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

C22H21NO5 — CID 8884636

IUPAC[(2R)-1-(4-methoxyphenyl)-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(OC)cc2)cc1
InChIInChI=1S/C22H21NO5/c1-4-27-20-9-5-16(6-10-20)13-18(14-23)22(25)28-15(2)21(24)17-7-11-19(26-3)12-8-17/h5-13,15H,4H2,1-3H3/b18-13+/t15-/m1/s1
InChIKeyTZJVTEUIXUUQOZ-COYFKBPASA-N
MW379.41 g/mol
LogP3.82
Rot. Bonds8

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

[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate (PubChem CID 8884636) has the molecular formula C22H21NO5 and a molecular weight of 379.41 g/mol. Its IUPAC name is [(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
PubChem CID8884636
Molecular FormulaC22H21NO5
Molecular Weight379.41 g/mol
Exact Mass379.14
IUPAC Name[(2R)-1-(4-methoxyphenyl)-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(OC)cc2)cc1
InChIInChI=1S/C22H21NO5/c1-4-27-20-9-5-16(6-10-20)13-18(14-23)22(25)28-15(2)21(24)17-7-11-19(26-3)12-8-17/h5-13,15H,4H2,1-3H3/b18-13+/t15-/m1/s1
InChIKeyTZJVTEUIXUUQOZ-COYFKBPASA-N
XLogP3.82
TPSA85.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 8884613
[(2R)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 8934485
[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 8884722
methyl 2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 3512526
[(1R)-1-cyanoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 8884672
[(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-methylphenyl)prop-2-enoate
CID 8880674
[(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 9018724
[(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 8880895
[2-(4-ethoxyphenyl)-2-oxoethyl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 8880390
(2E)-2-[(4-methoxyphenyl)methylidene]-4-methyl-3-oxopentanenitrile
CID 47241601
2-cyano-3-(4-ethoxyphenyl)prop-2-enoic acid
CID 3557192

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate?
The IUPAC name of [(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate (CID 8884636) is [(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate?
The canonical SMILES for [(2R)-1-(4-methoxyphenyl)-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(OC)cc2)cc1.
What is the InChIKey of [(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate?
The InChIKey is TZJVTEUIXUUQOZ-COYFKBPASA-N. The full InChI is InChI=1S/C22H21NO5/c1-4-27-20-9-5-16(6-10-20)13-18(14-23)22(25)28-15(2)21(24)17-7-11-19(26-3)12-8-17/h5-13,15H,4H2,1-3H3/b18-13+/t15-/m1/s1.
What are the key properties of [(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate?
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate has a molecular weight of 379.41 g/mol, XLogP of 3.82, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 8884636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).