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

C21H22N2O5 — CID 1380445

IUPAC[4-[2-acetamido-3-(2-methylanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
SMILESCOc1cc(C=C(NC(C)=O)C(=O)Nc2ccccc2C)ccc1OC(C)=O
InChIInChI=1S/C21H22N2O5/c1-13-7-5-6-8-17(13)23-21(26)18(22-14(2)24)11-16-9-10-19(28-15(3)25)20(12-16)27-4/h5-12H,1-4H3,(H,22,24)(H,23,26)
InChIKeyIYXUAGOIGGONPZ-UHFFFAOYSA-N
MW382.42 g/mol
LogP3.04
Rot. Bonds6

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

[4-[2-acetamido-3-(2-methylanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate (PubChem CID 1380445) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is [4-[2-acetamido-3-(2-methylanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate.

Molecular Properties

Compound Name[4-[2-acetamido-3-(2-methylanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
PubChem CID1380445
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Name[4-[2-acetamido-3-(2-methylanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
SMILESCOc1cc(C=C(NC(C)=O)C(=O)Nc2ccccc2C)ccc1OC(C)=O
InChIInChI=1S/C21H22N2O5/c1-13-7-5-6-8-17(13)23-21(26)18(22-14(2)24)11-16-9-10-19(28-15(3)25)20(12-16)27-4/h5-12H,1-4H3,(H,22,24)(H,23,26)
InChIKeyIYXUAGOIGGONPZ-UHFFFAOYSA-N
XLogP3.04
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(Z)-2-acetamido-3-(2-ethoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
CID 2272784
2-acetamido-3-(3,4-dimethoxyphenyl)-N-(2-hydroxyphenyl)prop-2-enamide
CID 4925534
(E)-2-acetamido-3-(3,4-dimethoxyphenyl)-N-(2,6-dimethylphenyl)prop-2-enamide
CID 6232322
[4-[2-acetamido-3-(3-acetylanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
CID 1380442
ethyl 4-[[(Z)-2-acetamido-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 2272772
(Z)-2-acetamido-3-(3,4-dimethoxyphenyl)-N-(3,5-dimethylphenyl)prop-2-enamide
CID 23013597
[4-[2-benzamido-3-(3-methylanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
CID 1380454
(E)-2-acetamido-3-(3,4-dimethoxyphenyl)-N-(4-phenoxyphenyl)prop-2-enamide
CID 6232272
N-[(E)-1-(3,4-dimethoxyphenyl)-3-(2-methoxyanilino)-3-oxoprop-1-en-2-yl]-2,2-dimethylpropanamide
CID 18860017
[4-[(Z)-2-benzamido-3-(4-chloroanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
CID 2272792
2-acetamido-N-(3,4-dichlorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 4925504
methyl 3-(4-acetyloxy-3-methoxyphenyl)-2-phenylprop-2-enoate
CID 131854961

Frequently Asked Questions

What is the IUPAC name of [4-[2-acetamido-3-(2-methylanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate?
The IUPAC name of [4-[2-acetamido-3-(2-methylanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate (CID 1380445) is [4-[2-acetamido-3-(2-methylanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate.
What is the SMILES notation for [4-[2-acetamido-3-(2-methylanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate?
The canonical SMILES for [4-[2-acetamido-3-(2-methylanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate is COc1cc(C=C(NC(C)=O)C(=O)Nc2ccccc2C)ccc1OC(C)=O.
What is the InChIKey of [4-[2-acetamido-3-(2-methylanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate?
The InChIKey is IYXUAGOIGGONPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5/c1-13-7-5-6-8-17(13)23-21(26)18(22-14(2)24)11-16-9-10-19(28-15(3)25)20(12-16)27-4/h5-12H,1-4H3,(H,22,24)(H,23,26).
What are the key properties of [4-[2-acetamido-3-(2-methylanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate?
[4-[2-acetamido-3-(2-methylanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate has a molecular weight of 382.42 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-acetamido-3-(2-methylanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate is sourced from PubChem (CID 1380445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).