2-methoxyethyl 2-cyano-3-(4-prop-2-ynoxyphenyl)prop-2-enoate

C16H15NO4 — CID 78905914

IUPAC2-methoxyethyl 2-cyano-3-(4-prop-2-ynoxyphenyl)prop-2-enoate
SMILESC#CCOc1ccc(C=C(C#N)C(=O)OCCOC)cc1
InChIInChI=1S/C16H15NO4/c1-3-8-20-15-6-4-13(5-7-15)11-14(12-17)16(18)21-10-9-19-2/h1,4-7,11H,8-10H2,2H3
InChIKeySNFMQWCYAFGOGI-UHFFFAOYSA-N
MW285.30 g/mol
LogP1.80
Rot. Bonds7

About 2-methoxyethyl 2-cyano-3-(4-prop-2-ynoxyphenyl)prop-2-enoate

2-methoxyethyl 2-cyano-3-(4-prop-2-ynoxyphenyl)prop-2-enoate (PubChem CID 78905914) has the molecular formula C16H15NO4 and a molecular weight of 285.30 g/mol. Its IUPAC name is 2-methoxyethyl 2-cyano-3-(4-prop-2-ynoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name2-methoxyethyl 2-cyano-3-(4-prop-2-ynoxyphenyl)prop-2-enoate
PubChem CID78905914
Molecular FormulaC16H15NO4
Molecular Weight285.30 g/mol
Exact Mass285.10
IUPAC Name2-methoxyethyl 2-cyano-3-(4-prop-2-ynoxyphenyl)prop-2-enoate
SMILESC#CCOc1ccc(C=C(C#N)C(=O)OCCOC)cc1
InChIInChI=1S/C16H15NO4/c1-3-8-20-15-6-4-13(5-7-15)11-14(12-17)16(18)21-10-9-19-2/h1,4-7,11H,8-10H2,2H3
InChIKeySNFMQWCYAFGOGI-UHFFFAOYSA-N
XLogP1.80
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methoxyethyl (Z)-2-cyano-3-(4-prop-2-ynoxyphenyl)prop-2-enoate
CID 48836600
2-methoxyethyl (Z)-2-cyano-3-(4-propan-2-yloxyphenyl)prop-2-enoate
CID 23007417
2-methoxyethyl (E)-2-cyano-3-(2-prop-2-ynoxyphenyl)prop-2-enoate
CID 7911686
(Z)-2-cyano-N-methyl-3-(4-prop-2-ynoxyphenyl)prop-2-enamide
CID 47436222
(Z)-2-cyano-N-(4-ethoxyphenyl)-3-(4-prop-2-ynoxyphenyl)prop-2-enamide
CID 48836654
2-[(E)-2-cyano-3-phenylprop-2-enoyl]oxyethyl (E)-2-cyano-3-phenylprop-2-enoate
CID 2426764
methyl (E)-2-cyano-3-[4-(3-methylbutoxy)phenyl]prop-2-enoate
CID 2426900
methyl 2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 3512526
2-[2-(2-methoxyethoxy)ethoxy]ethyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
CID 46224176
2-methoxyethyl (E)-3-(3-butoxy-4-methoxyphenyl)-2-cyanoprop-2-enoate
CID 7948288
decyl 2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 3511303
dodecyl 2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 54088952

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 2-cyano-3-(4-prop-2-ynoxyphenyl)prop-2-enoate?
The IUPAC name of 2-methoxyethyl 2-cyano-3-(4-prop-2-ynoxyphenyl)prop-2-enoate (CID 78905914) is 2-methoxyethyl 2-cyano-3-(4-prop-2-ynoxyphenyl)prop-2-enoate.
What is the SMILES notation for 2-methoxyethyl 2-cyano-3-(4-prop-2-ynoxyphenyl)prop-2-enoate?
The canonical SMILES for 2-methoxyethyl 2-cyano-3-(4-prop-2-ynoxyphenyl)prop-2-enoate is C#CCOc1ccc(C=C(C#N)C(=O)OCCOC)cc1.
What is the InChIKey of 2-methoxyethyl 2-cyano-3-(4-prop-2-ynoxyphenyl)prop-2-enoate?
The InChIKey is SNFMQWCYAFGOGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4/c1-3-8-20-15-6-4-13(5-7-15)11-14(12-17)16(18)21-10-9-19-2/h1,4-7,11H,8-10H2,2H3.
What are the key properties of 2-methoxyethyl 2-cyano-3-(4-prop-2-ynoxyphenyl)prop-2-enoate?
2-methoxyethyl 2-cyano-3-(4-prop-2-ynoxyphenyl)prop-2-enoate has a molecular weight of 285.30 g/mol, XLogP of 1.80, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 2-cyano-3-(4-prop-2-ynoxyphenyl)prop-2-enoate is sourced from PubChem (CID 78905914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).