[4-(4-cyanophenyl)phenyl] 3,4-dihexoxybenzoate

C32H37NO4 — CID 102384256

IUPAC[4-(4-cyanophenyl)phenyl] 3,4-dihexoxybenzoate
SMILESCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)cc1OCCCCCC
InChIInChI=1S/C32H37NO4/c1-3-5-7-9-21-35-30-20-17-28(23-31(30)36-22-10-8-6-4-2)32(34)37-29-18-15-27(16-19-29)26-13-11-25(24-33)12-14-26/h11-20,23H,3-10,21-22H2,1-2H3
InChIKeySROWYOPUYSLWML-UHFFFAOYSA-N
MW499.65 g/mol
LogP8.36
Rot. Bonds15

About [4-(4-cyanophenyl)phenyl] 3,4-dihexoxybenzoate

[4-(4-cyanophenyl)phenyl] 3,4-dihexoxybenzoate (PubChem CID 102384256) has the molecular formula C32H37NO4 and a molecular weight of 499.65 g/mol. Its IUPAC name is [4-(4-cyanophenyl)phenyl] 3,4-dihexoxybenzoate.

Molecular Properties

Compound Name[4-(4-cyanophenyl)phenyl] 3,4-dihexoxybenzoate
PubChem CID102384256
Molecular FormulaC32H37NO4
Molecular Weight499.65 g/mol
Exact Mass499.27
IUPAC Name[4-(4-cyanophenyl)phenyl] 3,4-dihexoxybenzoate
SMILESCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)cc1OCCCCCC
InChIInChI=1S/C32H37NO4/c1-3-5-7-9-21-35-30-20-17-28(23-31(30)36-22-10-8-6-4-2)32(34)37-29-18-15-27(16-19-29)26-13-11-25(24-33)12-14-26/h11-20,23H,3-10,21-22H2,1-2H3
InChIKeySROWYOPUYSLWML-UHFFFAOYSA-N
XLogP8.36
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.65
LogP ≤ 58.36
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-(4-octoxyphenyl)phenyl] 4-cyanobenzoate
CID 86118969
(4-cyanophenyl) 4-(3-bromo-4-heptoxyphenyl)benzoate
CID 45033728
[4-(4-cyanophenoxy)carbonylphenyl] 3-chloro-4-tetradecoxybenzoate
CID 122231905
[4-(4-cyanophenoxy)carbonylphenyl] 4-hexadecoxybenzoate
CID 122231894
bis[4-(3,4-didecoxybenzoyl)oxyphenyl] benzene-1,4-dicarboxylate
CID 102070228
[4-[2-[3,4-dicyano-5-[4-(3,4-dioctoxybenzoyl)oxyphenyl]thiophen-2-yl]ethynyl]phenyl] 3,4-dioctoxybenzoate
CID 101215506
[4-(4-octoxyphenyl)phenyl] 3-chloro-4-pentoxybenzoate
CID 19847048
[4-(4-octoxyphenyl)phenyl] 3-bromo-4-pentoxybenzoate
CID 19846838
[4-(4-octoxyphenyl)phenyl] 3-fluoro-4-pentoxybenzoate
CID 19846982
3,5-bis[[4-(3,4-didecoxybenzoyl)oxybenzoyl]oxy]benzoic acid
CID 86243283
[4-(4-cyano-2-fluorophenoxy)carbonylphenyl] 4-dodecoxybenzoate
CID 59680539
[4-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate
CID 59933307

Frequently Asked Questions

What is the IUPAC name of [4-(4-cyanophenyl)phenyl] 3,4-dihexoxybenzoate?
The IUPAC name of [4-(4-cyanophenyl)phenyl] 3,4-dihexoxybenzoate (CID 102384256) is [4-(4-cyanophenyl)phenyl] 3,4-dihexoxybenzoate.
What is the SMILES notation for [4-(4-cyanophenyl)phenyl] 3,4-dihexoxybenzoate?
The canonical SMILES for [4-(4-cyanophenyl)phenyl] 3,4-dihexoxybenzoate is CCCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)cc1OCCCCCC.
What is the InChIKey of [4-(4-cyanophenyl)phenyl] 3,4-dihexoxybenzoate?
The InChIKey is SROWYOPUYSLWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37NO4/c1-3-5-7-9-21-35-30-20-17-28(23-31(30)36-22-10-8-6-4-2)32(34)37-29-18-15-27(16-19-29)26-13-11-25(24-33)12-14-26/h11-20,23H,3-10,21-22H2,1-2H3.
What are the key properties of [4-(4-cyanophenyl)phenyl] 3,4-dihexoxybenzoate?
[4-(4-cyanophenyl)phenyl] 3,4-dihexoxybenzoate has a molecular weight of 499.65 g/mol, XLogP of 8.36, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-cyanophenyl)phenyl] 3,4-dihexoxybenzoate is sourced from PubChem (CID 102384256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).