(4-cyanophenyl) 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate

C22H19NO7 — CID 58234144

IUPAC(4-cyanophenyl) 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate
SMILESC=CC(=O)OCCCCOC(=O)Oc1ccc(C(=O)Oc2ccc(C#N)cc2)cc1
InChIInChI=1S/C22H19NO7/c1-2-20(24)27-13-3-4-14-28-22(26)30-19-11-7-17(8-12-19)21(25)29-18-9-5-16(15-23)6-10-18/h2,5-12H,1,3-4,13-14H2
InChIKeyFMHTVHSXPPIBPE-UHFFFAOYSA-N
MW409.39 g/mol
LogP3.80
Rot. Bonds9

About (4-cyanophenyl) 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate

(4-cyanophenyl) 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate (PubChem CID 58234144) has the molecular formula C22H19NO7 and a molecular weight of 409.39 g/mol. Its IUPAC name is (4-cyanophenyl) 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate.

Molecular Properties

Compound Name(4-cyanophenyl) 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate
PubChem CID58234144
Molecular FormulaC22H19NO7
Molecular Weight409.39 g/mol
Exact Mass409.12
IUPAC Name(4-cyanophenyl) 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate
SMILESC=CC(=O)OCCCCOC(=O)Oc1ccc(C(=O)Oc2ccc(C#N)cc2)cc1
InChIInChI=1S/C22H19NO7/c1-2-20(24)27-13-3-4-14-28-22(26)30-19-11-7-17(8-12-19)21(25)29-18-9-5-16(15-23)6-10-18/h2,5-12H,1,3-4,13-14H2
InChIKeyFMHTVHSXPPIBPE-UHFFFAOYSA-N
XLogP3.80
TPSA111.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.39
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

[4-(8-prop-2-enoyloxyoctoxycarbonyl)phenyl] 4-cyanobenzoate
CID 102401537
[4-(7-prop-2-enoyloxyheptoxycarbonyl)phenyl] 4-cyanobenzoate
CID 102401535
(4-cyanophenyl) 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 59768911
[4-(4-cyanophenyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 59748502
4-[4-(4-cyanophenyl)phenoxy]carbonyloxybutyl prop-2-enoate
CID 58234140
[4-[4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoyl]oxyphenyl] 4-hydroxybenzoate
CID 58612768
[4-(4-cyanophenyl)phenyl] 4-(2-prop-2-enoyloxyethoxy)benzoate;(4-cyanophenyl) 4-(2-prop-2-enoyloxyethoxy)benzoate
CID 162222921
[4-[4-cyano-2-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 18979510
(4-cyanophenyl) 4-heptoxycarbonyloxybenzoate
CID 21404279
ethane;4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxybenzoic acid
CID 145123564
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 10165717
[4-[4-[4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoyl]oxybenzoyl]oxyphenyl] 4-[4-(8-oxodec-9-enoxycarbonyloxy)benzoyl]oxybenzoate
CID 59998576

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl) 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate?
The IUPAC name of (4-cyanophenyl) 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate (CID 58234144) is (4-cyanophenyl) 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate.
What is the SMILES notation for (4-cyanophenyl) 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate?
The canonical SMILES for (4-cyanophenyl) 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate is C=CC(=O)OCCCCOC(=O)Oc1ccc(C(=O)Oc2ccc(C#N)cc2)cc1.
What is the InChIKey of (4-cyanophenyl) 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate?
The InChIKey is FMHTVHSXPPIBPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO7/c1-2-20(24)27-13-3-4-14-28-22(26)30-19-11-7-17(8-12-19)21(25)29-18-9-5-16(15-23)6-10-18/h2,5-12H,1,3-4,13-14H2.
What are the key properties of (4-cyanophenyl) 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate?
(4-cyanophenyl) 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate has a molecular weight of 409.39 g/mol, XLogP of 3.80, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl) 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate is sourced from PubChem (CID 58234144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).