[4-[2-[4-(4-cyanobenzoyl)oxybenzoyl]oxy-2-phenylethoxy]carbonylphenyl] 4-cyanobenzoate

C38H24N2O8 — CID 19742368

IUPAC[4-[2-[4-(4-cyanobenzoyl)oxybenzoyl]oxy-2-phenylethoxy]carbonylphenyl] 4-cyanobenzoate
SMILESN#Cc1ccc(C(=O)Oc2ccc(C(=O)OCC(OC(=O)c3ccc(OC(=O)c4ccc(C#N)cc4)cc3)c3ccccc3)cc2)cc1
InChIInChI=1S/C38H24N2O8/c39-22-25-6-10-29(11-7-25)36(42)46-32-18-14-28(15-19-32)35(41)45-24-34(27-4-2-1-3-5-27)48-38(44)31-16-20-33(21-17-31)47-37(43)30-12-8-26(23-40)9-13-30/h1-21,34H,24H2
InChIKeyFKALBFLZVLTICI-UHFFFAOYSA-N
MW636.62 g/mol
LogP6.62
Rot. Bonds10

About [4-[2-[4-(4-cyanobenzoyl)oxybenzoyl]oxy-2-phenylethoxy]carbonylphenyl] 4-cyanobenzoate

[4-[2-[4-(4-cyanobenzoyl)oxybenzoyl]oxy-2-phenylethoxy]carbonylphenyl] 4-cyanobenzoate (PubChem CID 19742368) has the molecular formula C38H24N2O8 and a molecular weight of 636.62 g/mol. Its IUPAC name is [4-[2-[4-(4-cyanobenzoyl)oxybenzoyl]oxy-2-phenylethoxy]carbonylphenyl] 4-cyanobenzoate.

Molecular Properties

Compound Name[4-[2-[4-(4-cyanobenzoyl)oxybenzoyl]oxy-2-phenylethoxy]carbonylphenyl] 4-cyanobenzoate
PubChem CID19742368
Molecular FormulaC38H24N2O8
Molecular Weight636.62 g/mol
Exact Mass636.15
IUPAC Name[4-[2-[4-(4-cyanobenzoyl)oxybenzoyl]oxy-2-phenylethoxy]carbonylphenyl] 4-cyanobenzoate
SMILESN#Cc1ccc(C(=O)Oc2ccc(C(=O)OCC(OC(=O)c3ccc(OC(=O)c4ccc(C#N)cc4)cc3)c3ccccc3)cc2)cc1
InChIInChI=1S/C38H24N2O8/c39-22-25-6-10-29(11-7-25)36(42)46-32-18-14-28(15-19-32)35(41)45-24-34(27-4-2-1-3-5-27)48-38(44)31-16-20-33(21-17-31)47-37(43)30-12-8-26(23-40)9-13-30/h1-21,34H,24H2
InChIKeyFKALBFLZVLTICI-UHFFFAOYSA-N
XLogP6.62
TPSA152.78 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.62
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[2-[4-(4-pentoxybenzoyl)oxybenzoyl]oxy-2-phenylethoxy]carbonylphenyl] 4-pentoxybenzoate
CID 19742439
[4-[2-[4-(4-decoxybenzoyl)oxybenzoyl]oxy-2-phenylethoxy]carbonylphenyl] 4-decoxybenzoate
CID 19742372
[(2S)-2-[4-(2-methylpropoxy)benzoyl]oxy-2-phenylethyl] 4-(2-methylpropoxy)benzoate
CID 22838168
[4-(4-cyanophenyl)phenyl] 4-(3-benzoyloxy-2-methylpropoxy)benzoate
CID 59271093
[2-(4-octoxybenzoyl)oxy-2-phenylethyl] 4-octoxybenzoate
CID 19742341
[2-(4-decoxybenzoyl)oxy-2-phenylethyl] 4-decoxybenzoate
CID 19742408
[2-(4-ethylbenzoyl)oxy-2-phenylethyl] 4-ethylbenzoate
CID 19742385
[2-(4-methoxybenzoyl)oxy-1-phenylethyl] 4-nitrobenzoate
CID 10717064
(4-carbamoylphenyl) 4-cyanobenzoate
CID 8803287
[4-(4-cyanophenoxy)carbonylphenyl] 4-aminobenzoate
CID 101015731
(4-cyanophenyl) 4-(2-methylbutoxy)benzoate
CID 605615
[2-(4-pentylbenzoyl)oxy-2-phenylethyl] 4-pentylbenzoate
CID 19742466

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-(4-cyanobenzoyl)oxybenzoyl]oxy-2-phenylethoxy]carbonylphenyl] 4-cyanobenzoate?
The IUPAC name of [4-[2-[4-(4-cyanobenzoyl)oxybenzoyl]oxy-2-phenylethoxy]carbonylphenyl] 4-cyanobenzoate (CID 19742368) is [4-[2-[4-(4-cyanobenzoyl)oxybenzoyl]oxy-2-phenylethoxy]carbonylphenyl] 4-cyanobenzoate.
What is the SMILES notation for [4-[2-[4-(4-cyanobenzoyl)oxybenzoyl]oxy-2-phenylethoxy]carbonylphenyl] 4-cyanobenzoate?
The canonical SMILES for [4-[2-[4-(4-cyanobenzoyl)oxybenzoyl]oxy-2-phenylethoxy]carbonylphenyl] 4-cyanobenzoate is N#Cc1ccc(C(=O)Oc2ccc(C(=O)OCC(OC(=O)c3ccc(OC(=O)c4ccc(C#N)cc4)cc3)c3ccccc3)cc2)cc1.
What is the InChIKey of [4-[2-[4-(4-cyanobenzoyl)oxybenzoyl]oxy-2-phenylethoxy]carbonylphenyl] 4-cyanobenzoate?
The InChIKey is FKALBFLZVLTICI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H24N2O8/c39-22-25-6-10-29(11-7-25)36(42)46-32-18-14-28(15-19-32)35(41)45-24-34(27-4-2-1-3-5-27)48-38(44)31-16-20-33(21-17-31)47-37(43)30-12-8-26(23-40)9-13-30/h1-21,34H,24H2.
What are the key properties of [4-[2-[4-(4-cyanobenzoyl)oxybenzoyl]oxy-2-phenylethoxy]carbonylphenyl] 4-cyanobenzoate?
[4-[2-[4-(4-cyanobenzoyl)oxybenzoyl]oxy-2-phenylethoxy]carbonylphenyl] 4-cyanobenzoate has a molecular weight of 636.62 g/mol, XLogP of 6.62, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-(4-cyanobenzoyl)oxybenzoyl]oxy-2-phenylethoxy]carbonylphenyl] 4-cyanobenzoate is sourced from PubChem (CID 19742368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).