ethyl 2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoate

C21H23NO4 — CID 43877540

IUPACethyl 2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoate
SMILESCCOC(=O)C(Cc1ccccc1)NC(=O)/C=C/c1ccccc1OC
InChIInChI=1S/C21H23NO4/c1-3-26-21(24)18(15-16-9-5-4-6-10-16)22-20(23)14-13-17-11-7-8-12-19(17)25-2/h4-14,18H,3,15H2,1-2H3,(H,22,23)/b14-13+
InChIKeyYSGPMFDIJJQAMW-BUHFOSPRSA-N
MW353.42 g/mol
LogP3.00
Rot. Bonds8

About ethyl 2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoate

ethyl 2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoate (PubChem CID 43877540) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is ethyl 2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoate
PubChem CID43877540
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Nameethyl 2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoate
SMILESCCOC(=O)C(Cc1ccccc1)NC(=O)/C=C/c1ccccc1OC
InChIInChI=1S/C21H23NO4/c1-3-26-21(24)18(15-16-9-5-4-6-10-16)22-20(23)14-13-17-11-7-8-12-19(17)25-2/h4-14,18H,3,15H2,1-2H3,(H,22,23)/b14-13+
InChIKeyYSGPMFDIJJQAMW-BUHFOSPRSA-N
XLogP3.00
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[3-(2-methoxyphenyl)prop-2-enoylamino]propanoate
CID 76898175
ethyl (2S)-2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoylamino]-3-phenylpropanoate
CID 123180402
3-phenyl-2-[[(E)-3-(2-propoxyphenyl)prop-2-enoyl]amino]propanoic acid
CID 53264038
methyl (2S)-2-[[2-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]-3-phenylpropanoate
CID 9289122
3-methoxy-2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]propanoic acid
CID 81077200
2-[[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 102534632
ethyl 2-[[(E)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoyl]amino]-3-phenylpropanoate
CID 75407258
N-benzyl-3-(2-methoxyphenyl)prop-2-enamide
CID 2927846
(E)-N-[(1S)-2-hydroxy-1-phenylethyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 110001866
(E)-3-(2-methoxyphenyl)-N-[(1S)-1-(4-methylphenyl)propyl]prop-2-enamide
CID 9297337
2-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]-3-methoxypropanoic acid
CID 81084653
ethyl (2S)-2-formamido-3-phenylpropanoate
CID 10198363

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoate?
The IUPAC name of ethyl 2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoate (CID 43877540) is ethyl 2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for ethyl 2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoate?
The canonical SMILES for ethyl 2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoate is CCOC(=O)C(Cc1ccccc1)NC(=O)/C=C/c1ccccc1OC.
What is the InChIKey of ethyl 2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoate?
The InChIKey is YSGPMFDIJJQAMW-BUHFOSPRSA-N. The full InChI is InChI=1S/C21H23NO4/c1-3-26-21(24)18(15-16-9-5-4-6-10-16)22-20(23)14-13-17-11-7-8-12-19(17)25-2/h4-14,18H,3,15H2,1-2H3,(H,22,23)/b14-13+.
What are the key properties of ethyl 2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoate?
ethyl 2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoate has a molecular weight of 353.42 g/mol, XLogP of 3.00, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 43877540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).