[4-(4-cyanophenoxy)carbonylphenyl] 4-hexadecoxybenzoate

C37H45NO5 — CID 122231894

IUPAC[4-(4-cyanophenoxy)carbonylphenyl] 4-hexadecoxybenzoate
SMILESCCCCCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(C#N)cc3)cc2)cc1
InChIInChI=1S/C37H45NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-28-41-33-24-18-31(19-25-33)36(39)43-35-26-20-32(21-27-35)37(40)42-34-22-16-30(29-38)17-23-34/h16-27H,2-15,28H2,1H3
InChIKeyVHKYGJHJGPKTSI-UHFFFAOYSA-N
MW583.77 g/mol
LogP9.86
Rot. Bonds20

About [4-(4-cyanophenoxy)carbonylphenyl] 4-hexadecoxybenzoate

[4-(4-cyanophenoxy)carbonylphenyl] 4-hexadecoxybenzoate (PubChem CID 122231894) has the molecular formula C37H45NO5 and a molecular weight of 583.77 g/mol. Its IUPAC name is [4-(4-cyanophenoxy)carbonylphenyl] 4-hexadecoxybenzoate.

Molecular Properties

Compound Name[4-(4-cyanophenoxy)carbonylphenyl] 4-hexadecoxybenzoate
PubChem CID122231894
Molecular FormulaC37H45NO5
Molecular Weight583.77 g/mol
Exact Mass583.33
IUPAC Name[4-(4-cyanophenoxy)carbonylphenyl] 4-hexadecoxybenzoate
SMILESCCCCCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(C#N)cc3)cc2)cc1
InChIInChI=1S/C37H45NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-28-41-33-24-18-31(19-25-33)36(39)43-35-26-20-32(21-27-35)37(40)42-34-22-16-30(29-38)17-23-34/h16-27H,2-15,28H2,1H3
InChIKeyVHKYGJHJGPKTSI-UHFFFAOYSA-N
XLogP9.86
TPSA85.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.77
LogP ≤ 59.86
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-(4-octoxyphenyl)phenyl] 4-cyanobenzoate
CID 86118969
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431
(4-butoxyphenyl) 4-undecoxybenzoate
CID 21079902
(4-cyanophenyl) 4-heptoxycarbonyloxybenzoate
CID 21404279
(4-cyanophenyl) 4-[4-(2-methylbutanoyloxy)butoxy]benzoate;octyl 2-methylbutanoate
CID 165103149
[4-(4-propoxyphenoxy)carbonylphenyl] 4-octoxybenzoate
CID 101111531
[4-(4-cyanophenoxy)carbonylphenyl] 3-chloro-4-tetradecoxybenzoate
CID 122231905

Frequently Asked Questions

What is the IUPAC name of [4-(4-cyanophenoxy)carbonylphenyl] 4-hexadecoxybenzoate?
The IUPAC name of [4-(4-cyanophenoxy)carbonylphenyl] 4-hexadecoxybenzoate (CID 122231894) is [4-(4-cyanophenoxy)carbonylphenyl] 4-hexadecoxybenzoate.
What is the SMILES notation for [4-(4-cyanophenoxy)carbonylphenyl] 4-hexadecoxybenzoate?
The canonical SMILES for [4-(4-cyanophenoxy)carbonylphenyl] 4-hexadecoxybenzoate is CCCCCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(C#N)cc3)cc2)cc1.
What is the InChIKey of [4-(4-cyanophenoxy)carbonylphenyl] 4-hexadecoxybenzoate?
The InChIKey is VHKYGJHJGPKTSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-28-41-33-24-18-31(19-25-33)36(39)43-35-26-20-32(21-27-35)37(40)42-34-22-16-30(29-38)17-23-34/h16-27H,2-15,28H2,1H3.
What are the key properties of [4-(4-cyanophenoxy)carbonylphenyl] 4-hexadecoxybenzoate?
[4-(4-cyanophenoxy)carbonylphenyl] 4-hexadecoxybenzoate has a molecular weight of 583.77 g/mol, XLogP of 9.86, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-cyanophenoxy)carbonylphenyl] 4-hexadecoxybenzoate is sourced from PubChem (CID 122231894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).