2-methoxyethyl 2-cyano-3-(3-methylphenyl)prop-2-enoate

C14H15NO3 — CID 78785744

IUPAC2-methoxyethyl 2-cyano-3-(3-methylphenyl)prop-2-enoate
SMILESCOCCOC(=O)C(C#N)=Cc1cccc(C)c1
InChIInChI=1S/C14H15NO3/c1-11-4-3-5-12(8-11)9-13(10-15)14(16)18-7-6-17-2/h3-5,8-9H,6-7H2,1-2H3
InChIKeyRLBPHANVDVNHHU-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.09
Rot. Bonds5

About 2-methoxyethyl 2-cyano-3-(3-methylphenyl)prop-2-enoate

2-methoxyethyl 2-cyano-3-(3-methylphenyl)prop-2-enoate (PubChem CID 78785744) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is 2-methoxyethyl 2-cyano-3-(3-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Name2-methoxyethyl 2-cyano-3-(3-methylphenyl)prop-2-enoate
PubChem CID78785744
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name2-methoxyethyl 2-cyano-3-(3-methylphenyl)prop-2-enoate
SMILESCOCCOC(=O)C(C#N)=Cc1cccc(C)c1
InChIInChI=1S/C14H15NO3/c1-11-4-3-5-12(8-11)9-13(10-15)14(16)18-7-6-17-2/h3-5,8-9H,6-7H2,1-2H3
InChIKeyRLBPHANVDVNHHU-UHFFFAOYSA-N
XLogP2.09
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2-methoxyethyl (E)-2-cyano-3-(3-nitrophenyl)prop-2-enoate
CID 6211746
2-cyano-3-(3-methylphenyl)prop-2-enamide
CID 3601300
2-methoxyethyl (E)-2-cyano-3-(3-phenylmethoxyphenyl)prop-2-enoate
CID 2623270
2-[(E)-2-cyano-3-phenylprop-2-enoyl]oxyethyl (E)-2-cyano-3-phenylprop-2-enoate
CID 2426764
2-methoxyethyl (Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 2416813
2-methoxyethyl (E)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
CID 6211834
ethyl 2-cyano-3-(3-hydroxyphenyl)prop-2-enoate
CID 733994
ethyl (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate
CID 5376699
propyl (E)-2-cyano-3-(3-fluorophenyl)prop-2-enoate
CID 139577762
ethyl (E)-2-cyano-3-(3-fluorophenyl)prop-2-enoate
CID 803189
2-methoxyethyl (Z)-2-cyano-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 23007410
2-methoxyethyl 2-cyano-3-(4-hydroxy-3-nitrophenyl)prop-2-enoate
CID 5125138

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 2-cyano-3-(3-methylphenyl)prop-2-enoate?
The IUPAC name of 2-methoxyethyl 2-cyano-3-(3-methylphenyl)prop-2-enoate (CID 78785744) is 2-methoxyethyl 2-cyano-3-(3-methylphenyl)prop-2-enoate.
What is the SMILES notation for 2-methoxyethyl 2-cyano-3-(3-methylphenyl)prop-2-enoate?
The canonical SMILES for 2-methoxyethyl 2-cyano-3-(3-methylphenyl)prop-2-enoate is COCCOC(=O)C(C#N)=Cc1cccc(C)c1.
What is the InChIKey of 2-methoxyethyl 2-cyano-3-(3-methylphenyl)prop-2-enoate?
The InChIKey is RLBPHANVDVNHHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c1-11-4-3-5-12(8-11)9-13(10-15)14(16)18-7-6-17-2/h3-5,8-9H,6-7H2,1-2H3.
What are the key properties of 2-methoxyethyl 2-cyano-3-(3-methylphenyl)prop-2-enoate?
2-methoxyethyl 2-cyano-3-(3-methylphenyl)prop-2-enoate has a molecular weight of 245.28 g/mol, XLogP of 2.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 2-cyano-3-(3-methylphenyl)prop-2-enoate is sourced from PubChem (CID 78785744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).