[1-(2-ethoxyanilino)-1-oxopropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate

C21H23NO5 — CID 6105321

IUPAC[1-(2-ethoxyanilino)-1-oxopropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate
SMILESCCOc1ccccc1NC(=O)C(C)OC(=O)/C=C/c1ccc(OC)cc1
InChIInChI=1S/C21H23NO5/c1-4-26-19-8-6-5-7-18(19)22-21(24)15(2)27-20(23)14-11-16-9-12-17(25-3)13-10-16/h5-15H,4H2,1-3H3,(H,22,24)/b14-11+
InChIKeyXLNFYOSIGNMESQ-SDNWHVSQSA-N
MW369.42 g/mol
LogP3.68
Rot. Bonds8

About [1-(2-ethoxyanilino)-1-oxopropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate

[1-(2-ethoxyanilino)-1-oxopropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 6105321) has the molecular formula C21H23NO5 and a molecular weight of 369.42 g/mol. Its IUPAC name is [1-(2-ethoxyanilino)-1-oxopropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[1-(2-ethoxyanilino)-1-oxopropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate
PubChem CID6105321
Molecular FormulaC21H23NO5
Molecular Weight369.42 g/mol
Exact Mass369.16
IUPAC Name[1-(2-ethoxyanilino)-1-oxopropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate
SMILESCCOc1ccccc1NC(=O)C(C)OC(=O)/C=C/c1ccc(OC)cc1
InChIInChI=1S/C21H23NO5/c1-4-26-19-8-6-5-7-18(19)22-21(24)15(2)27-20(23)14-11-16-9-12-17(25-3)13-10-16/h5-15H,4H2,1-3H3,(H,22,24)/b14-11+
InChIKeyXLNFYOSIGNMESQ-SDNWHVSQSA-N
XLogP3.68
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 3-phenylprop-2-enoate
CID 5116580
[1-(2-ethoxyanilino)-1-oxopropan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 6111697
methyl 4-[(E)-3-[(2R)-1-(2-ethoxyanilino)-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]benzoate
CID 8637365
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7253540
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
CID 8517641
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
CID 7486167
[(2S)-1-(2-ethoxyanilino)-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 8955945
[1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-phenylprop-2-enoate
CID 3600561
[1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate
CID 55994306
[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7860940
(1-anilino-1-oxopropan-2-yl) (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 78763934
[1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enoate
CID 4252952

Frequently Asked Questions

What is the IUPAC name of [1-(2-ethoxyanilino)-1-oxopropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The IUPAC name of [1-(2-ethoxyanilino)-1-oxopropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate (CID 6105321) is [1-(2-ethoxyanilino)-1-oxopropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [1-(2-ethoxyanilino)-1-oxopropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [1-(2-ethoxyanilino)-1-oxopropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate is CCOc1ccccc1NC(=O)C(C)OC(=O)/C=C/c1ccc(OC)cc1.
What is the InChIKey of [1-(2-ethoxyanilino)-1-oxopropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The InChIKey is XLNFYOSIGNMESQ-SDNWHVSQSA-N. The full InChI is InChI=1S/C21H23NO5/c1-4-26-19-8-6-5-7-18(19)22-21(24)15(2)27-20(23)14-11-16-9-12-17(25-3)13-10-16/h5-15H,4H2,1-3H3,(H,22,24)/b14-11+.
What are the key properties of [1-(2-ethoxyanilino)-1-oxopropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
[1-(2-ethoxyanilino)-1-oxopropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 369.42 g/mol, XLogP of 3.68, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-ethoxyanilino)-1-oxopropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 6105321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).