[2-(3-acetylanilino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate

C21H21NO6 — CID 71823289

IUPAC[2-(3-acetylanilino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(C=CC(=O)OCC(=O)Nc2cccc(C(C)=O)c2)cc1OC
InChIInChI=1S/C21H21NO6/c1-14(23)16-5-4-6-17(12-16)22-20(24)13-28-21(25)10-8-15-7-9-18(26-2)19(11-15)27-3/h4-12H,13H2,1-3H3,(H,22,24)
InChIKeyNLCBKLCVTYAKOA-UHFFFAOYSA-N
MW383.40 g/mol
LogP3.10
Rot. Bonds8

About [2-(3-acetylanilino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate

[2-(3-acetylanilino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate (PubChem CID 71823289) has the molecular formula C21H21NO6 and a molecular weight of 383.40 g/mol. Its IUPAC name is [2-(3-acetylanilino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(3-acetylanilino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate
PubChem CID71823289
Molecular FormulaC21H21NO6
Molecular Weight383.40 g/mol
Exact Mass383.14
IUPAC Name[2-(3-acetylanilino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(C=CC(=O)OCC(=O)Nc2cccc(C(C)=O)c2)cc1OC
InChIInChI=1S/C21H21NO6/c1-14(23)16-5-4-6-17(12-16)22-20(24)13-28-21(25)10-8-15-7-9-18(26-2)19(11-15)27-3/h4-12H,13H2,1-3H3,(H,22,24)
InChIKeyNLCBKLCVTYAKOA-UHFFFAOYSA-N
XLogP3.10
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-acetylanilino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 71823284
[2-(3-ethylanilino)-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7965807
[2-(3-acetylanilino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 7757671
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 3555342
[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 8887707
[2-(3-acetylanilino)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 2082816
[2-(3-acetylanilino)-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 2348255
[2-(3-chloroanilino)-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7654166
N-(3-acetylphenyl)-2-(2-methoxy-4-prop-1-enylphenoxy)acetamide
CID 4879965
[2-(3-chloroanilino)-2-oxoethyl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 7726788
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 2495762
[2-(3-acetylanilino)-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate
CID 7880924

Frequently Asked Questions

What is the IUPAC name of [2-(3-acetylanilino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of [2-(3-acetylanilino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate (CID 71823289) is [2-(3-acetylanilino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-(3-acetylanilino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-(3-acetylanilino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate is COc1ccc(C=CC(=O)OCC(=O)Nc2cccc(C(C)=O)c2)cc1OC.
What is the InChIKey of [2-(3-acetylanilino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate?
The InChIKey is NLCBKLCVTYAKOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO6/c1-14(23)16-5-4-6-17(12-16)22-20(24)13-28-21(25)10-8-15-7-9-18(26-2)19(11-15)27-3/h4-12H,13H2,1-3H3,(H,22,24).
What are the key properties of [2-(3-acetylanilino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate?
[2-(3-acetylanilino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate has a molecular weight of 383.40 g/mol, XLogP of 3.10, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-acetylanilino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 71823289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).