2-[4-[2-[4-(4-cyanophenyl)phenyl]acetyl]phenoxy]ethyl prop-2-enoate

C26H21NO4 — CID 89370586

IUPAC2-[4-[2-[4-(4-cyanophenyl)phenyl]acetyl]phenoxy]ethyl prop-2-enoate
SMILESC=CC(=O)OCCOc1ccc(C(=O)Cc2ccc(-c3ccc(C#N)cc3)cc2)cc1
InChIInChI=1S/C26H21NO4/c1-2-26(29)31-16-15-30-24-13-11-23(12-14-24)25(28)17-19-3-7-21(8-4-19)22-9-5-20(18-27)6-10-22/h2-14H,1,15-17H2
InChIKeyWOXHGRHBLVAMTQ-UHFFFAOYSA-N
MW411.46 g/mol
LogP4.76
Rot. Bonds9

About 2-[4-[2-[4-(4-cyanophenyl)phenyl]acetyl]phenoxy]ethyl prop-2-enoate

2-[4-[2-[4-(4-cyanophenyl)phenyl]acetyl]phenoxy]ethyl prop-2-enoate (PubChem CID 89370586) has the molecular formula C26H21NO4 and a molecular weight of 411.46 g/mol. Its IUPAC name is 2-[4-[2-[4-(4-cyanophenyl)phenyl]acetyl]phenoxy]ethyl prop-2-enoate.

Molecular Properties

Compound Name2-[4-[2-[4-(4-cyanophenyl)phenyl]acetyl]phenoxy]ethyl prop-2-enoate
PubChem CID89370586
Molecular FormulaC26H21NO4
Molecular Weight411.46 g/mol
Exact Mass411.15
IUPAC Name2-[4-[2-[4-(4-cyanophenyl)phenyl]acetyl]phenoxy]ethyl prop-2-enoate
SMILESC=CC(=O)OCCOc1ccc(C(=O)Cc2ccc(-c3ccc(C#N)cc3)cc2)cc1
InChIInChI=1S/C26H21NO4/c1-2-26(29)31-16-15-30-24-13-11-23(12-14-24)25(28)17-19-3-7-21(8-4-19)22-9-5-20(18-27)6-10-22/h2-14H,1,15-17H2
InChIKeyWOXHGRHBLVAMTQ-UHFFFAOYSA-N
XLogP4.76
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[[4-(4-cyanophenyl)phenyl]methyl]phenoxy]ethyl prop-2-enoate
CID 59642173
[4-(4-cyanophenyl)phenyl] 4-(2-prop-2-enoyloxyethoxy)benzoate;(4-cyanophenyl) 4-(2-prop-2-enoyloxyethoxy)benzoate
CID 162222921
8-[4-(4-cyanophenyl)phenoxy]octyl prop-2-enoate
CID 67732032
7-[4-(4-cyanophenyl)phenoxy]heptyl prop-2-enoate
CID 67732052
[4-(4-cyanophenyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 59748502
3-O-[4-(4-cyanophenyl)phenyl] 1-O-(2-prop-2-enoyloxyethyl) propanedioate
CID 175624912
2-[4-(4-carbonochloridoylphenyl)phenoxy]ethyl prop-2-enoate
CID 15789891
[4-[2-(4-cyanophenyl)ethyl]phenoxy]methyl prop-2-enoate
CID 59273684
(4-cyanophenyl) 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 59768911
4-[4-(4-cyanophenyl)phenoxy]carbonyloxybutyl prop-2-enoate
CID 58234140
2-[[4-(4-cyanophenyl)benzoyl]amino]ethyl prop-2-enoate
CID 171768253
2-[4-(4-methoxyphenyl)phenoxy]ethyl prop-2-enoate
CID 59181081

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-(4-cyanophenyl)phenyl]acetyl]phenoxy]ethyl prop-2-enoate?
The IUPAC name of 2-[4-[2-[4-(4-cyanophenyl)phenyl]acetyl]phenoxy]ethyl prop-2-enoate (CID 89370586) is 2-[4-[2-[4-(4-cyanophenyl)phenyl]acetyl]phenoxy]ethyl prop-2-enoate.
What is the SMILES notation for 2-[4-[2-[4-(4-cyanophenyl)phenyl]acetyl]phenoxy]ethyl prop-2-enoate?
The canonical SMILES for 2-[4-[2-[4-(4-cyanophenyl)phenyl]acetyl]phenoxy]ethyl prop-2-enoate is C=CC(=O)OCCOc1ccc(C(=O)Cc2ccc(-c3ccc(C#N)cc3)cc2)cc1.
What is the InChIKey of 2-[4-[2-[4-(4-cyanophenyl)phenyl]acetyl]phenoxy]ethyl prop-2-enoate?
The InChIKey is WOXHGRHBLVAMTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21NO4/c1-2-26(29)31-16-15-30-24-13-11-23(12-14-24)25(28)17-19-3-7-21(8-4-19)22-9-5-20(18-27)6-10-22/h2-14H,1,15-17H2.
What are the key properties of 2-[4-[2-[4-(4-cyanophenyl)phenyl]acetyl]phenoxy]ethyl prop-2-enoate?
2-[4-[2-[4-(4-cyanophenyl)phenyl]acetyl]phenoxy]ethyl prop-2-enoate has a molecular weight of 411.46 g/mol, XLogP of 4.76, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-(4-cyanophenyl)phenyl]acetyl]phenoxy]ethyl prop-2-enoate is sourced from PubChem (CID 89370586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).