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

C20H19NO4 — CID 20984275

IUPAC2-cyano-3-[3-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
SMILESCc1cc(C)cc(OCCOc2cccc(C=C(C#N)C(=O)O)c2)c1
InChIInChI=1S/C20H19NO4/c1-14-8-15(2)10-19(9-14)25-7-6-24-18-5-3-4-16(12-18)11-17(13-21)20(22)23/h3-5,8-12H,6-7H2,1-2H3,(H,22,23)
InChIKeyACNKMPVVVXARDL-UHFFFAOYSA-N
MW337.38 g/mol
LogP3.75
Rot. Bonds7

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

2-cyano-3-[3-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid (PubChem CID 20984275) has the molecular formula C20H19NO4 and a molecular weight of 337.38 g/mol. Its IUPAC name is 2-cyano-3-[3-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-cyano-3-[3-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
PubChem CID20984275
Molecular FormulaC20H19NO4
Molecular Weight337.38 g/mol
Exact Mass337.13
IUPAC Name2-cyano-3-[3-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
SMILESCc1cc(C)cc(OCCOc2cccc(C=C(C#N)C(=O)O)c2)c1
InChIInChI=1S/C20H19NO4/c1-14-8-15(2)10-19(9-14)25-7-6-24-18-5-3-4-16(12-18)11-17(13-21)20(22)23/h3-5,8-12H,6-7H2,1-2H3,(H,22,23)
InChIKeyACNKMPVVVXARDL-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'}

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Related Compounds

2-cyano-3-(3-propoxyphenyl)prop-2-enoic acid
CID 20985500
2-cyano-3-[3-[2-(4-phenylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 22685540
2-cyano-3-[2-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20984483
2-cyano-3-[3-[(2-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 22682178
2-benzoyl-3-[3-(2-methoxyethoxy)phenyl]prop-2-enenitrile
CID 76888719
3-[3-[2-cyano-3-(2,6-dimethylanilino)-3-oxoprop-1-enyl]phenoxy]propanoic acid
CID 76877956
2-cyano-3-[3-ethoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]prop-2-enamide
CID 3656313
N-[[3-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylidene]hydroxylamine
CID 22682067
3-[3-(2-carboxy-2-cyanoethenyl)-5-methylphenyl]-2-cyanoprop-2-enoic acid
CID 123552217
2-cyano-3-(3-phenylmethoxyphenyl)prop-2-enamide
CID 2853976
methyl (E)-2-cyano-3-(3-phenylmethoxyphenyl)prop-2-enoate
CID 902994
3-[3-[2-cyano-3-oxo-3-(2-phenylethylamino)prop-1-enyl]phenoxy]propanoic acid
CID 76877981

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[3-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid?
The IUPAC name of 2-cyano-3-[3-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid (CID 20984275) is 2-cyano-3-[3-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for 2-cyano-3-[3-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for 2-cyano-3-[3-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid is Cc1cc(C)cc(OCCOc2cccc(C=C(C#N)C(=O)O)c2)c1.
What is the InChIKey of 2-cyano-3-[3-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid?
The InChIKey is ACNKMPVVVXARDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO4/c1-14-8-15(2)10-19(9-14)25-7-6-24-18-5-3-4-16(12-18)11-17(13-21)20(22)23/h3-5,8-12H,6-7H2,1-2H3,(H,22,23).
What are the key properties of 2-cyano-3-[3-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid?
2-cyano-3-[3-[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-[3-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 20984275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).