(4-cyanophenyl) 4-heptoxycarbonyloxybenzoate

C22H23NO5 — CID 21404279

IUPAC(4-cyanophenyl) 4-heptoxycarbonyloxybenzoate
SMILESCCCCCCCOC(=O)Oc1ccc(C(=O)Oc2ccc(C#N)cc2)cc1
InChIInChI=1S/C22H23NO5/c1-2-3-4-5-6-15-26-22(25)28-20-13-9-18(10-14-20)21(24)27-19-11-7-17(16-23)8-12-19/h7-14H,2-6,15H2,1H3
InChIKeyWNAIHQMYACWYET-UHFFFAOYSA-N
MW381.43 g/mol
LogP5.26
Rot. Bonds9

About (4-cyanophenyl) 4-heptoxycarbonyloxybenzoate

(4-cyanophenyl) 4-heptoxycarbonyloxybenzoate (PubChem CID 21404279) has the molecular formula C22H23NO5 and a molecular weight of 381.43 g/mol. Its IUPAC name is (4-cyanophenyl) 4-heptoxycarbonyloxybenzoate.

Molecular Properties

Compound Name(4-cyanophenyl) 4-heptoxycarbonyloxybenzoate
PubChem CID21404279
Molecular FormulaC22H23NO5
Molecular Weight381.43 g/mol
Exact Mass381.16
IUPAC Name(4-cyanophenyl) 4-heptoxycarbonyloxybenzoate
SMILESCCCCCCCOC(=O)Oc1ccc(C(=O)Oc2ccc(C#N)cc2)cc1
InChIInChI=1S/C22H23NO5/c1-2-3-4-5-6-15-26-22(25)28-20-13-9-18(10-14-20)21(24)27-19-11-7-17(16-23)8-12-19/h7-14H,2-6,15H2,1H3
InChIKeyWNAIHQMYACWYET-UHFFFAOYSA-N
XLogP5.26
TPSA85.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.43
LogP ≤ 55.26
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'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

[4-(4-cyanophenoxy)carbonylphenyl] 4-hexadecoxybenzoate
CID 122231894
[4-(4-octoxyphenyl)phenyl] 4-cyanobenzoate
CID 86118969
(4-cyanophenyl) 4-[4-(2-methylbutanoyloxy)butoxy]benzoate;octyl 2-methylbutanoate
CID 165103149
(4-cyanophenyl) 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate
CID 58234144
pentyl 4-cyanobenzoate
CID 531615
(4-nonylphenyl) 4-octoxycarbonyloxybenzoate
CID 14298165
[4-[6-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyhexoxycarbonyl]phenyl] 4-dodecoxybenzoate
CID 101359689
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431
(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

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl) 4-heptoxycarbonyloxybenzoate?
The IUPAC name of (4-cyanophenyl) 4-heptoxycarbonyloxybenzoate (CID 21404279) is (4-cyanophenyl) 4-heptoxycarbonyloxybenzoate.
What is the SMILES notation for (4-cyanophenyl) 4-heptoxycarbonyloxybenzoate?
The canonical SMILES for (4-cyanophenyl) 4-heptoxycarbonyloxybenzoate is CCCCCCCOC(=O)Oc1ccc(C(=O)Oc2ccc(C#N)cc2)cc1.
What is the InChIKey of (4-cyanophenyl) 4-heptoxycarbonyloxybenzoate?
The InChIKey is WNAIHQMYACWYET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO5/c1-2-3-4-5-6-15-26-22(25)28-20-13-9-18(10-14-20)21(24)27-19-11-7-17(16-23)8-12-19/h7-14H,2-6,15H2,1H3.
What are the key properties of (4-cyanophenyl) 4-heptoxycarbonyloxybenzoate?
(4-cyanophenyl) 4-heptoxycarbonyloxybenzoate has a molecular weight of 381.43 g/mol, XLogP of 5.26, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl) 4-heptoxycarbonyloxybenzoate is sourced from PubChem (CID 21404279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).