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

C19H17NO3 — CID 59273684

IUPAC[4-[2-(4-cyanophenyl)ethyl]phenoxy]methyl prop-2-enoate
SMILESC=CC(=O)OCOc1ccc(CCc2ccc(C#N)cc2)cc1
InChIInChI=1S/C19H17NO3/c1-2-19(21)23-14-22-18-11-9-16(10-12-18)4-3-15-5-7-17(13-20)8-6-15/h2,5-12H,1,3-4,14H2
InChIKeyPDILKZVNMXOZBM-UHFFFAOYSA-N
MW307.35 g/mol
LogP3.41
Rot. Bonds7

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

[4-[2-(4-cyanophenyl)ethyl]phenoxy]methyl prop-2-enoate (PubChem CID 59273684) has the molecular formula C19H17NO3 and a molecular weight of 307.35 g/mol. Its IUPAC name is [4-[2-(4-cyanophenyl)ethyl]phenoxy]methyl prop-2-enoate.

Molecular Properties

Compound Name[4-[2-(4-cyanophenyl)ethyl]phenoxy]methyl prop-2-enoate
PubChem CID59273684
Molecular FormulaC19H17NO3
Molecular Weight307.35 g/mol
Exact Mass307.12
IUPAC Name[4-[2-(4-cyanophenyl)ethyl]phenoxy]methyl prop-2-enoate
SMILESC=CC(=O)OCOc1ccc(CCc2ccc(C#N)cc2)cc1
InChIInChI=1S/C19H17NO3/c1-2-19(21)23-14-22-18-11-9-16(10-12-18)4-3-15-5-7-17(13-20)8-6-15/h2,5-12H,1,3-4,14H2
InChIKeyPDILKZVNMXOZBM-UHFFFAOYSA-N
XLogP3.41
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[4-[2-(4-cyanophenyl)ethenyl]phenoxy]methyl prop-2-enoate
CID 59273690
2-[4-[[4-(4-cyanophenyl)phenyl]methyl]phenoxy]ethyl prop-2-enoate
CID 59642173
methane;[4-[[4-[(4-prop-2-enoyloxyphenyl)methyl]phenyl]methyl]phenoxy]methyl prop-2-enoate
CID 157445975
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-cyanophenoxy)carbonylphenyl] 4-(prop-2-enoyloxymethoxy)benzoate;[4-(4-methoxyphenoxy)carbonylphenyl] 4-(prop-2-enoyloxymethoxy)benzoate;[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-methoxybenzoate;[4-[4-(prop-2-enoyloxymethoxycarbonyloxy)benzoyl]oxyphenyl] 4-methoxybenzoate;[4-[4-(prop-2-enoyloxymethoxycarbonyloxy)phenoxy]carbonylphenyl] 4-methoxybenzoate;[4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylphenyl] 4-methoxybenzoate
CID 161374269
[4-[2-[4-[2-[4-(prop-2-enoyloxymethoxy)phenyl]ethyl]-3-(trifluoromethyl)phenyl]ethyl]phenoxy]methyl prop-2-enoate
CID 21036061
4-[4-[(E)-2-(4-cyanophenyl)ethenyl]phenoxy]butyl prop-2-enoate
CID 20615357
methane;4-(prop-2-enoyloxymethoxy)benzoic acid
CID 158280789
[4-(4-cyanophenyl)phenyl] 4-(2-prop-2-enoyloxyethoxy)benzoate;(4-cyanophenyl) 4-(2-prop-2-enoyloxyethoxy)benzoate
CID 162222921
[4-[4-(methoxymethoxy)phenyl]phenoxy]methyl prop-2-enoate
CID 59281810

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-cyanophenyl)ethyl]phenoxy]methyl prop-2-enoate?
The IUPAC name of [4-[2-(4-cyanophenyl)ethyl]phenoxy]methyl prop-2-enoate (CID 59273684) is [4-[2-(4-cyanophenyl)ethyl]phenoxy]methyl prop-2-enoate.
What is the SMILES notation for [4-[2-(4-cyanophenyl)ethyl]phenoxy]methyl prop-2-enoate?
The canonical SMILES for [4-[2-(4-cyanophenyl)ethyl]phenoxy]methyl prop-2-enoate is C=CC(=O)OCOc1ccc(CCc2ccc(C#N)cc2)cc1.
What is the InChIKey of [4-[2-(4-cyanophenyl)ethyl]phenoxy]methyl prop-2-enoate?
The InChIKey is PDILKZVNMXOZBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO3/c1-2-19(21)23-14-22-18-11-9-16(10-12-18)4-3-15-5-7-17(13-20)8-6-15/h2,5-12H,1,3-4,14H2.
What are the key properties of [4-[2-(4-cyanophenyl)ethyl]phenoxy]methyl prop-2-enoate?
[4-[2-(4-cyanophenyl)ethyl]phenoxy]methyl prop-2-enoate has a molecular weight of 307.35 g/mol, XLogP of 3.41, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-cyanophenyl)ethyl]phenoxy]methyl prop-2-enoate is sourced from PubChem (CID 59273684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).