methyl 3-cyano-2-(4-methoxyphenyl)but-2-enoate

C13H13NO3 — CID 91334689

IUPACmethyl 3-cyano-2-(4-methoxyphenyl)but-2-enoate
SMILESCOC(=O)C(=C(C)C#N)c1ccc(OC)cc1
InChIInChI=1S/C13H13NO3/c1-9(8-14)12(13(15)17-3)10-4-6-11(16-2)7-5-10/h4-7H,1-3H3
InChIKeyPSPIMQHKRWOWDP-UHFFFAOYSA-N
MW231.25 g/mol
LogP2.17
Rot. Bonds3

About methyl 3-cyano-2-(4-methoxyphenyl)but-2-enoate

methyl 3-cyano-2-(4-methoxyphenyl)but-2-enoate (PubChem CID 91334689) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is methyl 3-cyano-2-(4-methoxyphenyl)but-2-enoate.

Molecular Properties

Compound Namemethyl 3-cyano-2-(4-methoxyphenyl)but-2-enoate
PubChem CID91334689
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Namemethyl 3-cyano-2-(4-methoxyphenyl)but-2-enoate
SMILESCOC(=O)C(=C(C)C#N)c1ccc(OC)cc1
InChIInChI=1S/C13H13NO3/c1-9(8-14)12(13(15)17-3)10-4-6-11(16-2)7-5-10/h4-7H,1-3H3
InChIKeyPSPIMQHKRWOWDP-UHFFFAOYSA-N
XLogP2.17
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (E)-2-[2,2-dicyano-1-(4-methoxyphenyl)ethenyl]but-2-enedioate
CID 11347952
methyl (Z)-2-cyano-3-methoxy-3-(4-methoxyphenyl)prop-2-enoate
CID 12935020
methyl (E)-3-(4-methoxyphenyl)-2-methyl-3-phenylprop-2-enoate
CID 101149814
1-O,2-O-dimethyl 1-O-phenyl (Z)-2-(4-methoxyphenyl)ethene-1,1,2-tricarboxylate
CID 177419239
N-(1-cyanoethyl)-4-methoxybenzamide
CID 61119459
2-cyano-3-(4-methoxyphenyl)but-2-enamide
CID 5153465
(E)-2-(4-methoxyphenyl)but-2-enedinitrile
CID 101444835
methyl 2-[4-(4-methoxyphenyl)phenyl]-2-oxoacetate
CID 125477773
2-(4-methoxyphenyl)but-2-enedinitrile
CID 54310324
3-cyano-4,4-bis(4-methoxyphenyl)but-3-enoic acid
CID 19766912
1-(4-methoxyphenyl)ethanone;hydrochloride
CID 23164565
(E)-2-chloro-3-(4-methoxyphenyl)but-2-enenitrile
CID 6425282

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyano-2-(4-methoxyphenyl)but-2-enoate?
The IUPAC name of methyl 3-cyano-2-(4-methoxyphenyl)but-2-enoate (CID 91334689) is methyl 3-cyano-2-(4-methoxyphenyl)but-2-enoate.
What is the SMILES notation for methyl 3-cyano-2-(4-methoxyphenyl)but-2-enoate?
The canonical SMILES for methyl 3-cyano-2-(4-methoxyphenyl)but-2-enoate is COC(=O)C(=C(C)C#N)c1ccc(OC)cc1.
What is the InChIKey of methyl 3-cyano-2-(4-methoxyphenyl)but-2-enoate?
The InChIKey is PSPIMQHKRWOWDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-9(8-14)12(13(15)17-3)10-4-6-11(16-2)7-5-10/h4-7H,1-3H3.
What are the key properties of methyl 3-cyano-2-(4-methoxyphenyl)but-2-enoate?
methyl 3-cyano-2-(4-methoxyphenyl)but-2-enoate has a molecular weight of 231.25 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyano-2-(4-methoxyphenyl)but-2-enoate is sourced from PubChem (CID 91334689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).