[4-[(Z)-2-acetamido-3-(2-ethoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate

C22H24N2O6 — CID 2272784

IUPAC[4-[(Z)-2-acetamido-3-(2-ethoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
SMILESCCOc1ccccc1NC(=O)/C(=C/c1ccc(OC(C)=O)c(OC)c1)NC(C)=O
InChIInChI=1S/C22H24N2O6/c1-5-29-19-9-7-6-8-17(19)24-22(27)18(23-14(2)25)12-16-10-11-20(30-15(3)26)21(13-16)28-4/h6-13H,5H2,1-4H3,(H,23,25)(H,24,27)/b18-12-
InChIKeyFOEFJQPQTZPARS-PDGQHHTCSA-N
MW412.44 g/mol
LogP3.13
Rot. Bonds8

About [4-[(Z)-2-acetamido-3-(2-ethoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate

[4-[(Z)-2-acetamido-3-(2-ethoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate (PubChem CID 2272784) has the molecular formula C22H24N2O6 and a molecular weight of 412.44 g/mol. Its IUPAC name is [4-[(Z)-2-acetamido-3-(2-ethoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate.

Molecular Properties

Compound Name[4-[(Z)-2-acetamido-3-(2-ethoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
PubChem CID2272784
Molecular FormulaC22H24N2O6
Molecular Weight412.44 g/mol
Exact Mass412.16
IUPAC Name[4-[(Z)-2-acetamido-3-(2-ethoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
SMILESCCOc1ccccc1NC(=O)/C(=C/c1ccc(OC(C)=O)c(OC)c1)NC(C)=O
InChIInChI=1S/C22H24N2O6/c1-5-29-19-9-7-6-8-17(19)24-22(27)18(23-14(2)25)12-16-10-11-20(30-15(3)26)21(13-16)28-4/h6-13H,5H2,1-4H3,(H,23,25)(H,24,27)/b18-12-
InChIKeyFOEFJQPQTZPARS-PDGQHHTCSA-N
XLogP3.13
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-acetamido-3-(2-methylanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
CID 1380445
2-acetamido-3-(3,4-dimethoxyphenyl)-N-(2-hydroxyphenyl)prop-2-enamide
CID 4925534
2-acetamido-N-(2-ethoxyphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 4926261
ethyl 4-[[(Z)-2-acetamido-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 2272772
[4-[2-acetamido-3-(3-acetylanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
CID 1380442
N-[(E)-1-(3,4-dimethoxyphenyl)-3-(2-methoxyanilino)-3-oxoprop-1-en-2-yl]-2,2-dimethylpropanamide
CID 18860017
(Z)-2-acetamido-3-phenyl-N-(2-phenylmethoxyphenyl)prop-2-enamide
CID 17093528
3-(3,4-diethoxyphenyl)-N-(2-methoxyphenyl)prop-2-enamide
CID 732806
(E)-2-acetamido-3-(3,4-dimethoxyphenyl)-N-(2,6-dimethylphenyl)prop-2-enamide
CID 6232322
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7253540
(E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)-N-(2-phenoxyphenyl)prop-2-enamide
CID 2097168
(E)-2-acetamido-3-(3,4-dimethoxyphenyl)-N-(4-phenoxyphenyl)prop-2-enamide
CID 6232272

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-2-acetamido-3-(2-ethoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate?
The IUPAC name of [4-[(Z)-2-acetamido-3-(2-ethoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate (CID 2272784) is [4-[(Z)-2-acetamido-3-(2-ethoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate.
What is the SMILES notation for [4-[(Z)-2-acetamido-3-(2-ethoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate?
The canonical SMILES for [4-[(Z)-2-acetamido-3-(2-ethoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate is CCOc1ccccc1NC(=O)/C(=C/c1ccc(OC(C)=O)c(OC)c1)NC(C)=O.
What is the InChIKey of [4-[(Z)-2-acetamido-3-(2-ethoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate?
The InChIKey is FOEFJQPQTZPARS-PDGQHHTCSA-N. The full InChI is InChI=1S/C22H24N2O6/c1-5-29-19-9-7-6-8-17(19)24-22(27)18(23-14(2)25)12-16-10-11-20(30-15(3)26)21(13-16)28-4/h6-13H,5H2,1-4H3,(H,23,25)(H,24,27)/b18-12-.
What are the key properties of [4-[(Z)-2-acetamido-3-(2-ethoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate?
[4-[(Z)-2-acetamido-3-(2-ethoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate has a molecular weight of 412.44 g/mol, XLogP of 3.13, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-2-acetamido-3-(2-ethoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate is sourced from PubChem (CID 2272784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).