(2-cyanophenyl) 4-[4-(5-prop-2-enoyloxypentoxy)phenyl]benzoate

C28H25NO5 — CID 22445802

IUPAC(2-cyanophenyl) 4-[4-(5-prop-2-enoyloxypentoxy)phenyl]benzoate
SMILESC=CC(=O)OCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccccc3C#N)cc2)cc1
InChIInChI=1S/C28H25NO5/c1-2-27(30)33-19-7-3-6-18-32-25-16-14-22(15-17-25)21-10-12-23(13-11-21)28(31)34-26-9-5-4-8-24(26)20-29/h2,4-5,8-17H,1,3,6-7,18-19H2
InChIKeyQZLMRWHODGOHBG-UHFFFAOYSA-N
MW455.51 g/mol
LogP5.72
Rot. Bonds11

About (2-cyanophenyl) 4-[4-(5-prop-2-enoyloxypentoxy)phenyl]benzoate

(2-cyanophenyl) 4-[4-(5-prop-2-enoyloxypentoxy)phenyl]benzoate (PubChem CID 22445802) has the molecular formula C28H25NO5 and a molecular weight of 455.51 g/mol. Its IUPAC name is (2-cyanophenyl) 4-[4-(5-prop-2-enoyloxypentoxy)phenyl]benzoate.

Molecular Properties

Compound Name(2-cyanophenyl) 4-[4-(5-prop-2-enoyloxypentoxy)phenyl]benzoate
PubChem CID22445802
Molecular FormulaC28H25NO5
Molecular Weight455.51 g/mol
Exact Mass455.17
IUPAC Name(2-cyanophenyl) 4-[4-(5-prop-2-enoyloxypentoxy)phenyl]benzoate
SMILESC=CC(=O)OCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccccc3C#N)cc2)cc1
InChIInChI=1S/C28H25NO5/c1-2-27(30)33-19-7-3-6-18-32-25-16-14-22(15-17-25)21-10-12-23(13-11-21)28(31)34-26-9-5-4-8-24(26)20-29/h2,4-5,8-17H,1,3,6-7,18-19H2
InChIKeyQZLMRWHODGOHBG-UHFFFAOYSA-N
XLogP5.72
TPSA85.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.51
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

9-[4-[4-[(2-cyanophenoxy)methyl]phenyl]phenoxy]nonyl prop-2-enoate
CID 22445810
[4-(4-cyanophenyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 59748502
[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-[4-(4-prop-2-enoyloxybutoxy)phenyl]benzoate
CID 118547337
2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoic acid
CID 159577137
[4-(6-prop-2-enoyloxyhexoxy)benzoyl] 4-phenylbenzoate
CID 174791572
8-[4-(4-cyanophenyl)phenoxy]octyl prop-2-enoate
CID 67732032
7-[4-(4-cyanophenyl)phenoxy]heptyl prop-2-enoate
CID 67732052
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 10165717
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[4-(6-bromohexoxy)phenyl]benzoate
CID 102233914
2-[6-[4-(4-cyanophenyl)phenoxy]hexoxy]-5-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoic acid
CID 22709074
8-[4-(4-cyanophenyl)phenoxy]octyl 2,5-bis[[4-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethynyl]benzoyl]oxy]benzoate
CID 168916957
[4-(4-cyanophenyl)phenyl] 4-(2-prop-2-enoyloxyethoxy)benzoate;(4-cyanophenyl) 4-(2-prop-2-enoyloxyethoxy)benzoate
CID 162222921

Frequently Asked Questions

What is the IUPAC name of (2-cyanophenyl) 4-[4-(5-prop-2-enoyloxypentoxy)phenyl]benzoate?
The IUPAC name of (2-cyanophenyl) 4-[4-(5-prop-2-enoyloxypentoxy)phenyl]benzoate (CID 22445802) is (2-cyanophenyl) 4-[4-(5-prop-2-enoyloxypentoxy)phenyl]benzoate.
What is the SMILES notation for (2-cyanophenyl) 4-[4-(5-prop-2-enoyloxypentoxy)phenyl]benzoate?
The canonical SMILES for (2-cyanophenyl) 4-[4-(5-prop-2-enoyloxypentoxy)phenyl]benzoate is C=CC(=O)OCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccccc3C#N)cc2)cc1.
What is the InChIKey of (2-cyanophenyl) 4-[4-(5-prop-2-enoyloxypentoxy)phenyl]benzoate?
The InChIKey is QZLMRWHODGOHBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25NO5/c1-2-27(30)33-19-7-3-6-18-32-25-16-14-22(15-17-25)21-10-12-23(13-11-21)28(31)34-26-9-5-4-8-24(26)20-29/h2,4-5,8-17H,1,3,6-7,18-19H2.
What are the key properties of (2-cyanophenyl) 4-[4-(5-prop-2-enoyloxypentoxy)phenyl]benzoate?
(2-cyanophenyl) 4-[4-(5-prop-2-enoyloxypentoxy)phenyl]benzoate has a molecular weight of 455.51 g/mol, XLogP of 5.72, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyanophenyl) 4-[4-(5-prop-2-enoyloxypentoxy)phenyl]benzoate is sourced from PubChem (CID 22445802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).