benzyl 3-amino-4-[5-cyano-2-(3-ethoxy-3-oxoprop-1-enyl)phenoxy]butanoate

C23H24N2O5 — CID 91353916

IUPACbenzyl 3-amino-4-[5-cyano-2-(3-ethoxy-3-oxoprop-1-enyl)phenoxy]butanoate
SMILESCCOC(=O)C=Cc1ccc(C#N)cc1OCC(N)CC(=O)OCc1ccccc1
InChIInChI=1S/C23H24N2O5/c1-2-28-22(26)11-10-19-9-8-18(14-24)12-21(19)29-16-20(25)13-23(27)30-15-17-6-4-3-5-7-17/h3-12,20H,2,13,15-16,25H2,1H3
InChIKeyOGDHICLVONAMNP-UHFFFAOYSA-N
MW408.45 g/mol
LogP2.97
Rot. Bonds10

About benzyl 3-amino-4-[5-cyano-2-(3-ethoxy-3-oxoprop-1-enyl)phenoxy]butanoate

benzyl 3-amino-4-[5-cyano-2-(3-ethoxy-3-oxoprop-1-enyl)phenoxy]butanoate (PubChem CID 91353916) has the molecular formula C23H24N2O5 and a molecular weight of 408.45 g/mol. Its IUPAC name is benzyl 3-amino-4-[5-cyano-2-(3-ethoxy-3-oxoprop-1-enyl)phenoxy]butanoate.

Molecular Properties

Compound Namebenzyl 3-amino-4-[5-cyano-2-(3-ethoxy-3-oxoprop-1-enyl)phenoxy]butanoate
PubChem CID91353916
Molecular FormulaC23H24N2O5
Molecular Weight408.45 g/mol
Exact Mass408.17
IUPAC Namebenzyl 3-amino-4-[5-cyano-2-(3-ethoxy-3-oxoprop-1-enyl)phenoxy]butanoate
SMILESCCOC(=O)C=Cc1ccc(C#N)cc1OCC(N)CC(=O)OCc1ccccc1
InChIInChI=1S/C23H24N2O5/c1-2-28-22(26)11-10-19-9-8-18(14-24)12-21(19)29-16-20(25)13-23(27)30-15-17-6-4-3-5-7-17/h3-12,20H,2,13,15-16,25H2,1H3
InChIKeyOGDHICLVONAMNP-UHFFFAOYSA-N
XLogP2.97
TPSA111.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(4-cyano-2-methoxyphenyl)prop-2-enoate
CID 169481283
tert-butyl 4-[4-[[1-[5-cyano-2-(3-ethoxy-3-oxoprop-1-enyl)phenoxy]-4-oxo-4-phenylmethoxybutan-2-yl]carbamoyl]phenoxy]piperidine-1-carboxylate
CID 91349291
benzyl (4S)-5-[2-(2-acetamido-3-methoxy-3-oxoprop-1-enyl)-5-cyanophenoxy]-4-aminopentanoate
CID 69143128
ethyl 3-(2-phenylmethoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 90905721
benzyl 2-(4-cyano-2-ethoxyphenoxy)acetate
CID 27725620
ethyl (E)-3-(2-phenylmethoxy-4-propoxyphenyl)prop-2-enoate
CID 86618807
ethyl 3-(2-amino-5-cyanophenyl)prop-2-enoate
CID 169480310
ethyl 3-(4-cyano-2-nitrophenyl)prop-2-enoate
CID 57056686
ethyl 3-(2-cyano-4-phenylphenyl)prop-2-enoate
CID 67461970
benzyl (3S)-3-aminopentanoate
CID 89472657
acetonitrile;benzyl 3-phenylprop-2-enoate
CID 174428779
benzyl (3S)-3-amino-4-cyanobutanoate
CID 57089489

Frequently Asked Questions

What is the IUPAC name of benzyl 3-amino-4-[5-cyano-2-(3-ethoxy-3-oxoprop-1-enyl)phenoxy]butanoate?
The IUPAC name of benzyl 3-amino-4-[5-cyano-2-(3-ethoxy-3-oxoprop-1-enyl)phenoxy]butanoate (CID 91353916) is benzyl 3-amino-4-[5-cyano-2-(3-ethoxy-3-oxoprop-1-enyl)phenoxy]butanoate.
What is the SMILES notation for benzyl 3-amino-4-[5-cyano-2-(3-ethoxy-3-oxoprop-1-enyl)phenoxy]butanoate?
The canonical SMILES for benzyl 3-amino-4-[5-cyano-2-(3-ethoxy-3-oxoprop-1-enyl)phenoxy]butanoate is CCOC(=O)C=Cc1ccc(C#N)cc1OCC(N)CC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-amino-4-[5-cyano-2-(3-ethoxy-3-oxoprop-1-enyl)phenoxy]butanoate?
The InChIKey is OGDHICLVONAMNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O5/c1-2-28-22(26)11-10-19-9-8-18(14-24)12-21(19)29-16-20(25)13-23(27)30-15-17-6-4-3-5-7-17/h3-12,20H,2,13,15-16,25H2,1H3.
What are the key properties of benzyl 3-amino-4-[5-cyano-2-(3-ethoxy-3-oxoprop-1-enyl)phenoxy]butanoate?
benzyl 3-amino-4-[5-cyano-2-(3-ethoxy-3-oxoprop-1-enyl)phenoxy]butanoate has a molecular weight of 408.45 g/mol, XLogP of 2.97, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-amino-4-[5-cyano-2-(3-ethoxy-3-oxoprop-1-enyl)phenoxy]butanoate is sourced from PubChem (CID 91353916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).