2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate

C13H12NO4- — CID 4533671

IUPAC2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
SMILESCCOc1ccc(C=C(C#N)C(=O)[O-])cc1OC
InChIInChI=1S/C13H13NO4/c1-3-18-11-5-4-9(7-12(11)17-2)6-10(8-14)13(15)16/h4-7H,3H2,1-2H3,(H,15,16)/p-1
InChIKeyAQYIMFBTFQAVIR-UHFFFAOYSA-M
MW246.24 g/mol
LogP0.75
Rot. Bonds5

About 2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate

2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate (PubChem CID 4533671) has the molecular formula C13H12NO4- and a molecular weight of 246.24 g/mol. Its IUPAC name is 2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
PubChem CID4533671
Molecular FormulaC13H12NO4-
Molecular Weight246.24 g/mol
Exact Mass246.08
IUPAC Name2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
SMILESCCOc1ccc(C=C(C#N)C(=O)[O-])cc1OC
InChIInChI=1S/C13H13NO4/c1-3-18-11-5-4-9(7-12(11)17-2)6-10(8-14)13(15)16/h4-7H,3H2,1-2H3,(H,15,16)/p-1
InChIKeyAQYIMFBTFQAVIR-UHFFFAOYSA-M
XLogP0.75
TPSA82.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.24
LogP ≤ 50.75
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

2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoic acid
CID 2793668
(E)-2-cyano-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 6281097
(E)-2-cyano-3-[3-ethoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]prop-2-enamide
CID 6062149
(E)-2-cyano-N-(3,5-dimethylphenyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 19172831
(E)-2-cyano-N-(2,5-dimethoxyphenyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 19172841
(E)-2-cyano-N-(3,4-dimethylphenyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 7783960
ethyl (Z)-2-cyano-3-[4-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoate
CID 10496860
(E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)-N-(3-ethoxypropyl)prop-2-enamide
CID 7911889
(E)-N-(4-acetylphenyl)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 19172897
2-[4-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid
CID 6209418
(E)-2-cyano-3-[4-(cyanomethoxy)-3-ethoxyphenyl]prop-2-enoic acid
CID 50884425
(E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 7763529

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate?
The IUPAC name of 2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate (CID 4533671) is 2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for 2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate?
The canonical SMILES for 2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate is CCOc1ccc(C=C(C#N)C(=O)[O-])cc1OC.
What is the InChIKey of 2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate?
The InChIKey is AQYIMFBTFQAVIR-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H13NO4/c1-3-18-11-5-4-9(7-12(11)17-2)6-10(8-14)13(15)16/h4-7H,3H2,1-2H3,(H,15,16)/p-1.
What are the key properties of 2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate?
2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate has a molecular weight of 246.24 g/mol, XLogP of 0.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 4533671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).