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

C21H21NO6 — CID 22684435

IUPAC2-cyano-3-[2-[2-(2-ethoxyphenoxy)ethoxy]-3-methoxyphenyl]prop-2-enoic acid
SMILESCCOc1ccccc1OCCOc1c(C=C(C#N)C(=O)O)cccc1OC
InChIInChI=1S/C21H21NO6/c1-3-26-17-8-4-5-9-18(17)27-11-12-28-20-15(7-6-10-19(20)25-2)13-16(14-22)21(23)24/h4-10,13H,3,11-12H2,1-2H3,(H,23,24)
InChIKeyYXKBRCXLGYCSEE-UHFFFAOYSA-N
MW383.40 g/mol
LogP3.54
Rot. Bonds10

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

2-cyano-3-[2-[2-(2-ethoxyphenoxy)ethoxy]-3-methoxyphenyl]prop-2-enoic acid (PubChem CID 22684435) has the molecular formula C21H21NO6 and a molecular weight of 383.40 g/mol. Its IUPAC name is 2-cyano-3-[2-[2-(2-ethoxyphenoxy)ethoxy]-3-methoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-cyano-3-[2-[2-(2-ethoxyphenoxy)ethoxy]-3-methoxyphenyl]prop-2-enoic acid
PubChem CID22684435
Molecular FormulaC21H21NO6
Molecular Weight383.40 g/mol
Exact Mass383.14
IUPAC Name2-cyano-3-[2-[2-(2-ethoxyphenoxy)ethoxy]-3-methoxyphenyl]prop-2-enoic acid
SMILESCCOc1ccccc1OCCOc1c(C=C(C#N)C(=O)O)cccc1OC
InChIInChI=1S/C21H21NO6/c1-3-26-17-8-4-5-9-18(17)27-11-12-28-20-15(7-6-10-19(20)25-2)13-16(14-22)21(23)24/h4-10,13H,3,11-12H2,1-2H3,(H,23,24)
InChIKeyYXKBRCXLGYCSEE-UHFFFAOYSA-N
XLogP3.54
TPSA98.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 53.54
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

(Z)-2-cyano-3-(2-ethoxy-3-methoxyphenyl)-N-phenylprop-2-enamide
CID 19183626
(E)-3-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoic acid
CID 6210255
2-cyano-3-[3-ethoxy-4-[2-(2-ethoxyphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 22681793
(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-(2,3,6-trimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20993620
3-[2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoic acid
CID 20985423
2-[(2-ethoxy-3-methoxyphenyl)methylidene]propanedinitrile
CID 19183771
3-[2-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enoic acid
CID 20985683
2-cyano-3-[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 20986379
(E)-3-(3-ethoxy-2-methoxyphenyl)-2-(4-methoxybenzoyl)prop-2-enenitrile
CID 8828931
2-cyano-3-[3-ethoxy-4-[2-(2-propan-2-ylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20990168
(E)-2-cyano-N-(2-ethoxyphenyl)-3-(3-ethoxy-2-propoxyphenyl)prop-2-enamide
CID 7967431

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[2-[2-(2-ethoxyphenoxy)ethoxy]-3-methoxyphenyl]prop-2-enoic acid?
The IUPAC name of 2-cyano-3-[2-[2-(2-ethoxyphenoxy)ethoxy]-3-methoxyphenyl]prop-2-enoic acid (CID 22684435) is 2-cyano-3-[2-[2-(2-ethoxyphenoxy)ethoxy]-3-methoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for 2-cyano-3-[2-[2-(2-ethoxyphenoxy)ethoxy]-3-methoxyphenyl]prop-2-enoic acid?
The canonical SMILES for 2-cyano-3-[2-[2-(2-ethoxyphenoxy)ethoxy]-3-methoxyphenyl]prop-2-enoic acid is CCOc1ccccc1OCCOc1c(C=C(C#N)C(=O)O)cccc1OC.
What is the InChIKey of 2-cyano-3-[2-[2-(2-ethoxyphenoxy)ethoxy]-3-methoxyphenyl]prop-2-enoic acid?
The InChIKey is YXKBRCXLGYCSEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO6/c1-3-26-17-8-4-5-9-18(17)27-11-12-28-20-15(7-6-10-19(20)25-2)13-16(14-22)21(23)24/h4-10,13H,3,11-12H2,1-2H3,(H,23,24).
What are the key properties of 2-cyano-3-[2-[2-(2-ethoxyphenoxy)ethoxy]-3-methoxyphenyl]prop-2-enoic acid?
2-cyano-3-[2-[2-(2-ethoxyphenoxy)ethoxy]-3-methoxyphenyl]prop-2-enoic acid has a molecular weight of 383.40 g/mol, XLogP of 3.54, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[2-[2-(2-ethoxyphenoxy)ethoxy]-3-methoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 22684435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).