4-bromobenzoyl)oxy-3-methoxybenzoate is CCCCCCc1ccc(OC(=O)c2ccc(OC(=O)c3ccc(Br)cc3)c(OC)c2)cc1.
What is the InChIKey of (4-hexylphenyl) 4-(4-bromobenzoyl)oxy-3-methoxybenzoate?
The InChIKey is HYVDUEWIGXRHEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27BrO5/c1-3-4-5-6-7-19-8-15-23(16-9-19)32-27(30)21-12-17-24(25(18-21)31-2)33-26(29)20-10-13-22(28)14-11-20/h8-18H,3-7H2,1-2H3.
What are the key properties of (4-hexylphenyl) 4-(4-bromobenzoyl)oxy-3-methoxybenzoate?
(4-hexylphenyl) 4-(4-bromobenzoyl)oxy-3-methoxybenzoate has a molecular weight of 511.41 g/mol, XLogP of 7.02, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hexylphenyl) 4-(4-bromobenzoyl)oxy-3-methoxybenzoate is sourced from PubChem (CID 71410804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).