ethyl 3-[2,4-diacetamido-5-(3-ethoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate

C20H24N2O6 — CID 2749559

IUPACethyl 3-[2,4-diacetamido-5-(3-ethoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1cc(C=CC(=O)OCC)c(NC(C)=O)cc1NC(C)=O
InChIInChI=1S/C20H24N2O6/c1-5-27-19(25)9-7-15-11-16(8-10-20(26)28-6-2)18(22-14(4)24)12-17(15)21-13(3)23/h7-12H,5-6H2,1-4H3,(H,21,23)(H,22,24)
InChIKeyDWUAQEPBWCLJHY-UHFFFAOYSA-N
MW388.42 g/mol
LogP2.76
Rot. Bonds8

About ethyl 3-[2,4-diacetamido-5-(3-ethoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate

ethyl 3-[2,4-diacetamido-5-(3-ethoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate (PubChem CID 2749559) has the molecular formula C20H24N2O6 and a molecular weight of 388.42 g/mol. Its IUPAC name is ethyl 3-[2,4-diacetamido-5-(3-ethoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[2,4-diacetamido-5-(3-ethoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
PubChem CID2749559
Molecular FormulaC20H24N2O6
Molecular Weight388.42 g/mol
Exact Mass388.16
IUPAC Nameethyl 3-[2,4-diacetamido-5-(3-ethoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1cc(C=CC(=O)OCC)c(NC(C)=O)cc1NC(C)=O
InChIInChI=1S/C20H24N2O6/c1-5-27-19(25)9-7-15-11-16(8-10-20(26)28-6-2)18(22-14(4)24)12-17(15)21-13(3)23/h7-12H,5-6H2,1-4H3,(H,21,23)(H,22,24)
InChIKeyDWUAQEPBWCLJHY-UHFFFAOYSA-N
XLogP2.76
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[3-amino-4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
CID 2749811
butyl (E)-3-(2-acetamido-5-chlorophenyl)prop-2-enoate
CID 102320315
butyl 3-(2-acetamido-4-methoxyphenyl)prop-2-enoate
CID 76742238
ethyl 3-[2-(dimethylcarbamoylamino)phenyl]prop-2-enoate
CID 175393232
ethyl (E)-3-(2,5-dihydroxyphenyl)prop-2-enoate
CID 6441630
ethyl (E)-3-(4-hydroxy-2-methylphenyl)prop-2-enoate
CID 86730658
ethyl 3-(4-acetyl-2-aminophenyl)prop-2-enoate
CID 169480688
ethyl (E)-3-(3,5-dihydroxyphenyl)prop-2-enoate
CID 131872620
ethyl 3-(4-chloro-2-formamidophenyl)prop-2-enoate
CID 54228260
ethyl (E)-3-(4-chloro-2-formamidophenyl)prop-2-enoate
CID 23003562
ethyl 3-(3,4-diaminophenyl)prop-2-enoate
CID 169480115
methyl 3-(3-ethoxy-3-oxoprop-1-enyl)benzoate
CID 54092134

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2,4-diacetamido-5-(3-ethoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate?
The IUPAC name of ethyl 3-[2,4-diacetamido-5-(3-ethoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate (CID 2749559) is ethyl 3-[2,4-diacetamido-5-(3-ethoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[2,4-diacetamido-5-(3-ethoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate?
The canonical SMILES for ethyl 3-[2,4-diacetamido-5-(3-ethoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate is CCOC(=O)C=Cc1cc(C=CC(=O)OCC)c(NC(C)=O)cc1NC(C)=O.
What is the InChIKey of ethyl 3-[2,4-diacetamido-5-(3-ethoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate?
The InChIKey is DWUAQEPBWCLJHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O6/c1-5-27-19(25)9-7-15-11-16(8-10-20(26)28-6-2)18(22-14(4)24)12-17(15)21-13(3)23/h7-12H,5-6H2,1-4H3,(H,21,23)(H,22,24).
What are the key properties of ethyl 3-[2,4-diacetamido-5-(3-ethoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate?
ethyl 3-[2,4-diacetamido-5-(3-ethoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate has a molecular weight of 388.42 g/mol, XLogP of 2.76, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2,4-diacetamido-5-(3-ethoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate is sourced from PubChem (CID 2749559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).