(Z)-2-ethoxy-3-[4-[2-(5-ethyl-2-pyridinyl)-2-(hydroxymethylimino)ethoxy]phenyl]prop-2-enoic acid

C21H24N2O5 — CID 148572944

IUPAC(Z)-2-ethoxy-3-[4-[2-(5-ethyl-2-pyridinyl)-2-(hydroxymethylimino)ethoxy]phenyl]prop-2-enoic acid
SMILESCCO/C(=C\c1ccc(OCC(=NCO)c2ccc(CC)cn2)cc1)C(=O)O
InChIInChI=1S/C21H24N2O5/c1-3-15-7-10-18(22-12-15)19(23-14-24)13-28-17-8-5-16(6-9-17)11-20(21(25)26)27-4-2/h5-12,24H,3-4,13-14H2,1-2H3,(H,25,26)/b20-11-,23-19?
InChIKeyMXFQVGDJQBHINB-CUXDYSPASA-N
MW384.43 g/mol
LogP2.92
Rot. Bonds10

About (Z)-2-ethoxy-3-[4-[2-(5-ethyl-2-pyridinyl)-2-(hydroxymethylimino)ethoxy]phenyl]prop-2-enoic acid

(Z)-2-ethoxy-3-[4-[2-(5-ethyl-2-pyridinyl)-2-(hydroxymethylimino)ethoxy]phenyl]prop-2-enoic acid (PubChem CID 148572944) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is (Z)-2-ethoxy-3-[4-[2-(5-ethyl-2-pyridinyl)-2-(hydroxymethylimino)ethoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-ethoxy-3-[4-[2-(5-ethyl-2-pyridinyl)-2-(hydroxymethylimino)ethoxy]phenyl]prop-2-enoic acid
PubChem CID148572944
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Name(Z)-2-ethoxy-3-[4-[2-(5-ethyl-2-pyridinyl)-2-(hydroxymethylimino)ethoxy]phenyl]prop-2-enoic acid
SMILESCCO/C(=C\c1ccc(OCC(=NCO)c2ccc(CC)cn2)cc1)C(=O)O
InChIInChI=1S/C21H24N2O5/c1-3-15-7-10-18(22-12-15)19(23-14-24)13-28-17-8-5-16(6-9-17)11-20(21(25)26)27-4-2/h5-12,24H,3-4,13-14H2,1-2H3,(H,25,26)/b20-11-,23-19?
InChIKeyMXFQVGDJQBHINB-CUXDYSPASA-N
XLogP2.92
TPSA101.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-ethoxy-3-(4-ethylphenyl)prop-2-enoic acid
CID 139651424
(Z)-2-ethoxy-3-[4-[(2R)-2-(5-ethyl-2-pyridinyl)-2-fluoroethoxy]phenyl]prop-2-enoic acid
CID 71182854
3-[4-[2-(5-ethyl-2-pyridinyl)-2-methoxyiminoethoxy]phenyl]propanoic acid
CID 123669247
ethyl 2-(5-ethyl-2-pyridinyl)-2-oxoacetate
CID 58909984
3-(4-acetylphenyl)-2-ethoxyprop-2-enoic acid
CID 139651231
2-(4-ethylphenoxy)-3-(4-prop-2-enoxyphenyl)prop-2-enoic acid
CID 139651429
2-bromo-3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]prop-2-enoic acid
CID 141245555
2-cyano-3-[4-(2-ethoxy-2-oxoethoxy)phenyl]prop-2-enoic acid
CID 70275472
2-hexoxy-3-(4-hexoxyphenyl)prop-2-enoic acid
CID 139651291
2-(4-ethylphenoxy)-3-[4-(2-methylpropyl)phenyl]prop-2-enoic acid
CID 139651348
4-[2-(5-ethyl-2-pyridinyl)ethoxy]benzaldehyde;oxalic acid
CID 87789776
2-(2,3-dihydroxypropoxy)-3-[4-(2,3-dihydroxypropoxy)phenyl]prop-2-enoic acid
CID 57052843

Frequently Asked Questions

What is the IUPAC name of (Z)-2-ethoxy-3-[4-[2-(5-ethyl-2-pyridinyl)-2-(hydroxymethylimino)ethoxy]phenyl]prop-2-enoic acid?
The IUPAC name of (Z)-2-ethoxy-3-[4-[2-(5-ethyl-2-pyridinyl)-2-(hydroxymethylimino)ethoxy]phenyl]prop-2-enoic acid (CID 148572944) is (Z)-2-ethoxy-3-[4-[2-(5-ethyl-2-pyridinyl)-2-(hydroxymethylimino)ethoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for (Z)-2-ethoxy-3-[4-[2-(5-ethyl-2-pyridinyl)-2-(hydroxymethylimino)ethoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for (Z)-2-ethoxy-3-[4-[2-(5-ethyl-2-pyridinyl)-2-(hydroxymethylimino)ethoxy]phenyl]prop-2-enoic acid is CCO/C(=C\c1ccc(OCC(=NCO)c2ccc(CC)cn2)cc1)C(=O)O.
What is the InChIKey of (Z)-2-ethoxy-3-[4-[2-(5-ethyl-2-pyridinyl)-2-(hydroxymethylimino)ethoxy]phenyl]prop-2-enoic acid?
The InChIKey is MXFQVGDJQBHINB-CUXDYSPASA-N. The full InChI is InChI=1S/C21H24N2O5/c1-3-15-7-10-18(22-12-15)19(23-14-24)13-28-17-8-5-16(6-9-17)11-20(21(25)26)27-4-2/h5-12,24H,3-4,13-14H2,1-2H3,(H,25,26)/b20-11-,23-19?.
What are the key properties of (Z)-2-ethoxy-3-[4-[2-(5-ethyl-2-pyridinyl)-2-(hydroxymethylimino)ethoxy]phenyl]prop-2-enoic acid?
(Z)-2-ethoxy-3-[4-[2-(5-ethyl-2-pyridinyl)-2-(hydroxymethylimino)ethoxy]phenyl]prop-2-enoic acid has a molecular weight of 384.43 g/mol, XLogP of 2.92, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-ethoxy-3-[4-[2-(5-ethyl-2-pyridinyl)-2-(hydroxymethylimino)ethoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 148572944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).