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

C16H15NO4 — CID 7911686

IUPAC2-methoxyethyl (E)-2-cyano-3-(2-prop-2-ynoxyphenyl)prop-2-enoate
SMILESC#CCOc1ccccc1/C=C(\C#N)C(=O)OCCOC
InChIInChI=1S/C16H15NO4/c1-3-8-20-15-7-5-4-6-13(15)11-14(12-17)16(18)21-10-9-19-2/h1,4-7,11H,8-10H2,2H3/b14-11+
InChIKeyMHUBPFBZJRUNIS-SDNWHVSQSA-N
MW285.30 g/mol
LogP1.80
Rot. Bonds7

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

2-methoxyethyl (E)-2-cyano-3-(2-prop-2-ynoxyphenyl)prop-2-enoate (PubChem CID 7911686) has the molecular formula C16H15NO4 and a molecular weight of 285.30 g/mol. Its IUPAC name is 2-methoxyethyl (E)-2-cyano-3-(2-prop-2-ynoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name2-methoxyethyl (E)-2-cyano-3-(2-prop-2-ynoxyphenyl)prop-2-enoate
PubChem CID7911686
Molecular FormulaC16H15NO4
Molecular Weight285.30 g/mol
Exact Mass285.10
IUPAC Name2-methoxyethyl (E)-2-cyano-3-(2-prop-2-ynoxyphenyl)prop-2-enoate
SMILESC#CCOc1ccccc1/C=C(\C#N)C(=O)OCCOC
InChIInChI=1S/C16H15NO4/c1-3-8-20-15-7-5-4-6-13(15)11-14(12-17)16(18)21-10-9-19-2/h1,4-7,11H,8-10H2,2H3/b14-11+
InChIKeyMHUBPFBZJRUNIS-SDNWHVSQSA-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

ethyl (Z)-2-cyano-3-[2-[2-[2-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]ethoxy]phenyl]prop-2-enoate
CID 10623831
2-methoxyethyl 2-cyano-3-(4-prop-2-ynoxyphenyl)prop-2-enoate
CID 78905914
2-methoxyethyl (Z)-2-cyano-3-(4-prop-2-ynoxyphenyl)prop-2-enoate
CID 48836600
propyl 2-cyano-3-(2-ethoxyphenyl)prop-2-enoate
CID 139578130
2-methoxyethyl (E)-2-cyano-3-(2-iodophenyl)prop-2-enoate
CID 2688488
ethyl (E)-2-cyano-3-[2-[3-[2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]propoxy]phenyl]prop-2-enoate
CID 101074217
2-methoxyethyl (Z)-2-cyano-3-(2-iodophenyl)prop-2-enoate
CID 2688487
ethyl 3-(2-butoxyphenyl)-2-cyanoprop-2-enoate
CID 4778537
(E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-(2-prop-2-ynoxyphenyl)prop-2-enenitrile
CID 9334824
2-[2-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 6209414
2-methoxyethyl (Z)-2-cyano-3-(2,5-difluorophenyl)prop-2-enoate
CID 52643206
propan-2-yl (Z)-2-cyano-3-(2-ethoxyphenyl)prop-2-enoate
CID 23007455

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl (E)-2-cyano-3-(2-prop-2-ynoxyphenyl)prop-2-enoate?
The IUPAC name of 2-methoxyethyl (E)-2-cyano-3-(2-prop-2-ynoxyphenyl)prop-2-enoate (CID 7911686) is 2-methoxyethyl (E)-2-cyano-3-(2-prop-2-ynoxyphenyl)prop-2-enoate.
What is the SMILES notation for 2-methoxyethyl (E)-2-cyano-3-(2-prop-2-ynoxyphenyl)prop-2-enoate?
The canonical SMILES for 2-methoxyethyl (E)-2-cyano-3-(2-prop-2-ynoxyphenyl)prop-2-enoate is C#CCOc1ccccc1/C=C(\C#N)C(=O)OCCOC.
What is the InChIKey of 2-methoxyethyl (E)-2-cyano-3-(2-prop-2-ynoxyphenyl)prop-2-enoate?
The InChIKey is MHUBPFBZJRUNIS-SDNWHVSQSA-N. The full InChI is InChI=1S/C16H15NO4/c1-3-8-20-15-7-5-4-6-13(15)11-14(12-17)16(18)21-10-9-19-2/h1,4-7,11H,8-10H2,2H3/b14-11+.
What are the key properties of 2-methoxyethyl (E)-2-cyano-3-(2-prop-2-ynoxyphenyl)prop-2-enoate?
2-methoxyethyl (E)-2-cyano-3-(2-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 (E)-2-cyano-3-(2-prop-2-ynoxyphenyl)prop-2-enoate is sourced from PubChem (CID 7911686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).