[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

C26H25NO5 — CID 2346573

IUPAC[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)O[C@H](C(=O)Nc2cc(C)ccc2C)c2ccccc2)ccc1O
InChIInChI=1S/C26H25NO5/c1-17-9-10-18(2)21(15-17)27-26(30)25(20-7-5-4-6-8-20)32-24(29)14-12-19-11-13-22(28)23(16-19)31-3/h4-16,25,28H,1-3H3,(H,27,30)/b14-12+/t25-/m0/s1
InChIKeyHNSLATUBHUEVCV-OSVJCPFSSA-N
MW431.49 g/mol
LogP4.95
Rot. Bonds7

About [(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (PubChem CID 2346573) has the molecular formula C26H25NO5 and a molecular weight of 431.49 g/mol. Its IUPAC name is [(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
PubChem CID2346573
Molecular FormulaC26H25NO5
Molecular Weight431.49 g/mol
Exact Mass431.17
IUPAC Name[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)O[C@H](C(=O)Nc2cc(C)ccc2C)c2ccccc2)ccc1O
InChIInChI=1S/C26H25NO5/c1-17-9-10-18(2)21(15-17)27-26(30)25(20-7-5-4-6-8-20)32-24(29)14-12-19-11-13-22(28)23(16-19)31-3/h4-16,25,28H,1-3H3,(H,27,30)/b14-12+/t25-/m0/s1
InChIKeyHNSLATUBHUEVCV-OSVJCPFSSA-N
XLogP4.95
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate with MolForge

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Related Compounds

[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 6242494
[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 16527122
[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7860792
[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 9418321
[(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 7779757
[(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] (E)-but-2-enoate
CID 2507805
[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (2E,4E)-hexa-2,4-dienoate
CID 7778947
[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate
CID 2424908
[(1S)-1-phenylethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 8663438
1-phenylethyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 20980889
[1-(3-methylanilino)-1-oxopropan-2-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 71953889
1-phenylpropyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 175420091

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The IUPAC name of [(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (CID 2346573) is [(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is COc1cc(/C=C/C(=O)O[C@H](C(=O)Nc2cc(C)ccc2C)c2ccccc2)ccc1O.
What is the InChIKey of [(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The InChIKey is HNSLATUBHUEVCV-OSVJCPFSSA-N. The full InChI is InChI=1S/C26H25NO5/c1-17-9-10-18(2)21(15-17)27-26(30)25(20-7-5-4-6-8-20)32-24(29)14-12-19-11-13-22(28)23(16-19)31-3/h4-16,25,28H,1-3H3,(H,27,30)/b14-12+/t25-/m0/s1.
What are the key properties of [(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate has a molecular weight of 431.49 g/mol, XLogP of 4.95, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 2346573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).