[2-oxo-2-(4-propan-2-ylanilino)ethyl] 3-(3-methoxyphenyl)-2-phenylprop-2-enoate

C27H27NO4 — CID 4831135

IUPAC[2-oxo-2-(4-propan-2-ylanilino)ethyl] 3-(3-methoxyphenyl)-2-phenylprop-2-enoate
SMILESCOc1cccc(C=C(C(=O)OCC(=O)Nc2ccc(C(C)C)cc2)c2ccccc2)c1
InChIInChI=1S/C27H27NO4/c1-19(2)21-12-14-23(15-13-21)28-26(29)18-32-27(30)25(22-9-5-4-6-10-22)17-20-8-7-11-24(16-20)31-3/h4-17,19H,18H2,1-3H3,(H,28,29)
InChIKeyYHNJSNKJOSIMFY-UHFFFAOYSA-N
MW429.52 g/mol
LogP5.54
Rot. Bonds8

About [2-oxo-2-(4-propan-2-ylanilino)ethyl] 3-(3-methoxyphenyl)-2-phenylprop-2-enoate

[2-oxo-2-(4-propan-2-ylanilino)ethyl] 3-(3-methoxyphenyl)-2-phenylprop-2-enoate (PubChem CID 4831135) has the molecular formula C27H27NO4 and a molecular weight of 429.52 g/mol. Its IUPAC name is [2-oxo-2-(4-propan-2-ylanilino)ethyl] 3-(3-methoxyphenyl)-2-phenylprop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(4-propan-2-ylanilino)ethyl] 3-(3-methoxyphenyl)-2-phenylprop-2-enoate
PubChem CID4831135
Molecular FormulaC27H27NO4
Molecular Weight429.52 g/mol
Exact Mass429.19
IUPAC Name[2-oxo-2-(4-propan-2-ylanilino)ethyl] 3-(3-methoxyphenyl)-2-phenylprop-2-enoate
SMILESCOc1cccc(C=C(C(=O)OCC(=O)Nc2ccc(C(C)C)cc2)c2ccccc2)c1
InChIInChI=1S/C27H27NO4/c1-19(2)21-12-14-23(15-13-21)28-26(29)18-32-27(30)25(22-9-5-4-6-10-22)17-20-8-7-11-24(16-20)31-3/h4-17,19H,18H2,1-3H3,(H,28,29)
InChIKeyYHNJSNKJOSIMFY-UHFFFAOYSA-N
XLogP5.54
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.52
LogP ≤ 55.54
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-amino-2-oxoethyl) 3-(3-methoxyphenyl)-2-phenylprop-2-enoate
CID 3291781
[2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 3-(3-methoxyphenyl)-2-phenylprop-2-enoate
CID 4831398
[2-(4-methoxyanilino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 7448232
(2-oxo-2-piperidin-1-ylethyl) 3-(3-methoxyphenyl)-2-phenylprop-2-enoate
CID 71953731
(2-chlorophenyl)methyl (E)-3-(3-methoxyphenyl)-2-phenylprop-2-enoate
CID 2435461
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] (E)-3-(3-methoxyphenyl)-2-phenylprop-2-enoate
CID 7860674
N-[(Z)-1-(3-methoxyphenyl)-3-oxo-3-[3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19309441
[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (E)-3-(3-methoxyphenyl)-2-phenylprop-2-enoate
CID 2638459
[2-(1-benzofuran-2-yl)-2-oxoethyl] 3-(3-methoxyphenyl)-2-phenylprop-2-enoate
CID 4834788
[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 3-(3-methoxyphenyl)-2-phenylprop-2-enoate
CID 71953736
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 2,5-dimethoxybenzoate
CID 7586714
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 4-phenoxybenzoate
CID 7859725

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-propan-2-ylanilino)ethyl] 3-(3-methoxyphenyl)-2-phenylprop-2-enoate?
The IUPAC name of [2-oxo-2-(4-propan-2-ylanilino)ethyl] 3-(3-methoxyphenyl)-2-phenylprop-2-enoate (CID 4831135) is [2-oxo-2-(4-propan-2-ylanilino)ethyl] 3-(3-methoxyphenyl)-2-phenylprop-2-enoate.
What is the SMILES notation for [2-oxo-2-(4-propan-2-ylanilino)ethyl] 3-(3-methoxyphenyl)-2-phenylprop-2-enoate?
The canonical SMILES for [2-oxo-2-(4-propan-2-ylanilino)ethyl] 3-(3-methoxyphenyl)-2-phenylprop-2-enoate is COc1cccc(C=C(C(=O)OCC(=O)Nc2ccc(C(C)C)cc2)c2ccccc2)c1.
What is the InChIKey of [2-oxo-2-(4-propan-2-ylanilino)ethyl] 3-(3-methoxyphenyl)-2-phenylprop-2-enoate?
The InChIKey is YHNJSNKJOSIMFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO4/c1-19(2)21-12-14-23(15-13-21)28-26(29)18-32-27(30)25(22-9-5-4-6-10-22)17-20-8-7-11-24(16-20)31-3/h4-17,19H,18H2,1-3H3,(H,28,29).
What are the key properties of [2-oxo-2-(4-propan-2-ylanilino)ethyl] 3-(3-methoxyphenyl)-2-phenylprop-2-enoate?
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 3-(3-methoxyphenyl)-2-phenylprop-2-enoate has a molecular weight of 429.52 g/mol, XLogP of 5.54, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-propan-2-ylanilino)ethyl] 3-(3-methoxyphenyl)-2-phenylprop-2-enoate is sourced from PubChem (CID 4831135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).