[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate

C27H25NO6 — CID 16533996

IUPAC[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
SMILESCOc1ccccc1/C=C(/C(=O)OCC(=O)NC(C)c1ccc2c(c1)OCO2)c1ccccc1
InChIInChI=1S/C27H25NO6/c1-18(20-12-13-24-25(15-20)34-17-33-24)28-26(29)16-32-27(30)22(19-8-4-3-5-9-19)14-21-10-6-7-11-23(21)31-2/h3-15,18H,16-17H2,1-2H3,(H,28,29)/b22-14+
InChIKeyURTDBLFKZMOQNI-HYARGMPZSA-N
MW459.50 g/mol
LogP4.39
Rot. Bonds8

About [2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate

[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate (PubChem CID 16533996) has the molecular formula C27H25NO6 and a molecular weight of 459.50 g/mol. Its IUPAC name is [2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate.

Molecular Properties

Compound Name[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
PubChem CID16533996
Molecular FormulaC27H25NO6
Molecular Weight459.50 g/mol
Exact Mass459.17
IUPAC Name[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
SMILESCOc1ccccc1/C=C(/C(=O)OCC(=O)NC(C)c1ccc2c(c1)OCO2)c1ccccc1
InChIInChI=1S/C27H25NO6/c1-18(20-12-13-24-25(15-20)34-17-33-24)28-26(29)16-32-27(30)22(19-8-4-3-5-9-19)14-21-10-6-7-11-23(21)31-2/h3-15,18H,16-17H2,1-2H3,(H,28,29)/b22-14+
InChIKeyURTDBLFKZMOQNI-HYARGMPZSA-N
XLogP4.39
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[[(2R)-butan-2-yl]amino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 2602268
[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 4-oxo-4-phenylbutanoate
CID 31210112
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-methoxyacetamide
CID 35079410
[2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 3,5-dimethoxybenzoate
CID 8529453
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(2-fluorophenoxy)acetamide
CID 18133884
[2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-(2-cyanophenoxy)acetate
CID 9318596
[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 16503174
[2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-phenylbenzoate
CID 7554668
[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-chlorobenzoate
CID 7775944
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2-methoxyphenoxy)acetamide
CID 45015101
[2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 3-acetamidobenzoate
CID 8821154
[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 3,5-dichlorobenzoate
CID 16523264

Frequently Asked Questions

What is the IUPAC name of [2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate?
The IUPAC name of [2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate (CID 16533996) is [2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate.
What is the SMILES notation for [2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate?
The canonical SMILES for [2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate is COc1ccccc1/C=C(/C(=O)OCC(=O)NC(C)c1ccc2c(c1)OCO2)c1ccccc1.
What is the InChIKey of [2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate?
The InChIKey is URTDBLFKZMOQNI-HYARGMPZSA-N. The full InChI is InChI=1S/C27H25NO6/c1-18(20-12-13-24-25(15-20)34-17-33-24)28-26(29)16-32-27(30)22(19-8-4-3-5-9-19)14-21-10-6-7-11-23(21)31-2/h3-15,18H,16-17H2,1-2H3,(H,28,29)/b22-14+.
What are the key properties of [2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate?
[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate has a molecular weight of 459.50 g/mol, XLogP of 4.39, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate is sourced from PubChem (CID 16533996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).