ethyl (E)-4-[[(Z)-3-methoxy-1-(4-methoxyanilino)-3-oxoprop-1-en-2-yl]amino]-2-pyridin-2-ylbut-3-enoate

C22H25N3O5 — CID 101123388

IUPACethyl (E)-4-[[(Z)-3-methoxy-1-(4-methoxyanilino)-3-oxoprop-1-en-2-yl]amino]-2-pyridin-2-ylbut-3-enoate
SMILESCCOC(=O)C(/C=C/N/C(=C\Nc1ccc(OC)cc1)C(=O)OC)c1ccccn1
InChIInChI=1S/C22H25N3O5/c1-4-30-21(26)18(19-7-5-6-13-23-19)12-14-24-20(22(27)29-3)15-25-16-8-10-17(28-2)11-9-16/h5-15,18,24-25H,4H2,1-3H3/b14-12+,20-15-
InChIKeyRFGSJFNEJAVHHQ-NKAABVMBSA-N
MW411.46 g/mol
LogP2.97
Rot. Bonds10

About ethyl (E)-4-[[(Z)-3-methoxy-1-(4-methoxyanilino)-3-oxoprop-1-en-2-yl]amino]-2-pyridin-2-ylbut-3-enoate

ethyl (E)-4-[[(Z)-3-methoxy-1-(4-methoxyanilino)-3-oxoprop-1-en-2-yl]amino]-2-pyridin-2-ylbut-3-enoate (PubChem CID 101123388) has the molecular formula C22H25N3O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is ethyl (E)-4-[[(Z)-3-methoxy-1-(4-methoxyanilino)-3-oxoprop-1-en-2-yl]amino]-2-pyridin-2-ylbut-3-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[[(Z)-3-methoxy-1-(4-methoxyanilino)-3-oxoprop-1-en-2-yl]amino]-2-pyridin-2-ylbut-3-enoate
PubChem CID101123388
Molecular FormulaC22H25N3O5
Molecular Weight411.46 g/mol
Exact Mass411.18
IUPAC Nameethyl (E)-4-[[(Z)-3-methoxy-1-(4-methoxyanilino)-3-oxoprop-1-en-2-yl]amino]-2-pyridin-2-ylbut-3-enoate
SMILESCCOC(=O)C(/C=C/N/C(=C\Nc1ccc(OC)cc1)C(=O)OC)c1ccccn1
InChIInChI=1S/C22H25N3O5/c1-4-30-21(26)18(19-7-5-6-13-23-19)12-14-24-20(22(27)29-3)15-25-16-8-10-17(28-2)11-9-16/h5-15,18,24-25H,4H2,1-3H3/b14-12+,20-15-
InChIKeyRFGSJFNEJAVHHQ-NKAABVMBSA-N
XLogP2.97
TPSA98.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-[[(E)-1-anilino-3-methoxy-3-oxoprop-1-en-2-yl]amino]-2-pyridin-2-ylprop-2-enoate
CID 10861504
ethyl (Z)-3-[[(Z)-1-(4-fluoroanilino)-3-methoxy-3-oxoprop-1-en-2-yl]amino]-2-pyridin-2-ylprop-2-enoate
CID 101123648
ethyl (2S,3R)-2-amino-3-hydroxy-3-pyridin-2-ylpropanoate
CID 124510790
ethyl 3-(4,6-dimethoxypyrimidin-2-yl)oxy-2-pyridin-2-ylpropanoate
CID 67893398
N-(4-methoxyphenyl)-2-[[(1S)-1-pyridin-2-ylethyl]amino]acetamide
CID 81393069
N-(4-methoxyphenyl)-2-phenyl-2-pyridin-2-ylacetamide
CID 110373398
ethyl (3S)-3-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-3-pyridin-2-ylpropanoate
CID 101157279
methyl (E)-2-[[(E)-2-cyano-2-pyridin-2-ylethenyl]amino]-3-(4-fluoroanilino)prop-2-enoate
CID 23244732
ethyl 2-formamido-3-hydroxy-3-pyridin-2-ylpropanoate
CID 66207149
methyl N-[2-(4-methoxyphenyl)-2-pyridin-2-ylethyl]carbamate
CID 16928325
N-(3,4-dimethoxyphenyl)-2-(4-methoxyphenyl)-2-pyridin-2-ylacetamide
CID 110373688
ethyl 2-[hydroxy(pyridin-2-yl)methyl]prop-2-enoate
CID 15812390

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[[(Z)-3-methoxy-1-(4-methoxyanilino)-3-oxoprop-1-en-2-yl]amino]-2-pyridin-2-ylbut-3-enoate?
The IUPAC name of ethyl (E)-4-[[(Z)-3-methoxy-1-(4-methoxyanilino)-3-oxoprop-1-en-2-yl]amino]-2-pyridin-2-ylbut-3-enoate (CID 101123388) is ethyl (E)-4-[[(Z)-3-methoxy-1-(4-methoxyanilino)-3-oxoprop-1-en-2-yl]amino]-2-pyridin-2-ylbut-3-enoate.
What is the SMILES notation for ethyl (E)-4-[[(Z)-3-methoxy-1-(4-methoxyanilino)-3-oxoprop-1-en-2-yl]amino]-2-pyridin-2-ylbut-3-enoate?
The canonical SMILES for ethyl (E)-4-[[(Z)-3-methoxy-1-(4-methoxyanilino)-3-oxoprop-1-en-2-yl]amino]-2-pyridin-2-ylbut-3-enoate is CCOC(=O)C(/C=C/N/C(=C\Nc1ccc(OC)cc1)C(=O)OC)c1ccccn1.
What is the InChIKey of ethyl (E)-4-[[(Z)-3-methoxy-1-(4-methoxyanilino)-3-oxoprop-1-en-2-yl]amino]-2-pyridin-2-ylbut-3-enoate?
The InChIKey is RFGSJFNEJAVHHQ-NKAABVMBSA-N. The full InChI is InChI=1S/C22H25N3O5/c1-4-30-21(26)18(19-7-5-6-13-23-19)12-14-24-20(22(27)29-3)15-25-16-8-10-17(28-2)11-9-16/h5-15,18,24-25H,4H2,1-3H3/b14-12+,20-15-.
What are the key properties of ethyl (E)-4-[[(Z)-3-methoxy-1-(4-methoxyanilino)-3-oxoprop-1-en-2-yl]amino]-2-pyridin-2-ylbut-3-enoate?
ethyl (E)-4-[[(Z)-3-methoxy-1-(4-methoxyanilino)-3-oxoprop-1-en-2-yl]amino]-2-pyridin-2-ylbut-3-enoate has a molecular weight of 411.46 g/mol, XLogP of 2.97, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[[(Z)-3-methoxy-1-(4-methoxyanilino)-3-oxoprop-1-en-2-yl]amino]-2-pyridin-2-ylbut-3-enoate is sourced from PubChem (CID 101123388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).