[(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate

C22H21NO4 — CID 9018724

IUPAC[(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C(\C#N)C(=O)O[C@H](C)C(=O)c2cc(C)ccc2C)cc1
InChIInChI=1S/C22H21NO4/c1-14-5-6-15(2)20(11-14)21(24)16(3)27-22(25)18(13-23)12-17-7-9-19(26-4)10-8-17/h5-12,16H,1-4H3/b18-12+/t16-/m1/s1
InChIKeyRPPYCCBXLCLCGR-YAJBTMAUSA-N
MW363.41 g/mol
LogP4.03
Rot. Bonds6

About [(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate

[(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 9018724) has the molecular formula C22H21NO4 and a molecular weight of 363.41 g/mol. Its IUPAC name is [(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
PubChem CID9018724
Molecular FormulaC22H21NO4
Molecular Weight363.41 g/mol
Exact Mass363.15
IUPAC Name[(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C(\C#N)C(=O)O[C@H](C)C(=O)c2cc(C)ccc2C)cc1
InChIInChI=1S/C22H21NO4/c1-14-5-6-15(2)20(11-14)21(24)16(3)27-22(25)18(13-23)12-17-7-9-19(26-4)10-8-17/h5-12,16H,1-4H3/b18-12+/t16-/m1/s1
InChIKeyRPPYCCBXLCLCGR-YAJBTMAUSA-N
XLogP4.03
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7861185
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 8884636
[(2R)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 8934485
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 8884613
(2E)-2-[(4-methoxyphenyl)methylidene]-4-methyl-3-oxopentanenitrile
CID 47241601
propan-2-yl (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 15317941
[(2R)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 8880674
[(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 8880895
[(1S)-1-phenylethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 9018785
2-cyano-N-(2,4-dimethylphenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 3701687
benzhydryl (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 7506296
[(2S)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 3-methoxybenzoate
CID 7986022

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate?
The IUPAC name of [(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate (CID 9018724) is [(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate is COc1ccc(/C=C(\C#N)C(=O)O[C@H](C)C(=O)c2cc(C)ccc2C)cc1.
What is the InChIKey of [(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate?
The InChIKey is RPPYCCBXLCLCGR-YAJBTMAUSA-N. The full InChI is InChI=1S/C22H21NO4/c1-14-5-6-15(2)20(11-14)21(24)16(3)27-22(25)18(13-23)12-17-7-9-19(26-4)10-8-17/h5-12,16H,1-4H3/b18-12+/t16-/m1/s1.
What are the key properties of [(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate?
[(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 363.41 g/mol, XLogP of 4.03, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 9018724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).