2-cyano-3-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]prop-2-enoic acid

C17H20N2O5 — CID 22687284

IUPAC2-cyano-3-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]prop-2-enoic acid
SMILESCOc1cc(C=C(C#N)C(=O)O)ccc1OCCN1CCOCC1
InChIInChI=1S/C17H20N2O5/c1-22-16-11-13(10-14(12-18)17(20)21)2-3-15(16)24-9-6-19-4-7-23-8-5-19/h2-3,10-11H,4-9H2,1H3,(H,20,21)
InChIKeyJLKQTXDHYDJMLA-UHFFFAOYSA-N
MW332.36 g/mol
LogP1.40
Rot. Bonds7

About 2-cyano-3-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]prop-2-enoic acid

2-cyano-3-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]prop-2-enoic acid (PubChem CID 22687284) has the molecular formula C17H20N2O5 and a molecular weight of 332.36 g/mol. Its IUPAC name is 2-cyano-3-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-cyano-3-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]prop-2-enoic acid
PubChem CID22687284
Molecular FormulaC17H20N2O5
Molecular Weight332.36 g/mol
Exact Mass332.14
IUPAC Name2-cyano-3-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]prop-2-enoic acid
SMILESCOc1cc(C=C(C#N)C(=O)O)ccc1OCCN1CCOCC1
InChIInChI=1S/C17H20N2O5/c1-22-16-11-13(10-14(12-18)17(20)21)2-3-15(16)24-9-6-19-4-7-23-8-5-19/h2-3,10-11H,4-9H2,1H3,(H,20,21)
InChIKeyJLKQTXDHYDJMLA-UHFFFAOYSA-N
XLogP1.40
TPSA92.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]propanedinitrile
CID 4778584
ethyl (E)-2-cyano-3-[3-ethoxy-4-(2-morpholin-4-ylethoxy)phenyl]prop-2-enoate
CID 6532371
propan-2-yl (Z)-2-cyano-3-[3-ethoxy-4-(2-morpholin-4-ylethoxy)phenyl]prop-2-enoate
CID 23007446
3-[5-bromo-2-(2-morpholin-4-ylethoxy)phenyl]-2-cyanoprop-2-enoic acid
CID 20993283
2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoic acid
CID 2793668
4-[2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]ethyl]morpholine
CID 58923296
4-methoxy-3-(2-morpholin-4-ylethoxy)benzaldehyde
CID 3251033
3-[4-[2-(4-chlorophenoxy)ethoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoic acid
CID 20991416
(E)-2-cyano-N-(2-methoxyphenyl)-3-[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]prop-2-enamide
CID 6029117
ethyl 3-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]prop-2-enoate
CID 69299982
[[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]methylideneamino]urea
CID 168532539
(1E,4E)-1,5-bis[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]penta-1,4-dien-3-one
CID 127035896

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]prop-2-enoic acid?
The IUPAC name of 2-cyano-3-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]prop-2-enoic acid (CID 22687284) is 2-cyano-3-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for 2-cyano-3-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for 2-cyano-3-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]prop-2-enoic acid is COc1cc(C=C(C#N)C(=O)O)ccc1OCCN1CCOCC1.
What is the InChIKey of 2-cyano-3-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]prop-2-enoic acid?
The InChIKey is JLKQTXDHYDJMLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O5/c1-22-16-11-13(10-14(12-18)17(20)21)2-3-15(16)24-9-6-19-4-7-23-8-5-19/h2-3,10-11H,4-9H2,1H3,(H,20,21).
What are the key properties of 2-cyano-3-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]prop-2-enoic acid?
2-cyano-3-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]prop-2-enoic acid has a molecular weight of 332.36 g/mol, XLogP of 1.40, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 22687284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).