methyl 2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enoate

C13H13NO4 — CID 3437873

IUPACmethyl 2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enoate
SMILESCOC(=O)C(C#N)=Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C13H13NO4/c1-16-11-5-4-9(7-12(11)17-2)6-10(8-14)13(15)18-3/h4-7H,1-3H3
InChIKeyKTRGSRCVNPNFMP-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.78
Rot. Bonds4

About methyl 2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enoate

methyl 2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enoate (PubChem CID 3437873) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is methyl 2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enoate
PubChem CID3437873
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Namemethyl 2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enoate
SMILESCOC(=O)C(C#N)=Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C13H13NO4/c1-16-11-5-4-9(7-12(11)17-2)6-10(8-14)13(15)18-3/h4-7H,1-3H3
InChIKeyKTRGSRCVNPNFMP-UHFFFAOYSA-N
XLogP1.78
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

methyl (E)-3-(4-acetyloxy-3-methoxyphenyl)-2-cyanoprop-2-enoate
CID 796992
[4-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate
CID 1188775
(2E)-2-[(3,4-dimethoxyphenyl)methylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 6116921
[4-[(Z)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] cyclohexanecarboxylate
CID 733849
methyl 3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoate
CID 3484231
propan-2-yl (E)-2-cyano-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 6211720
[4-[(Z)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 2676847
dodecyl 2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 57280673
methyl (E)-2-cyano-3-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoate
CID 776338
methyl (E)-2-cyano-3-[3-methoxy-4-[2-(4-methylphenoxy)acetyl]oxyphenyl]prop-2-enoate
CID 19173767
2-cyano-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 78289437
(E)-3-(3,4-dimethoxyphenyl)-2-(2-methoxybenzoyl)prop-2-enenitrile
CID 9336292

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of methyl 2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enoate (CID 3437873) is methyl 2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for methyl 2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for methyl 2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enoate is COC(=O)C(C#N)=Cc1ccc(OC)c(OC)c1.
What is the InChIKey of methyl 2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enoate?
The InChIKey is KTRGSRCVNPNFMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4/c1-16-11-5-4-9(7-12(11)17-2)6-10(8-14)13(15)18-3/h4-7H,1-3H3.
What are the key properties of methyl 2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enoate?
methyl 2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enoate has a molecular weight of 247.25 g/mol, XLogP of 1.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 3437873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).