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

C25H21NO3 — CID 59642173

IUPAC2-[4-[[4-(4-cyanophenyl)phenyl]methyl]phenoxy]ethyl prop-2-enoate
SMILESC=CC(=O)OCCOc1ccc(Cc2ccc(-c3ccc(C#N)cc3)cc2)cc1
InChIInChI=1S/C25H21NO3/c1-2-25(27)29-16-15-28-24-13-7-20(8-14-24)17-19-3-9-22(10-4-19)23-11-5-21(18-26)6-12-23/h2-14H,1,15-17H2
InChIKeyMQDFRDBTOYNJIK-UHFFFAOYSA-N
MW383.45 g/mol
LogP4.92
Rot. Bonds8

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

2-[4-[[4-(4-cyanophenyl)phenyl]methyl]phenoxy]ethyl prop-2-enoate (PubChem CID 59642173) has the molecular formula C25H21NO3 and a molecular weight of 383.45 g/mol. Its IUPAC name is 2-[4-[[4-(4-cyanophenyl)phenyl]methyl]phenoxy]ethyl prop-2-enoate.

Molecular Properties

Compound Name2-[4-[[4-(4-cyanophenyl)phenyl]methyl]phenoxy]ethyl prop-2-enoate
PubChem CID59642173
Molecular FormulaC25H21NO3
Molecular Weight383.45 g/mol
Exact Mass383.15
IUPAC Name2-[4-[[4-(4-cyanophenyl)phenyl]methyl]phenoxy]ethyl prop-2-enoate
SMILESC=CC(=O)OCCOc1ccc(Cc2ccc(-c3ccc(C#N)cc3)cc2)cc1
InChIInChI=1S/C25H21NO3/c1-2-25(27)29-16-15-28-24-13-7-20(8-14-24)17-19-3-9-22(10-4-19)23-11-5-21(18-26)6-12-23/h2-14H,1,15-17H2
InChIKeyMQDFRDBTOYNJIK-UHFFFAOYSA-N
XLogP4.92
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[2-[4-(4-cyanophenyl)phenyl]acetyl]phenoxy]ethyl prop-2-enoate
CID 89370586
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-(2-prop-2-enoyloxyethoxy)benzoate;(4-cyanophenyl) 4-(2-prop-2-enoyloxyethoxy)benzoate
CID 162222921
3-O-[4-(4-cyanophenyl)phenyl] 1-O-(2-prop-2-enoyloxyethyl) propanedioate
CID 175624912
formaldehyde;2-[4-[[4-(prop-2-enoyloxymethyl)phenyl]methyl]phenoxy]ethyl prop-2-enoate
CID 162101397
[4-[2-(4-cyanophenyl)ethyl]phenoxy]methyl prop-2-enoate
CID 59273684
[4-(4-cyanophenyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 59748502
4-[4-(4-cyanophenyl)phenoxy]carbonyloxybutyl prop-2-enoate
CID 58234140
methane;2-(4-phenylphenoxy)ethyl prop-2-enoate
CID 159356060
2-[4-(4-methoxyphenyl)phenoxy]ethyl prop-2-enoate
CID 59181081
4-[4-[(E)-2-(4-cyanophenyl)ethenyl]phenoxy]butyl prop-2-enoate
CID 20615357

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(4-cyanophenyl)phenyl]methyl]phenoxy]ethyl prop-2-enoate?
The IUPAC name of 2-[4-[[4-(4-cyanophenyl)phenyl]methyl]phenoxy]ethyl prop-2-enoate (CID 59642173) is 2-[4-[[4-(4-cyanophenyl)phenyl]methyl]phenoxy]ethyl prop-2-enoate.
What is the SMILES notation for 2-[4-[[4-(4-cyanophenyl)phenyl]methyl]phenoxy]ethyl prop-2-enoate?
The canonical SMILES for 2-[4-[[4-(4-cyanophenyl)phenyl]methyl]phenoxy]ethyl prop-2-enoate is C=CC(=O)OCCOc1ccc(Cc2ccc(-c3ccc(C#N)cc3)cc2)cc1.
What is the InChIKey of 2-[4-[[4-(4-cyanophenyl)phenyl]methyl]phenoxy]ethyl prop-2-enoate?
The InChIKey is MQDFRDBTOYNJIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO3/c1-2-25(27)29-16-15-28-24-13-7-20(8-14-24)17-19-3-9-22(10-4-19)23-11-5-21(18-26)6-12-23/h2-14H,1,15-17H2.
What are the key properties of 2-[4-[[4-(4-cyanophenyl)phenyl]methyl]phenoxy]ethyl prop-2-enoate?
2-[4-[[4-(4-cyanophenyl)phenyl]methyl]phenoxy]ethyl prop-2-enoate has a molecular weight of 383.45 g/mol, XLogP of 4.92, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(4-cyanophenyl)phenyl]methyl]phenoxy]ethyl prop-2-enoate is sourced from PubChem (CID 59642173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).