2-[4-(2,2,3,3-tetracyanocyclopropyl)phenoxy]ethyl prop-2-enoate

C18H12N4O3 — CID 102378475

IUPAC2-[4-(2,2,3,3-tetracyanocyclopropyl)phenoxy]ethyl prop-2-enoate
SMILESC=CC(=O)OCCOc1ccc(C2C(C#N)(C#N)C2(C#N)C#N)cc1
InChIInChI=1S/C18H12N4O3/c1-2-15(23)25-8-7-24-14-5-3-13(4-6-14)16-17(9-19,10-20)18(16,11-21)12-22/h2-6,16H,1,7-8H2
InChIKeyXPLRFCUSMSICJX-UHFFFAOYSA-N
MW332.32 g/mol
LogP1.96
Rot. Bonds6

About 2-[4-(2,2,3,3-tetracyanocyclopropyl)phenoxy]ethyl prop-2-enoate

2-[4-(2,2,3,3-tetracyanocyclopropyl)phenoxy]ethyl prop-2-enoate (PubChem CID 102378475) has the molecular formula C18H12N4O3 and a molecular weight of 332.32 g/mol. Its IUPAC name is 2-[4-(2,2,3,3-tetracyanocyclopropyl)phenoxy]ethyl prop-2-enoate.

Molecular Properties

Compound Name2-[4-(2,2,3,3-tetracyanocyclopropyl)phenoxy]ethyl prop-2-enoate
PubChem CID102378475
Molecular FormulaC18H12N4O3
Molecular Weight332.32 g/mol
Exact Mass332.09
IUPAC Name2-[4-(2,2,3,3-tetracyanocyclopropyl)phenoxy]ethyl prop-2-enoate
SMILESC=CC(=O)OCCOc1ccc(C2C(C#N)(C#N)C2(C#N)C#N)cc1
InChIInChI=1S/C18H12N4O3/c1-2-15(23)25-8-7-24-14-5-3-13(4-6-14)16-17(9-19,10-20)18(16,11-21)12-22/h2-6,16H,1,7-8H2
InChIKeyXPLRFCUSMSICJX-UHFFFAOYSA-N
XLogP1.96
TPSA130.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_cyano_A(23)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-bromophenoxy)ethyl prop-2-enoate
CID 141115524
2-[4-[[4-(4-cyanophenyl)phenyl]methyl]phenoxy]ethyl prop-2-enoate
CID 59642173
methane;2-(4-phenylphenoxy)ethyl prop-2-enoate
CID 159356060
2-[4-(4-methoxyphenyl)phenoxy]ethyl prop-2-enoate
CID 59181081
2-[4-[1,1-bis[4-(2-prop-2-enoyloxyethoxy)phenyl]ethyl]phenoxy]ethyl prop-2-enoate;ethane
CID 145475606
8-[4-(4-cyanophenyl)phenoxy]octyl prop-2-enoate
CID 67732032
2-[4-(4-nitrophenyl)phenoxy]ethyl prop-2-enoate
CID 139922179
7-[4-(4-cyanophenyl)phenoxy]heptyl prop-2-enoate
CID 67732052
3-[4-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]phenoxy]propyl prop-2-enoate
CID 158971258
[4-(4-cyanophenyl)phenyl] 4-(2-prop-2-enoyloxyethoxy)benzoate;(4-cyanophenyl) 4-(2-prop-2-enoyloxyethoxy)benzoate
CID 162222921
formaldehyde;2-[4-[[4-(prop-2-enoyloxymethyl)phenyl]methyl]phenoxy]ethyl prop-2-enoate
CID 162101397
2-[4-(4-methoxybenzoyl)phenoxy]ethyl prop-2-enoate
CID 67393291

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,2,3,3-tetracyanocyclopropyl)phenoxy]ethyl prop-2-enoate?
The IUPAC name of 2-[4-(2,2,3,3-tetracyanocyclopropyl)phenoxy]ethyl prop-2-enoate (CID 102378475) is 2-[4-(2,2,3,3-tetracyanocyclopropyl)phenoxy]ethyl prop-2-enoate.
What is the SMILES notation for 2-[4-(2,2,3,3-tetracyanocyclopropyl)phenoxy]ethyl prop-2-enoate?
The canonical SMILES for 2-[4-(2,2,3,3-tetracyanocyclopropyl)phenoxy]ethyl prop-2-enoate is C=CC(=O)OCCOc1ccc(C2C(C#N)(C#N)C2(C#N)C#N)cc1.
What is the InChIKey of 2-[4-(2,2,3,3-tetracyanocyclopropyl)phenoxy]ethyl prop-2-enoate?
The InChIKey is XPLRFCUSMSICJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N4O3/c1-2-15(23)25-8-7-24-14-5-3-13(4-6-14)16-17(9-19,10-20)18(16,11-21)12-22/h2-6,16H,1,7-8H2.
What are the key properties of 2-[4-(2,2,3,3-tetracyanocyclopropyl)phenoxy]ethyl prop-2-enoate?
2-[4-(2,2,3,3-tetracyanocyclopropyl)phenoxy]ethyl prop-2-enoate has a molecular weight of 332.32 g/mol, XLogP of 1.96, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,2,3,3-tetracyanocyclopropyl)phenoxy]ethyl prop-2-enoate is sourced from PubChem (CID 102378475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).