(2R)-2-cyano-3-oxo-N-prop-2-enyl-3-(4-prop-2-ynoxyphenyl)propanamide

C16H14N2O3 — CID 98347651

IUPAC(2R)-2-cyano-3-oxo-N-prop-2-enyl-3-(4-prop-2-ynoxyphenyl)propanamide
SMILESC#CCOc1ccc(C(=O)[C@@H](C#N)C(=O)NCC=C)cc1
InChIInChI=1S/C16H14N2O3/c1-3-9-18-16(20)14(11-17)15(19)12-5-7-13(8-6-12)21-10-4-2/h2-3,5-8,14H,1,9-10H2,(H,18,20)/t14-/m1/s1
InChIKeySJTVTVCFMUALGE-CQSZACIVSA-N
MW282.30 g/mol
LogP1.32
Rot. Bonds7

About (2R)-2-cyano-3-oxo-N-prop-2-enyl-3-(4-prop-2-ynoxyphenyl)propanamide

(2R)-2-cyano-3-oxo-N-prop-2-enyl-3-(4-prop-2-ynoxyphenyl)propanamide (PubChem CID 98347651) has the molecular formula C16H14N2O3 and a molecular weight of 282.30 g/mol. Its IUPAC name is (2R)-2-cyano-3-oxo-N-prop-2-enyl-3-(4-prop-2-ynoxyphenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-cyano-3-oxo-N-prop-2-enyl-3-(4-prop-2-ynoxyphenyl)propanamide
PubChem CID98347651
Molecular FormulaC16H14N2O3
Molecular Weight282.30 g/mol
Exact Mass282.10
IUPAC Name(2R)-2-cyano-3-oxo-N-prop-2-enyl-3-(4-prop-2-ynoxyphenyl)propanamide
SMILESC#CCOc1ccc(C(=O)[C@@H](C#N)C(=O)NCC=C)cc1
InChIInChI=1S/C16H14N2O3/c1-3-9-18-16(20)14(11-17)15(19)12-5-7-13(8-6-12)21-10-4-2/h2-3,5-8,14H,1,9-10H2,(H,18,20)/t14-/m1/s1
InChIKeySJTVTVCFMUALGE-CQSZACIVSA-N
XLogP1.32
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-(3-chloro-4-methylphenyl)-2-cyano-3-oxo-N-prop-2-enylpropanamide
CID 98142101
(2R)-3-(3-chloro-4-methylphenyl)-2-cyano-3-oxo-N-prop-2-enylpropanamide
CID 98142100
(2R)-2-cyano-3-[4-fluoro-3-(trifluoromethyl)phenyl]-3-oxo-N-prop-2-enylpropanamide
CID 98185532
(2R)-2-cyano-3-oxo-N-prop-2-enyl-3-(3,4,5-trifluorophenyl)propanamide
CID 98361673
2-methyl-1-(4-prop-2-ynoxyphenyl)propan-1-one
CID 169034886
(2R)-2-cyano-3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-oxo-N-prop-2-enylpropanamide
CID 98472195
1-(4-prop-2-ynoxyphenyl)propan-1-one
CID 15328999
(4-hydroxyphenyl)-(4-prop-2-ynoxyphenyl)methanone
CID 46229706
2-cyano-3-oxo-3-[4-(2-phenoxyethoxy)phenyl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 57120566
(2S)-2-cyano-N-prop-2-enyl-2-pyridin-2-ylacetamide
CID 97253742
(2R)-2-cyano-N-prop-2-enyl-2-pyridin-2-ylacetamide
CID 97253741
(2S)-2-cyano-3-[(3S)-7-methoxy-3,4-dihydro-2H-chromen-3-yl]-3-oxo-N-prop-2-enylpropanamide
CID 98185529

Frequently Asked Questions

What is the IUPAC name of (2R)-2-cyano-3-oxo-N-prop-2-enyl-3-(4-prop-2-ynoxyphenyl)propanamide?
The IUPAC name of (2R)-2-cyano-3-oxo-N-prop-2-enyl-3-(4-prop-2-ynoxyphenyl)propanamide (CID 98347651) is (2R)-2-cyano-3-oxo-N-prop-2-enyl-3-(4-prop-2-ynoxyphenyl)propanamide.
What is the SMILES notation for (2R)-2-cyano-3-oxo-N-prop-2-enyl-3-(4-prop-2-ynoxyphenyl)propanamide?
The canonical SMILES for (2R)-2-cyano-3-oxo-N-prop-2-enyl-3-(4-prop-2-ynoxyphenyl)propanamide is C#CCOc1ccc(C(=O)[C@@H](C#N)C(=O)NCC=C)cc1.
What is the InChIKey of (2R)-2-cyano-3-oxo-N-prop-2-enyl-3-(4-prop-2-ynoxyphenyl)propanamide?
The InChIKey is SJTVTVCFMUALGE-CQSZACIVSA-N. The full InChI is InChI=1S/C16H14N2O3/c1-3-9-18-16(20)14(11-17)15(19)12-5-7-13(8-6-12)21-10-4-2/h2-3,5-8,14H,1,9-10H2,(H,18,20)/t14-/m1/s1.
What are the key properties of (2R)-2-cyano-3-oxo-N-prop-2-enyl-3-(4-prop-2-ynoxyphenyl)propanamide?
(2R)-2-cyano-3-oxo-N-prop-2-enyl-3-(4-prop-2-ynoxyphenyl)propanamide has a molecular weight of 282.30 g/mol, XLogP of 1.32, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-cyano-3-oxo-N-prop-2-enyl-3-(4-prop-2-ynoxyphenyl)propanamide is sourced from PubChem (CID 98347651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).