2-methoxyethyl (Z)-2-cyano-3-(4-propan-2-yloxyphenyl)prop-2-enoate

C16H19NO4 — CID 23007417

IUPAC2-methoxyethyl (Z)-2-cyano-3-(4-propan-2-yloxyphenyl)prop-2-enoate
SMILESCOCCOC(=O)/C(C#N)=C\c1ccc(OC(C)C)cc1
InChIInChI=1S/C16H19NO4/c1-12(2)21-15-6-4-13(5-7-15)10-14(11-17)16(18)20-9-8-19-3/h4-7,10,12H,8-9H2,1-3H3/b14-10-
InChIKeyOCNZPYLPYHJJSG-UVTDQMKNSA-N
MW289.33 g/mol
LogP2.57
Rot. Bonds7

About 2-methoxyethyl (Z)-2-cyano-3-(4-propan-2-yloxyphenyl)prop-2-enoate

2-methoxyethyl (Z)-2-cyano-3-(4-propan-2-yloxyphenyl)prop-2-enoate (PubChem CID 23007417) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is 2-methoxyethyl (Z)-2-cyano-3-(4-propan-2-yloxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name2-methoxyethyl (Z)-2-cyano-3-(4-propan-2-yloxyphenyl)prop-2-enoate
PubChem CID23007417
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name2-methoxyethyl (Z)-2-cyano-3-(4-propan-2-yloxyphenyl)prop-2-enoate
SMILESCOCCOC(=O)/C(C#N)=C\c1ccc(OC(C)C)cc1
InChIInChI=1S/C16H19NO4/c1-12(2)21-15-6-4-13(5-7-15)10-14(11-17)16(18)20-9-8-19-3/h4-7,10,12H,8-9H2,1-3H3/b14-10-
InChIKeyOCNZPYLPYHJJSG-UVTDQMKNSA-N
XLogP2.57
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.57
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'}

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Related Compounds

ethyl (Z)-2-cyano-3-(4-propan-2-yloxyphenyl)prop-2-enoate
CID 6388784
2-methoxyethyl (Z)-2-cyano-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 23007410
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
2-[2-(2-methoxyethoxy)ethoxy]ethyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
CID 46224176
2-[2-(2-methoxyethoxy)ethoxy]ethyl (E)-2-cyano-3-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]prop-2-enoate
CID 53246564
2-[(E)-2-cyano-3-phenylprop-2-enoyl]oxyethyl (E)-2-cyano-3-phenylprop-2-enoate
CID 2426764
decyl 2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 3511303
2-methoxyethyl (Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 2416813
dodecyl 2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 54088952
2-methoxyethyl (E)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
CID 6211834
(E)-2-cyano-3-[4-[3-[4-[(E)-2-cyano-3-[2-(2-methylpropoxy)ethoxy]-3-oxoprop-1-enyl]phenoxy]-2-hydroxypropoxy]phenyl]prop-2-enoic acid
CID 155056287

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl (Z)-2-cyano-3-(4-propan-2-yloxyphenyl)prop-2-enoate?
The IUPAC name of 2-methoxyethyl (Z)-2-cyano-3-(4-propan-2-yloxyphenyl)prop-2-enoate (CID 23007417) is 2-methoxyethyl (Z)-2-cyano-3-(4-propan-2-yloxyphenyl)prop-2-enoate.
What is the SMILES notation for 2-methoxyethyl (Z)-2-cyano-3-(4-propan-2-yloxyphenyl)prop-2-enoate?
The canonical SMILES for 2-methoxyethyl (Z)-2-cyano-3-(4-propan-2-yloxyphenyl)prop-2-enoate is COCCOC(=O)/C(C#N)=C\c1ccc(OC(C)C)cc1.
What is the InChIKey of 2-methoxyethyl (Z)-2-cyano-3-(4-propan-2-yloxyphenyl)prop-2-enoate?
The InChIKey is OCNZPYLPYHJJSG-UVTDQMKNSA-N. The full InChI is InChI=1S/C16H19NO4/c1-12(2)21-15-6-4-13(5-7-15)10-14(11-17)16(18)20-9-8-19-3/h4-7,10,12H,8-9H2,1-3H3/b14-10-.
What are the key properties of 2-methoxyethyl (Z)-2-cyano-3-(4-propan-2-yloxyphenyl)prop-2-enoate?
2-methoxyethyl (Z)-2-cyano-3-(4-propan-2-yloxyphenyl)prop-2-enoate has a molecular weight of 289.33 g/mol, XLogP of 2.57, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl (Z)-2-cyano-3-(4-propan-2-yloxyphenyl)prop-2-enoate is sourced from PubChem (CID 23007417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).