[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate

C22H21NO4 — CID 8884613

IUPAC[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
SMILESCCOc1ccc(/C=C(\C#N)C(=O)O[C@@H](C)C(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C22H21NO4/c1-4-26-20-11-7-17(8-12-20)13-19(14-23)22(25)27-16(3)21(24)18-9-5-15(2)6-10-18/h5-13,16H,4H2,1-3H3/b19-13+/t16-/m0/s1
InChIKeyNQDUNKHGMILYFQ-HUCUOGIVSA-N
MW363.41 g/mol
LogP4.12
Rot. Bonds7

About [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate

[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate (PubChem CID 8884613) has the molecular formula C22H21NO4 and a molecular weight of 363.41 g/mol. Its IUPAC name is [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
PubChem CID8884613
Molecular FormulaC22H21NO4
Molecular Weight363.41 g/mol
Exact Mass363.15
IUPAC Name[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
SMILESCCOc1ccc(/C=C(\C#N)C(=O)O[C@@H](C)C(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C22H21NO4/c1-4-26-20-11-7-17(8-12-20)13-19(14-23)22(25)27-16(3)21(24)18-9-5-15(2)6-10-18/h5-13,16H,4H2,1-3H3/b19-13+/t16-/m0/s1
InChIKeyNQDUNKHGMILYFQ-HUCUOGIVSA-N
XLogP4.12
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 54.12
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-(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-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
[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 8884722
[(1R)-1-cyanoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 8884672
propan-2-yl (E)-2-cyano-3-[4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoate
CID 18230863
methyl 2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 3512526
[4-[(4-methylphenyl)carbamoyl]phenyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 19176357
propan-2-yl (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 15317941
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 7537668
[(2R)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 8934485
[(2R)-1-oxo-1-(propylamino)propan-2-yl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 8739617

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate?
The IUPAC name of [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate (CID 8884613) is [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate?
The canonical SMILES for [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate is CCOc1ccc(/C=C(\C#N)C(=O)O[C@@H](C)C(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate?
The InChIKey is NQDUNKHGMILYFQ-HUCUOGIVSA-N. The full InChI is InChI=1S/C22H21NO4/c1-4-26-20-11-7-17(8-12-20)13-19(14-23)22(25)27-16(3)21(24)18-9-5-15(2)6-10-18/h5-13,16H,4H2,1-3H3/b19-13+/t16-/m0/s1.
What are the key properties of [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate?
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate has a molecular weight of 363.41 g/mol, XLogP of 4.12, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 8884613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).