2-cyano-3-[3-ethoxy-4-[2-(2-ethoxyphenoxy)ethoxy]phenyl]prop-2-enoic acid

C22H23NO6 — CID 22681793

IUPAC2-cyano-3-[3-ethoxy-4-[2-(2-ethoxyphenoxy)ethoxy]phenyl]prop-2-enoic acid
SMILESCCOc1ccccc1OCCOc1ccc(C=C(C#N)C(=O)O)cc1OCC
InChIInChI=1S/C22H23NO6/c1-3-26-18-7-5-6-8-19(18)28-11-12-29-20-10-9-16(14-21(20)27-4-2)13-17(15-23)22(24)25/h5-10,13-14H,3-4,11-12H2,1-2H3,(H,24,25)
InChIKeyAPRUUBOXEOBFFW-UHFFFAOYSA-N
MW397.43 g/mol
LogP3.93
Rot. Bonds11

About 2-cyano-3-[3-ethoxy-4-[2-(2-ethoxyphenoxy)ethoxy]phenyl]prop-2-enoic acid

2-cyano-3-[3-ethoxy-4-[2-(2-ethoxyphenoxy)ethoxy]phenyl]prop-2-enoic acid (PubChem CID 22681793) has the molecular formula C22H23NO6 and a molecular weight of 397.43 g/mol. Its IUPAC name is 2-cyano-3-[3-ethoxy-4-[2-(2-ethoxyphenoxy)ethoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-cyano-3-[3-ethoxy-4-[2-(2-ethoxyphenoxy)ethoxy]phenyl]prop-2-enoic acid
PubChem CID22681793
Molecular FormulaC22H23NO6
Molecular Weight397.43 g/mol
Exact Mass397.15
IUPAC Name2-cyano-3-[3-ethoxy-4-[2-(2-ethoxyphenoxy)ethoxy]phenyl]prop-2-enoic acid
SMILESCCOc1ccccc1OCCOc1ccc(C=C(C#N)C(=O)O)cc1OCC
InChIInChI=1S/C22H23NO6/c1-3-26-18-7-5-6-8-19(18)28-11-12-29-20-10-9-16(14-21(20)27-4-2)13-17(15-23)22(24)25/h5-10,13-14H,3-4,11-12H2,1-2H3,(H,24,25)
InChIKeyAPRUUBOXEOBFFW-UHFFFAOYSA-N
XLogP3.93
TPSA98.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-ethoxy-4-[2-(2-propan-2-ylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20990168
(E)-2-cyano-3-[4-(cyanomethoxy)-3-ethoxyphenyl]prop-2-enoic acid
CID 50884425
(E)-2-cyano-3-[3-ethoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]prop-2-enamide
CID 6062149
2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoic acid
CID 2793668
2-cyano-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoic acid
CID 22682602
(E)-2-cyano-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 6281097
(E)-2-cyano-3-[3-ethoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]prop-2-enamide
CID 35212711
ethyl (Z)-2-cyano-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate
CID 6062082
2-[[4-[10-[4-(2-cyano-4,4-dimethyl-3-oxopent-1-enyl)-2-ethoxyphenoxy]decoxy]-3-ethoxyphenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 139830877
2-[[4-[9-[4-(2-cyano-4,4-dimethyl-3-oxopent-1-enyl)-2-ethoxyphenoxy]nonoxy]-3-ethoxyphenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 139830816
2-cyano-3-[3-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]prop-2-enamide
CID 5001447
(E)-2-cyano-3-[3-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]prop-2-enamide
CID 6245005

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[3-ethoxy-4-[2-(2-ethoxyphenoxy)ethoxy]phenyl]prop-2-enoic acid?
The IUPAC name of 2-cyano-3-[3-ethoxy-4-[2-(2-ethoxyphenoxy)ethoxy]phenyl]prop-2-enoic acid (CID 22681793) is 2-cyano-3-[3-ethoxy-4-[2-(2-ethoxyphenoxy)ethoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for 2-cyano-3-[3-ethoxy-4-[2-(2-ethoxyphenoxy)ethoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for 2-cyano-3-[3-ethoxy-4-[2-(2-ethoxyphenoxy)ethoxy]phenyl]prop-2-enoic acid is CCOc1ccccc1OCCOc1ccc(C=C(C#N)C(=O)O)cc1OCC.
What is the InChIKey of 2-cyano-3-[3-ethoxy-4-[2-(2-ethoxyphenoxy)ethoxy]phenyl]prop-2-enoic acid?
The InChIKey is APRUUBOXEOBFFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO6/c1-3-26-18-7-5-6-8-19(18)28-11-12-29-20-10-9-16(14-21(20)27-4-2)13-17(15-23)22(24)25/h5-10,13-14H,3-4,11-12H2,1-2H3,(H,24,25).
What are the key properties of 2-cyano-3-[3-ethoxy-4-[2-(2-ethoxyphenoxy)ethoxy]phenyl]prop-2-enoic acid?
2-cyano-3-[3-ethoxy-4-[2-(2-ethoxyphenoxy)ethoxy]phenyl]prop-2-enoic acid has a molecular weight of 397.43 g/mol, XLogP of 3.93, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[3-ethoxy-4-[2-(2-ethoxyphenoxy)ethoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 22681793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).