(4-cyanophenyl) 4-(3-bromo-4-heptoxyphenyl)benzoate

C27H26BrNO3 — CID 45033728

IUPAC(4-cyanophenyl) 4-(3-bromo-4-heptoxyphenyl)benzoate
SMILESCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C#N)cc3)cc2)cc1Br
InChIInChI=1S/C27H26BrNO3/c1-2-3-4-5-6-17-31-26-16-13-23(18-25(26)28)21-9-11-22(12-10-21)27(30)32-24-14-7-20(19-29)8-15-24/h7-16,18H,2-6,17H2,1H3
InChIKeyKYAAYNJWSYXEFT-UHFFFAOYSA-N
MW492.41 g/mol
LogP7.56
Rot. Bonds10

About (4-cyanophenyl) 4-(3-bromo-4-heptoxyphenyl)benzoate

(4-cyanophenyl) 4-(3-bromo-4-heptoxyphenyl)benzoate (PubChem CID 45033728) has the molecular formula C27H26BrNO3 and a molecular weight of 492.41 g/mol. Its IUPAC name is (4-cyanophenyl) 4-(3-bromo-4-heptoxyphenyl)benzoate.

Molecular Properties

Compound Name(4-cyanophenyl) 4-(3-bromo-4-heptoxyphenyl)benzoate
PubChem CID45033728
Molecular FormulaC27H26BrNO3
Molecular Weight492.41 g/mol
Exact Mass491.11
IUPAC Name(4-cyanophenyl) 4-(3-bromo-4-heptoxyphenyl)benzoate
SMILESCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C#N)cc3)cc2)cc1Br
InChIInChI=1S/C27H26BrNO3/c1-2-3-4-5-6-17-31-26-16-13-23(18-25(26)28)21-9-11-22(12-10-21)27(30)32-24-14-7-20(19-29)8-15-24/h7-16,18H,2-6,17H2,1H3
InChIKeyKYAAYNJWSYXEFT-UHFFFAOYSA-N
XLogP7.56
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.41
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(4-cyanophenyl)phenyl] 3,4-dihexoxybenzoate
CID 102384256
[4-(4-octoxyphenyl)phenyl] 4-cyanobenzoate
CID 86118969
[4-(4-octoxyphenyl)phenyl] 3-bromo-4-pentoxybenzoate
CID 19846838
[4-(4-cyanophenoxy)carbonylphenyl] 3-chloro-4-tetradecoxybenzoate
CID 122231905
[4-(4-cyanophenoxy)carbonylphenyl] 4-hexadecoxybenzoate
CID 122231894
[4-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate
CID 59933307
[4-[5-[4-[4-(4-tetradecoxyphenyl)benzoyl]oxyphenoxy]pentoxy]phenyl] 4-(4-tetradecoxyphenyl)benzoate
CID 122380528
(4-nonoxyphenyl) 4-(4-octoxyphenyl)benzoate
CID 23172652
[4-(4-cyano-2-fluorophenoxy)carbonylphenyl] 4-dodecoxybenzoate
CID 59680539
[4-(4-hexoxyphenoxy)carbonylphenyl] 4-bromo-3-pentoxybenzoate
CID 101107344
[4-(4-octoxyphenyl)phenyl] 3-chloro-4-pentoxybenzoate
CID 19847048
(4-octoxyphenyl) 4-(3-cyano-4-hexylphenyl)benzoate
CID 19846915

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl) 4-(3-bromo-4-heptoxyphenyl)benzoate?
The IUPAC name of (4-cyanophenyl) 4-(3-bromo-4-heptoxyphenyl)benzoate (CID 45033728) is (4-cyanophenyl) 4-(3-bromo-4-heptoxyphenyl)benzoate.
What is the SMILES notation for (4-cyanophenyl) 4-(3-bromo-4-heptoxyphenyl)benzoate?
The canonical SMILES for (4-cyanophenyl) 4-(3-bromo-4-heptoxyphenyl)benzoate is CCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C#N)cc3)cc2)cc1Br.
What is the InChIKey of (4-cyanophenyl) 4-(3-bromo-4-heptoxyphenyl)benzoate?
The InChIKey is KYAAYNJWSYXEFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26BrNO3/c1-2-3-4-5-6-17-31-26-16-13-23(18-25(26)28)21-9-11-22(12-10-21)27(30)32-24-14-7-20(19-29)8-15-24/h7-16,18H,2-6,17H2,1H3.
What are the key properties of (4-cyanophenyl) 4-(3-bromo-4-heptoxyphenyl)benzoate?
(4-cyanophenyl) 4-(3-bromo-4-heptoxyphenyl)benzoate has a molecular weight of 492.41 g/mol, XLogP of 7.56, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl) 4-(3-bromo-4-heptoxyphenyl)benzoate is sourced from PubChem (CID 45033728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).