[1-oxo-1-(1-phenylethylamino)propan-2-yl] 3,4-dihydro-2H-chromene-3-carboxylate

C21H23NO4 — CID 46548126

IUPAC[1-oxo-1-(1-phenylethylamino)propan-2-yl] 3,4-dihydro-2H-chromene-3-carboxylate
SMILESCC(OC(=O)C1COc2ccccc2C1)C(=O)NC(C)c1ccccc1
InChIInChI=1S/C21H23NO4/c1-14(16-8-4-3-5-9-16)22-20(23)15(2)26-21(24)18-12-17-10-6-7-11-19(17)25-13-18/h3-11,14-15,18H,12-13H2,1-2H3,(H,22,23)
InChIKeyURZKFWDXBFYMLT-UHFFFAOYSA-N
MW353.42 g/mol
LogP3.05
Rot. Bonds5

About [1-oxo-1-(1-phenylethylamino)propan-2-yl] 3,4-dihydro-2H-chromene-3-carboxylate

[1-oxo-1-(1-phenylethylamino)propan-2-yl] 3,4-dihydro-2H-chromene-3-carboxylate (PubChem CID 46548126) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is [1-oxo-1-(1-phenylethylamino)propan-2-yl] 3,4-dihydro-2H-chromene-3-carboxylate.

Molecular Properties

Compound Name[1-oxo-1-(1-phenylethylamino)propan-2-yl] 3,4-dihydro-2H-chromene-3-carboxylate
PubChem CID46548126
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name[1-oxo-1-(1-phenylethylamino)propan-2-yl] 3,4-dihydro-2H-chromene-3-carboxylate
SMILESCC(OC(=O)C1COc2ccccc2C1)C(=O)NC(C)c1ccccc1
InChIInChI=1S/C21H23NO4/c1-14(16-8-4-3-5-9-16)22-20(23)15(2)26-21(24)18-12-17-10-6-7-11-19(17)25-13-18/h3-11,14-15,18H,12-13H2,1-2H3,(H,22,23)
InChIKeyURZKFWDXBFYMLT-UHFFFAOYSA-N
XLogP3.05
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 3,4-dihydro-2H-chromene-3-carboxylate
CID 46685571
[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3,4-dihydro-2H-chromene-3-carboxylate
CID 46638797
[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3,4-dihydro-2H-chromene-3-carboxylate
CID 55441607
[1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 3,4-dihydro-2H-chromene-3-carboxylate
CID 46639267
[(2S)-1-oxo-1-[[(2S)-2-phenylpropyl]amino]propan-2-yl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8645854
[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3,4-dihydro-2H-chromene-3-carboxylate
CID 46638839
N-(2-phenylpropyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 134044830
3-(3,4-dihydro-2H-chromene-3-carbonylamino)-2-methyl-3-phenylpropanoic acid
CID 119218779
4-(3,4-dihydro-2H-chromene-3-carbonylamino)-3-methylbutanoic acid
CID 81064741
3,4-dihydro-2H-chromene-3-carboxylic acid
CID 162072408
(2S)-2-methoxy-N-[(1R)-1-phenylethyl]propanamide
CID 10330656
(2R)-2-methoxy-N-[(1R)-1-phenylethyl]propanamide
CID 10375743

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(1-phenylethylamino)propan-2-yl] 3,4-dihydro-2H-chromene-3-carboxylate?
The IUPAC name of [1-oxo-1-(1-phenylethylamino)propan-2-yl] 3,4-dihydro-2H-chromene-3-carboxylate (CID 46548126) is [1-oxo-1-(1-phenylethylamino)propan-2-yl] 3,4-dihydro-2H-chromene-3-carboxylate.
What is the SMILES notation for [1-oxo-1-(1-phenylethylamino)propan-2-yl] 3,4-dihydro-2H-chromene-3-carboxylate?
The canonical SMILES for [1-oxo-1-(1-phenylethylamino)propan-2-yl] 3,4-dihydro-2H-chromene-3-carboxylate is CC(OC(=O)C1COc2ccccc2C1)C(=O)NC(C)c1ccccc1.
What is the InChIKey of [1-oxo-1-(1-phenylethylamino)propan-2-yl] 3,4-dihydro-2H-chromene-3-carboxylate?
The InChIKey is URZKFWDXBFYMLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4/c1-14(16-8-4-3-5-9-16)22-20(23)15(2)26-21(24)18-12-17-10-6-7-11-19(17)25-13-18/h3-11,14-15,18H,12-13H2,1-2H3,(H,22,23).
What are the key properties of [1-oxo-1-(1-phenylethylamino)propan-2-yl] 3,4-dihydro-2H-chromene-3-carboxylate?
[1-oxo-1-(1-phenylethylamino)propan-2-yl] 3,4-dihydro-2H-chromene-3-carboxylate has a molecular weight of 353.42 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(1-phenylethylamino)propan-2-yl] 3,4-dihydro-2H-chromene-3-carboxylate is sourced from PubChem (CID 46548126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).