[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate

C24H27NO5 — CID 18268074

IUPAC[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
SMILESCCOc1ccccc1/C=C/C(=O)OCC(=O)c1ccc(NC(=O)CC(C)C)cc1
InChIInChI=1S/C24H27NO5/c1-4-29-22-8-6-5-7-19(22)11-14-24(28)30-16-21(26)18-9-12-20(13-10-18)25-23(27)15-17(2)3/h5-14,17H,4,15-16H2,1-3H3,(H,25,27)/b14-11+
InChIKeyDMEGRLUBRLTEIS-SDNWHVSQSA-N
MW409.48 g/mol
LogP4.51
Rot. Bonds10

About [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate

[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate (PubChem CID 18268074) has the molecular formula C24H27NO5 and a molecular weight of 409.48 g/mol. Its IUPAC name is [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
PubChem CID18268074
Molecular FormulaC24H27NO5
Molecular Weight409.48 g/mol
Exact Mass409.19
IUPAC Name[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
SMILESCCOc1ccccc1/C=C/C(=O)OCC(=O)c1ccc(NC(=O)CC(C)C)cc1
InChIInChI=1S/C24H27NO5/c1-4-29-22-8-6-5-7-19(22)11-14-24(28)30-16-21(26)18-9-12-20(13-10-18)25-23(27)15-17(2)3/h5-14,17H,4,15-16H2,1-3H3,(H,25,27)/b14-11+
InChIKeyDMEGRLUBRLTEIS-SDNWHVSQSA-N
XLogP4.51
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 54.51
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

[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 7953160
[2-(2-benzoylhydrazinyl)-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 7850485
N-[4-[2-(2-methoxyphenoxy)acetyl]phenyl]-3-methylbutanamide
CID 7834385
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 7850497
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 8607124
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 7850824
[2-(2-methylanilino)-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 7850813
[2-(methylcarbamoylamino)-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 7850660
[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 8560480
phenacyl (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 2541811
4-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 45426859
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (2S)-2-benzamidopropanoate
CID 7571920

Frequently Asked Questions

What is the IUPAC name of [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate?
The IUPAC name of [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate (CID 18268074) is [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate is CCOc1ccccc1/C=C/C(=O)OCC(=O)c1ccc(NC(=O)CC(C)C)cc1.
What is the InChIKey of [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate?
The InChIKey is DMEGRLUBRLTEIS-SDNWHVSQSA-N. The full InChI is InChI=1S/C24H27NO5/c1-4-29-22-8-6-5-7-19(22)11-14-24(28)30-16-21(26)18-9-12-20(13-10-18)25-23(27)15-17(2)3/h5-14,17H,4,15-16H2,1-3H3,(H,25,27)/b14-11+.
What are the key properties of [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate?
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate has a molecular weight of 409.48 g/mol, XLogP of 4.51, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 18268074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).