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

C22H22N2O6 — CID 1380442

IUPAC[4-[2-acetamido-3-(3-acetylanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
SMILESCOc1cc(C=C(NC(C)=O)C(=O)Nc2cccc(C(C)=O)c2)ccc1OC(C)=O
InChIInChI=1S/C22H22N2O6/c1-13(25)17-6-5-7-18(12-17)24-22(28)19(23-14(2)26)10-16-8-9-20(30-15(3)27)21(11-16)29-4/h5-12H,1-4H3,(H,23,26)(H,24,28)
InChIKeyPBFIICONJVWXBL-UHFFFAOYSA-N
MW410.43 g/mol
LogP2.94
Rot. Bonds7

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

[4-[2-acetamido-3-(3-acetylanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate (PubChem CID 1380442) has the molecular formula C22H22N2O6 and a molecular weight of 410.43 g/mol. Its IUPAC name is [4-[2-acetamido-3-(3-acetylanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate.

Molecular Properties

Compound Name[4-[2-acetamido-3-(3-acetylanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
PubChem CID1380442
Molecular FormulaC22H22N2O6
Molecular Weight410.43 g/mol
Exact Mass410.15
IUPAC Name[4-[2-acetamido-3-(3-acetylanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
SMILESCOc1cc(C=C(NC(C)=O)C(=O)Nc2cccc(C(C)=O)c2)ccc1OC(C)=O
InChIInChI=1S/C22H22N2O6/c1-13(25)17-6-5-7-18(12-17)24-22(28)19(23-14(2)26)10-16-8-9-20(30-15(3)27)21(11-16)29-4/h5-12H,1-4H3,(H,23,26)(H,24,28)
InChIKeyPBFIICONJVWXBL-UHFFFAOYSA-N
XLogP2.94
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 52.94
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

N-[3-(3-acetylanilino)-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 1118396
[4-[2-benzamido-3-(3-methylanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
CID 1380454
ethyl 4-[[(Z)-2-acetamido-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 2272772
[4-[2-acetamido-3-(2-methylanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
CID 1380445
[4-[(Z)-2-benzamido-3-(4-chloroanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
CID 2272792
(Z)-2-acetamido-3-(3,4-dimethoxyphenyl)-N-(3,5-dimethylphenyl)prop-2-enamide
CID 23013597
3-[3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoylamino]benzoic acid
CID 154343618
2-acetamido-N-(3,4-dichlorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 4925504
(E)-2-acetamido-3-(3,4-dimethoxyphenyl)-N-(2,6-dimethylphenyl)prop-2-enamide
CID 6232322
[4-[(Z)-2-acetamido-3-(2-ethoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
CID 2272784
(E)-2-acetamido-3-(3,4-dimethoxyphenyl)-N-(4-phenoxyphenyl)prop-2-enamide
CID 6232272
2-acetamido-3-(3,4-dimethoxyphenyl)-N-(2-hydroxyphenyl)prop-2-enamide
CID 4925534

Frequently Asked Questions

What is the IUPAC name of [4-[2-acetamido-3-(3-acetylanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate?
The IUPAC name of [4-[2-acetamido-3-(3-acetylanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate (CID 1380442) is [4-[2-acetamido-3-(3-acetylanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate.
What is the SMILES notation for [4-[2-acetamido-3-(3-acetylanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate?
The canonical SMILES for [4-[2-acetamido-3-(3-acetylanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate is COc1cc(C=C(NC(C)=O)C(=O)Nc2cccc(C(C)=O)c2)ccc1OC(C)=O.
What is the InChIKey of [4-[2-acetamido-3-(3-acetylanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate?
The InChIKey is PBFIICONJVWXBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O6/c1-13(25)17-6-5-7-18(12-17)24-22(28)19(23-14(2)26)10-16-8-9-20(30-15(3)27)21(11-16)29-4/h5-12H,1-4H3,(H,23,26)(H,24,28).
What are the key properties of [4-[2-acetamido-3-(3-acetylanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate?
[4-[2-acetamido-3-(3-acetylanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate has a molecular weight of 410.43 g/mol, XLogP of 2.94, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-acetamido-3-(3-acetylanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate is sourced from PubChem (CID 1380442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).