[(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate

C22H23NO6 — CID 8665707

IUPAC[(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)O[C@H](C)C(=O)Nc2ccccc2C(C)=O)cc(OC)c1
InChIInChI=1S/C22H23NO6/c1-14(24)19-7-5-6-8-20(19)23-22(26)15(2)29-21(25)10-9-16-11-17(27-3)13-18(12-16)28-4/h5-13,15H,1-4H3,(H,23,26)/b10-9+/t15-/m1/s1
InChIKeyBJCHSDMWVVLTOH-BOLDSZDNSA-N
MW397.43 g/mol
LogP3.49
Rot. Bonds8

About [(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate

[(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate (PubChem CID 8665707) has the molecular formula C22H23NO6 and a molecular weight of 397.43 g/mol. Its IUPAC name is [(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
PubChem CID8665707
Molecular FormulaC22H23NO6
Molecular Weight397.43 g/mol
Exact Mass397.15
IUPAC Name[(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)O[C@H](C)C(=O)Nc2ccccc2C(C)=O)cc(OC)c1
InChIInChI=1S/C22H23NO6/c1-14(24)19-7-5-6-8-20(19)23-22(26)15(2)29-21(25)10-9-16-11-17(27-3)13-18(12-16)28-4/h5-13,15H,1-4H3,(H,23,26)/b10-9+/t15-/m1/s1
InChIKeyBJCHSDMWVVLTOH-BOLDSZDNSA-N
XLogP3.49
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.49
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

[1-(2-acetylanilino)-1-oxopropan-2-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 46629784
[(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8665661
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
CID 8517641
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8665239
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 7794076
[(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8665644
[(2R)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8665701
[1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-phenylprop-2-enoate
CID 3600561
[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7860940
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8665263
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 8605242
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 7786039

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of [(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate (CID 8665707) is [(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate is COc1cc(/C=C/C(=O)O[C@H](C)C(=O)Nc2ccccc2C(C)=O)cc(OC)c1.
What is the InChIKey of [(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate?
The InChIKey is BJCHSDMWVVLTOH-BOLDSZDNSA-N. The full InChI is InChI=1S/C22H23NO6/c1-14(24)19-7-5-6-8-20(19)23-22(26)15(2)29-21(25)10-9-16-11-17(27-3)13-18(12-16)28-4/h5-13,15H,1-4H3,(H,23,26)/b10-9+/t15-/m1/s1.
What are the key properties of [(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate?
[(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate has a molecular weight of 397.43 g/mol, XLogP of 3.49, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 8665707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).