2-cyano-3-[2-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid

C21H21NO4 — CID 20993620

IUPAC2-cyano-3-[2-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
SMILESCc1ccc(C)c(OCCOc2ccccc2C=C(C#N)C(=O)O)c1C
InChIInChI=1S/C21H21NO4/c1-14-8-9-15(2)20(16(14)3)26-11-10-25-19-7-5-4-6-17(19)12-18(13-22)21(23)24/h4-9,12H,10-11H2,1-3H3,(H,23,24)
InChIKeyOVTHSWJKGKKTTP-UHFFFAOYSA-N
MW351.40 g/mol
LogP4.06
Rot. Bonds7

About 2-cyano-3-[2-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid

2-cyano-3-[2-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid (PubChem CID 20993620) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is 2-cyano-3-[2-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-cyano-3-[2-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
PubChem CID20993620
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name2-cyano-3-[2-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
SMILESCc1ccc(C)c(OCCOc2ccccc2C=C(C#N)C(=O)O)c1C
InChIInChI=1S/C21H21NO4/c1-14-8-9-15(2)20(16(14)3)26-11-10-25-19-7-5-4-6-17(19)12-18(13-22)21(23)24/h4-9,12H,10-11H2,1-3H3,(H,23,24)
InChIKeyOVTHSWJKGKKTTP-UHFFFAOYSA-N
XLogP4.06
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 54.06
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'}

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Related Compounds

3-[5-chloro-2-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enoic acid
CID 20994130
3-[2-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enoic acid
CID 20985683
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-[2-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20984483
2-cyano-3-[2-[2-(2-ethoxyphenoxy)ethoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 22684435
2-[2-(2,3,6-trimethylphenoxy)ethoxy]benzaldehyde
CID 20989910
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
2-cyano-3-[2-[2-(4-propylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20992705
(Z)-2-cyano-3-[2-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]prop-2-enamide
CID 7317517
2-cyano-3-[2-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 20991185
ethyl (E)-2-cyano-3-[2-[3-[2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]propoxy]phenyl]prop-2-enoate
CID 101074217

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[2-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid?
The IUPAC name of 2-cyano-3-[2-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid (CID 20993620) is 2-cyano-3-[2-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for 2-cyano-3-[2-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for 2-cyano-3-[2-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid is Cc1ccc(C)c(OCCOc2ccccc2C=C(C#N)C(=O)O)c1C.
What is the InChIKey of 2-cyano-3-[2-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid?
The InChIKey is OVTHSWJKGKKTTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4/c1-14-8-9-15(2)20(16(14)3)26-11-10-25-19-7-5-4-6-17(19)12-18(13-22)21(23)24/h4-9,12H,10-11H2,1-3H3,(H,23,24).
What are the key properties of 2-cyano-3-[2-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid?
2-cyano-3-[2-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid has a molecular weight of 351.40 g/mol, XLogP of 4.06, 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-(2,3,6-trimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 20993620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).