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

C20H19NO4 — CID 2623270

IUPAC2-methoxyethyl (E)-2-cyano-3-(3-phenylmethoxyphenyl)prop-2-enoate
SMILESCOCCOC(=O)/C(C#N)=C/c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C20H19NO4/c1-23-10-11-24-20(22)18(14-21)12-17-8-5-9-19(13-17)25-15-16-6-3-2-4-7-16/h2-9,12-13H,10-11,15H2,1H3/b18-12+
InChIKeyLXWDVWJLUBVIMG-LDADJPATSA-N
MW337.38 g/mol
LogP3.36
Rot. Bonds8

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

2-methoxyethyl (E)-2-cyano-3-(3-phenylmethoxyphenyl)prop-2-enoate (PubChem CID 2623270) has the molecular formula C20H19NO4 and a molecular weight of 337.38 g/mol. Its IUPAC name is 2-methoxyethyl (E)-2-cyano-3-(3-phenylmethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name2-methoxyethyl (E)-2-cyano-3-(3-phenylmethoxyphenyl)prop-2-enoate
PubChem CID2623270
Molecular FormulaC20H19NO4
Molecular Weight337.38 g/mol
Exact Mass337.13
IUPAC Name2-methoxyethyl (E)-2-cyano-3-(3-phenylmethoxyphenyl)prop-2-enoate
SMILESCOCCOC(=O)/C(C#N)=C/c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C20H19NO4/c1-23-10-11-24-20(22)18(14-21)12-17-8-5-9-19(13-17)25-15-16-6-3-2-4-7-16/h2-9,12-13H,10-11,15H2,1H3/b18-12+
InChIKeyLXWDVWJLUBVIMG-LDADJPATSA-N
XLogP3.36
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.36
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

methyl (E)-2-cyano-3-(3-phenylmethoxyphenyl)prop-2-enoate
CID 902994
2-cyano-3-(3-phenylmethoxyphenyl)prop-2-enamide
CID 2853976
2-methoxyethyl 2-cyano-3-(3-methylphenyl)prop-2-enoate
CID 78785744
2-benzoyl-3-[3-(2-methoxyethoxy)phenyl]prop-2-enenitrile
CID 76888719
2-[(E)-2-cyano-3-phenylprop-2-enoyl]oxyethyl (E)-2-cyano-3-phenylprop-2-enoate
CID 2426764
(E)-2-cyano-N-(1-phenylethyl)-3-(3-phenylmethoxyphenyl)prop-2-enamide
CID 6087867
(Z)-2-cyano-3-[3-[(4-fluorophenyl)methoxy]phenyl]prop-2-enamide
CID 44665646
(E)-3-methoxycarbonyl-4-(3-phenylmethoxyphenyl)but-3-enoic acid
CID 68858206
2-methoxyethyl (E)-2-cyano-3-(3-nitrophenyl)prop-2-enoate
CID 6211746
ethyl (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate
CID 5376699
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(3-phenylmethoxyphenyl)prop-2-enamide
CID 124646626
decyl 2-cyano-3-(3-methoxyphenyl)prop-2-enoate
CID 67264876

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl (E)-2-cyano-3-(3-phenylmethoxyphenyl)prop-2-enoate?
The IUPAC name of 2-methoxyethyl (E)-2-cyano-3-(3-phenylmethoxyphenyl)prop-2-enoate (CID 2623270) is 2-methoxyethyl (E)-2-cyano-3-(3-phenylmethoxyphenyl)prop-2-enoate.
What is the SMILES notation for 2-methoxyethyl (E)-2-cyano-3-(3-phenylmethoxyphenyl)prop-2-enoate?
The canonical SMILES for 2-methoxyethyl (E)-2-cyano-3-(3-phenylmethoxyphenyl)prop-2-enoate is COCCOC(=O)/C(C#N)=C/c1cccc(OCc2ccccc2)c1.
What is the InChIKey of 2-methoxyethyl (E)-2-cyano-3-(3-phenylmethoxyphenyl)prop-2-enoate?
The InChIKey is LXWDVWJLUBVIMG-LDADJPATSA-N. The full InChI is InChI=1S/C20H19NO4/c1-23-10-11-24-20(22)18(14-21)12-17-8-5-9-19(13-17)25-15-16-6-3-2-4-7-16/h2-9,12-13H,10-11,15H2,1H3/b18-12+.
What are the key properties of 2-methoxyethyl (E)-2-cyano-3-(3-phenylmethoxyphenyl)prop-2-enoate?
2-methoxyethyl (E)-2-cyano-3-(3-phenylmethoxyphenyl)prop-2-enoate has a molecular weight of 337.38 g/mol, XLogP of 3.36, 8 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-(3-phenylmethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 2623270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).