methyl 4-[[(E)-3-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate

C22H21N3O6 — CID 126224641

IUPACmethyl 4-[[(E)-3-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate
SMILESCCOc1cc(/C=C(\C#N)C(=O)Nc2ccc(C(=O)OC)cc2)ccc1OCC(N)=O
InChIInChI=1S/C22H21N3O6/c1-3-30-19-11-14(4-9-18(19)31-13-20(24)26)10-16(12-23)21(27)25-17-7-5-15(6-8-17)22(28)29-2/h4-11H,3,13H2,1-2H3,(H2,24,26)(H,25,27)/b16-10+
InChIKeyIVPAATFBNSKLGD-MHWRWJLKSA-N
MW423.43 g/mol
LogP2.28
Rot. Bonds9

About methyl 4-[[(E)-3-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate

methyl 4-[[(E)-3-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate (PubChem CID 126224641) has the molecular formula C22H21N3O6 and a molecular weight of 423.43 g/mol. Its IUPAC name is methyl 4-[[(E)-3-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(E)-3-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate
PubChem CID126224641
Molecular FormulaC22H21N3O6
Molecular Weight423.43 g/mol
Exact Mass423.14
IUPAC Namemethyl 4-[[(E)-3-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate
SMILESCCOc1cc(/C=C(\C#N)C(=O)Nc2ccc(C(=O)OC)cc2)ccc1OCC(N)=O
InChIInChI=1S/C22H21N3O6/c1-3-30-19-11-14(4-9-18(19)31-13-20(24)26)10-16(12-23)21(27)25-17-7-5-15(6-8-17)22(28)29-2/h4-11H,3,13H2,1-2H3,(H2,24,26)(H,25,27)/b16-10+
InChIKeyIVPAATFBNSKLGD-MHWRWJLKSA-N
XLogP2.28
TPSA140.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.43
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 4-[[(E)-3-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-[[(Z)-2-cyano-3-[3-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enoyl]amino]benzoate
CID 126383416
methyl 4-[[(Z)-2-cyano-3-(3-ethoxy-4-octoxyphenyl)prop-2-enoyl]amino]benzoate
CID 124555045
methyl 4-[[(Z)-2-cyano-3-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]prop-2-enoyl]amino]benzoate
CID 126267594
2-cyano-3-(3,4-diethoxyphenyl)-N-(4-methylphenyl)prop-2-enamide
CID 75895568
methyl 4-[[(E)-3-[4-(2-amino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate
CID 126223904
(E)-N-(4-acetylphenyl)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 19172897
(Z)-2-cyano-3-(3-ethoxy-4-methoxyphenyl)-N-(4-hydroxyphenyl)prop-2-enamide
CID 869243
(Z)-2-cyano-3-(3-ethoxy-4-methoxyphenyl)-N-phenylprop-2-enamide
CID 99915300
methyl 4-[[(Z)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 124644742
3-[4-(2-amino-2-oxoethoxy)-3-chlorophenyl]-2-cyano-N-(4-ethylphenyl)prop-2-enamide
CID 5181217
2-[4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2-ethoxyphenoxy]acetate
CID 2213184
(E)-2-cyano-3-(3-ethoxy-4-propoxyphenyl)-N-(4-ethylphenyl)prop-2-enamide
CID 17276055

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(E)-3-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate?
The IUPAC name of methyl 4-[[(E)-3-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate (CID 126224641) is methyl 4-[[(E)-3-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[(E)-3-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate?
The canonical SMILES for methyl 4-[[(E)-3-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate is CCOc1cc(/C=C(\C#N)C(=O)Nc2ccc(C(=O)OC)cc2)ccc1OCC(N)=O.
What is the InChIKey of methyl 4-[[(E)-3-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate?
The InChIKey is IVPAATFBNSKLGD-MHWRWJLKSA-N. The full InChI is InChI=1S/C22H21N3O6/c1-3-30-19-11-14(4-9-18(19)31-13-20(24)26)10-16(12-23)21(27)25-17-7-5-15(6-8-17)22(28)29-2/h4-11H,3,13H2,1-2H3,(H2,24,26)(H,25,27)/b16-10+.
What are the key properties of methyl 4-[[(E)-3-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate?
methyl 4-[[(E)-3-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate has a molecular weight of 423.43 g/mol, XLogP of 2.28, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(E)-3-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate is sourced from PubChem (CID 126224641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).