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

C22H21NO5 — CID 20986604

IUPAC2-cyano-3-[4-methoxy-2-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]prop-2-enoic acid
SMILESC=CCc1ccccc1OCCOc1cc(OC)ccc1C=C(C#N)C(=O)O
InChIInChI=1S/C22H21NO5/c1-3-6-16-7-4-5-8-20(16)27-11-12-28-21-14-19(26-2)10-9-17(21)13-18(15-23)22(24)25/h3-5,7-10,13-14H,1,6,11-12H2,2H3,(H,24,25)
InChIKeyVLSVPKUPTKHCTA-UHFFFAOYSA-N
MW379.41 g/mol
LogP3.87
Rot. Bonds10

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

2-cyano-3-[4-methoxy-2-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]prop-2-enoic acid (PubChem CID 20986604) has the molecular formula C22H21NO5 and a molecular weight of 379.41 g/mol. Its IUPAC name is 2-cyano-3-[4-methoxy-2-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-cyano-3-[4-methoxy-2-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]prop-2-enoic acid
PubChem CID20986604
Molecular FormulaC22H21NO5
Molecular Weight379.41 g/mol
Exact Mass379.14
IUPAC Name2-cyano-3-[4-methoxy-2-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]prop-2-enoic acid
SMILESC=CCc1ccccc1OCCOc1cc(OC)ccc1C=C(C#N)C(=O)O
InChIInChI=1S/C22H21NO5/c1-3-6-16-7-4-5-8-20(16)27-11-12-28-21-14-19(26-2)10-9-17(21)13-18(15-23)22(24)25/h3-5,7-10,13-14H,1,6,11-12H2,2H3,(H,24,25)
InChIKeyVLSVPKUPTKHCTA-UHFFFAOYSA-N
XLogP3.87
TPSA88.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-cyano-3-[4-methoxy-2-[2-(2-prop-2-enylphenoxy)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

(E)-3-[2-[4-[2-[(E)-2-carboxy-2-cyanoethenyl]phenoxy]butoxy]phenyl]-2-cyanoprop-2-enoic acid
CID 102013525
3-[2-[(4-bromophenyl)methoxy]-4-methoxyphenyl]-2-cyanoprop-2-enoic acid
CID 22680314
2-cyano-3-[2-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20984483
2-cyano-3-[2-[2-(4-propylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20992705
(E)-2-cyano-3-[3-ethoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]prop-2-enamide
CID 35212711
2-cyano-3-[2-[2-(2,3,5-trimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20987266
(Z)-2-cyano-3-[2-[3-(dimethylazaniumyl)propoxy]-4-methoxyphenyl]prop-2-enoate
CID 42178824
(E)-2-cyano-3-(2,4-dimethoxyphenyl)-N-(2-ethylphenyl)prop-2-enamide
CID 50927872
2-cyano-3-[2-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20993620
2-cyano-3-[2-[2-(2-ethoxyphenoxy)ethoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 22684435
(E)-N-benzyl-2-cyano-3-(2,4-dimethoxyphenyl)prop-2-enamide
CID 35635544
(E)-2-cyano-3-(2,4-dipropoxyphenyl)-N-(2-methoxyphenyl)prop-2-enamide
CID 40625864

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[4-methoxy-2-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]prop-2-enoic acid?
The IUPAC name of 2-cyano-3-[4-methoxy-2-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]prop-2-enoic acid (CID 20986604) is 2-cyano-3-[4-methoxy-2-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for 2-cyano-3-[4-methoxy-2-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for 2-cyano-3-[4-methoxy-2-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]prop-2-enoic acid is C=CCc1ccccc1OCCOc1cc(OC)ccc1C=C(C#N)C(=O)O.
What is the InChIKey of 2-cyano-3-[4-methoxy-2-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]prop-2-enoic acid?
The InChIKey is VLSVPKUPTKHCTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO5/c1-3-6-16-7-4-5-8-20(16)27-11-12-28-21-14-19(26-2)10-9-17(21)13-18(15-23)22(24)25/h3-5,7-10,13-14H,1,6,11-12H2,2H3,(H,24,25).
What are the key properties of 2-cyano-3-[4-methoxy-2-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]prop-2-enoic acid?
2-cyano-3-[4-methoxy-2-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]prop-2-enoic acid has a molecular weight of 379.41 g/mol, XLogP of 3.87, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[4-methoxy-2-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 20986604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).