(2-amino-2-oxoethyl) 3-(2-methoxyphenyl)-2-phenylprop-2-enoate

C18H17NO4 — CID 5025744

IUPAC(2-amino-2-oxoethyl) 3-(2-methoxyphenyl)-2-phenylprop-2-enoate
SMILESCOc1ccccc1C=C(C(=O)OCC(N)=O)c1ccccc1
InChIInChI=1S/C18H17NO4/c1-22-16-10-6-5-9-14(16)11-15(13-7-3-2-4-8-13)18(21)23-12-17(19)20/h2-11H,12H2,1H3,(H2,19,20)
InChIKeyCBSHTFGLRCTLGH-UHFFFAOYSA-N
MW311.34 g/mol
LogP2.26
Rot. Bonds6

About (2-amino-2-oxoethyl) 3-(2-methoxyphenyl)-2-phenylprop-2-enoate

(2-amino-2-oxoethyl) 3-(2-methoxyphenyl)-2-phenylprop-2-enoate (PubChem CID 5025744) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is (2-amino-2-oxoethyl) 3-(2-methoxyphenyl)-2-phenylprop-2-enoate.

Molecular Properties

Compound Name(2-amino-2-oxoethyl) 3-(2-methoxyphenyl)-2-phenylprop-2-enoate
PubChem CID5025744
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Name(2-amino-2-oxoethyl) 3-(2-methoxyphenyl)-2-phenylprop-2-enoate
SMILESCOc1ccccc1C=C(C(=O)OCC(N)=O)c1ccccc1
InChIInChI=1S/C18H17NO4/c1-22-16-10-6-5-9-14(16)11-15(13-7-3-2-4-8-13)18(21)23-12-17(19)20/h2-11H,12H2,1H3,(H2,19,20)
InChIKeyCBSHTFGLRCTLGH-UHFFFAOYSA-N
XLogP2.26
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-fluorophenyl)-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 7448214
[2-(diethylamino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 2602276
[2-(4-chlorophenyl)-2-oxoethyl] 3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 3374107
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 2602268
[2-(4-methoxyanilino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 7448232
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 5183155
[2-(2,6-difluoroanilino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 2460171
(2,6-dichlorophenyl)methyl (Z)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 2437997
[2-(2-cyanoethylamino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 9271579
[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 3958330
[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 4201936
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 7448218

Frequently Asked Questions

What is the IUPAC name of (2-amino-2-oxoethyl) 3-(2-methoxyphenyl)-2-phenylprop-2-enoate?
The IUPAC name of (2-amino-2-oxoethyl) 3-(2-methoxyphenyl)-2-phenylprop-2-enoate (CID 5025744) is (2-amino-2-oxoethyl) 3-(2-methoxyphenyl)-2-phenylprop-2-enoate.
What is the SMILES notation for (2-amino-2-oxoethyl) 3-(2-methoxyphenyl)-2-phenylprop-2-enoate?
The canonical SMILES for (2-amino-2-oxoethyl) 3-(2-methoxyphenyl)-2-phenylprop-2-enoate is COc1ccccc1C=C(C(=O)OCC(N)=O)c1ccccc1.
What is the InChIKey of (2-amino-2-oxoethyl) 3-(2-methoxyphenyl)-2-phenylprop-2-enoate?
The InChIKey is CBSHTFGLRCTLGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4/c1-22-16-10-6-5-9-14(16)11-15(13-7-3-2-4-8-13)18(21)23-12-17(19)20/h2-11H,12H2,1H3,(H2,19,20).
What are the key properties of (2-amino-2-oxoethyl) 3-(2-methoxyphenyl)-2-phenylprop-2-enoate?
(2-amino-2-oxoethyl) 3-(2-methoxyphenyl)-2-phenylprop-2-enoate has a molecular weight of 311.34 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-oxoethyl) 3-(2-methoxyphenyl)-2-phenylprop-2-enoate is sourced from PubChem (CID 5025744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).