2-cyano-3-[2-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid

C20H19NO4 — CID 20984483

IUPAC2-cyano-3-[2-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
SMILESCc1cc(C)cc(OCCOc2ccccc2C=C(C#N)C(=O)O)c1
InChIInChI=1S/C20H19NO4/c1-14-9-15(2)11-18(10-14)24-7-8-25-19-6-4-3-5-16(19)12-17(13-21)20(22)23/h3-6,9-12H,7-8H2,1-2H3,(H,22,23)
InChIKeyMRIXRBRMNBDPDP-UHFFFAOYSA-N
MW337.38 g/mol
LogP3.75
Rot. Bonds7

About 2-cyano-3-[2-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid

2-cyano-3-[2-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid (PubChem CID 20984483) has the molecular formula C20H19NO4 and a molecular weight of 337.38 g/mol. Its IUPAC name is 2-cyano-3-[2-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-cyano-3-[2-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
PubChem CID20984483
Molecular FormulaC20H19NO4
Molecular Weight337.38 g/mol
Exact Mass337.13
IUPAC Name2-cyano-3-[2-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
SMILESCc1cc(C)cc(OCCOc2ccccc2C=C(C#N)C(=O)O)c1
InChIInChI=1S/C20H19NO4/c1-14-9-15(2)11-18(10-14)24-7-8-25-19-6-4-3-5-16(19)12-17(13-21)20(22)23/h3-6,9-12H,7-8H2,1-2H3,(H,22,23)
InChIKeyMRIXRBRMNBDPDP-UHFFFAOYSA-N
XLogP3.75
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.75
H-Bond Donors ≤ 51
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'}

Analyze 2-cyano-3-[2-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-cyano-3-[2-[2-(2,3,5-trimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20987266
(E)-3-[2-[4-[2-[(E)-2-carboxy-2-cyanoethenyl]phenoxy]butoxy]phenyl]-2-cyanoprop-2-enoic acid
CID 102013525
2-cyano-3-[3-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20984275
2-cyano-3-[2-[2-(4-propylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20992705
2-cyano-3-[2-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20993620
2-cyano-3-[2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]phenyl]prop-2-enamide
CID 2891310
(Z)-2-cyano-3-[2-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]prop-2-enamide
CID 7317517
ethyl (Z)-2-cyano-3-[2-[2-[2-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]ethoxy]phenyl]prop-2-enoate
CID 10623831
3-[2-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enoic acid
CID 20985683
2-[[2-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]propanedinitrile
CID 3141927
2-cyano-3-(2-propoxyphenyl)prop-2-enoate
CID 3287238
2-cyano-3-[2-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 20991185

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[2-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid?
The IUPAC name of 2-cyano-3-[2-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid (CID 20984483) is 2-cyano-3-[2-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for 2-cyano-3-[2-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for 2-cyano-3-[2-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid is Cc1cc(C)cc(OCCOc2ccccc2C=C(C#N)C(=O)O)c1.
What is the InChIKey of 2-cyano-3-[2-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid?
The InChIKey is MRIXRBRMNBDPDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO4/c1-14-9-15(2)11-18(10-14)24-7-8-25-19-6-4-3-5-16(19)12-17(13-21)20(22)23/h3-6,9-12H,7-8H2,1-2H3,(H,22,23).
What are the key properties of 2-cyano-3-[2-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid?
2-cyano-3-[2-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid has a molecular weight of 337.38 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[2-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 20984483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).