[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate

C23H27NO6 — CID 42318191

IUPAC[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
SMILESCCOc1ccc(/C=C/C(=O)OCC(=O)NCCOc2cccc(C)c2)cc1OC
InChIInChI=1S/C23H27NO6/c1-4-28-20-10-8-18(15-21(20)27-3)9-11-23(26)30-16-22(25)24-12-13-29-19-7-5-6-17(2)14-19/h5-11,14-15H,4,12-13,16H2,1-3H3,(H,24,25)/b11-9+
InChIKeyRZCAUYKEQWDHFC-PKNBQFBNSA-N
MW413.47 g/mol
LogP3.15
Rot. Bonds11

About [2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate

[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate (PubChem CID 42318191) has the molecular formula C23H27NO6 and a molecular weight of 413.47 g/mol. Its IUPAC name is [2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
PubChem CID42318191
Molecular FormulaC23H27NO6
Molecular Weight413.47 g/mol
Exact Mass413.18
IUPAC Name[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
SMILESCCOc1ccc(/C=C/C(=O)OCC(=O)NCCOc2cccc(C)c2)cc1OC
InChIInChI=1S/C23H27NO6/c1-4-28-20-10-8-18(15-21(20)27-3)9-11-23(26)30-16-22(25)24-12-13-29-19-7-5-6-17(2)14-19/h5-11,14-15H,4,12-13,16H2,1-3H3,(H,24,25)/b11-9+
InChIKeyRZCAUYKEQWDHFC-PKNBQFBNSA-N
XLogP3.15
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 42318363
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7253446
[2-(ethoxycarbonylamino)-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7253521
N-[2-(3-bromophenoxy)ethyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 76867422
[2-(2-acetylhydrazinyl)-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7653890
[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 2-(2-ethoxyphenoxy)acetate
CID 39797454
3-(4-ethoxy-3-methoxyphenyl)-N-(2-phenoxyethyl)prop-2-enamide
CID 102603120
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7253459
[2-(2,6-dichloroanilino)-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 41121049
[2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7253487
[2-(4-methoxyanilino)-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7654147
[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 29349192

Frequently Asked Questions

What is the IUPAC name of [2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate?
The IUPAC name of [2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate (CID 42318191) is [2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate is CCOc1ccc(/C=C/C(=O)OCC(=O)NCCOc2cccc(C)c2)cc1OC.
What is the InChIKey of [2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate?
The InChIKey is RZCAUYKEQWDHFC-PKNBQFBNSA-N. The full InChI is InChI=1S/C23H27NO6/c1-4-28-20-10-8-18(15-21(20)27-3)9-11-23(26)30-16-22(25)24-12-13-29-19-7-5-6-17(2)14-19/h5-11,14-15H,4,12-13,16H2,1-3H3,(H,24,25)/b11-9+.
What are the key properties of [2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate?
[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate has a molecular weight of 413.47 g/mol, XLogP of 3.15, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 42318191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).