[1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 4-prop-2-enoxybenzoate

C22H23NO5 — CID 55569612

IUPAC[1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 4-prop-2-enoxybenzoate
SMILESC=CCOc1ccc(C(=O)OC(C)C(=O)NC2CCOc3ccccc32)cc1
InChIInChI=1S/C22H23NO5/c1-3-13-26-17-10-8-16(9-11-17)22(25)28-15(2)21(24)23-19-12-14-27-20-7-5-4-6-18(19)20/h3-11,15,19H,1,12-14H2,2H3,(H,23,24)
InChIKeyUPIBKBZJOCOKPJ-UHFFFAOYSA-N
MW381.43 g/mol
LogP3.44
Rot. Bonds7

About [1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 4-prop-2-enoxybenzoate

[1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 4-prop-2-enoxybenzoate (PubChem CID 55569612) has the molecular formula C22H23NO5 and a molecular weight of 381.43 g/mol. Its IUPAC name is [1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 4-prop-2-enoxybenzoate.

Molecular Properties

Compound Name[1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 4-prop-2-enoxybenzoate
PubChem CID55569612
Molecular FormulaC22H23NO5
Molecular Weight381.43 g/mol
Exact Mass381.16
IUPAC Name[1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 4-prop-2-enoxybenzoate
SMILESC=CCOc1ccc(C(=O)OC(C)C(=O)NC2CCOc3ccccc32)cc1
InChIInChI=1S/C22H23NO5/c1-3-13-26-17-10-8-16(9-11-17)22(25)28-15(2)21(24)23-19-12-14-27-20-7-5-4-6-18(19)20/h3-11,15,19H,1,12-14H2,2H3,(H,23,24)
InChIKeyUPIBKBZJOCOKPJ-UHFFFAOYSA-N
XLogP3.44
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 3,5-bis(trifluoromethyl)benzoate
CID 55526351
N-(3,4-dihydro-2H-chromen-4-yl)-2-(4-phenylphenoxy)propanamide
CID 46421464
N-[(2S)-1-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
CID 8927895
N-(3,4-dihydro-2H-chromen-4-yl)-4-(2-methylpropoxy)benzamide
CID 47006594
[1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 4-chloro-3-(dimethylsulfamoyl)benzoate
CID 55523609
[1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 4-(4-bromophenyl)-4-oxobutanoate
CID 55524308
[1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 55540332
[1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 2-naphthalen-2-ylacetate
CID 55526216
[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 4-(2-methylpropoxy)benzoate
CID 7210775
(2S)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-[[(2R)-oxan-2-yl]methoxy]propanamide
CID 98755667
[1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 5-ethyl-4-methylthiophene-2-carboxylate
CID 55523858
N-(3,4-dihydro-2H-chromen-4-yl)-2-(2,2,2-trifluoroethoxy)propanamide
CID 43077858

Frequently Asked Questions

What is the IUPAC name of [1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 4-prop-2-enoxybenzoate?
The IUPAC name of [1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 4-prop-2-enoxybenzoate (CID 55569612) is [1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 4-prop-2-enoxybenzoate.
What is the SMILES notation for [1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 4-prop-2-enoxybenzoate?
The canonical SMILES for [1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 4-prop-2-enoxybenzoate is C=CCOc1ccc(C(=O)OC(C)C(=O)NC2CCOc3ccccc32)cc1.
What is the InChIKey of [1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 4-prop-2-enoxybenzoate?
The InChIKey is UPIBKBZJOCOKPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO5/c1-3-13-26-17-10-8-16(9-11-17)22(25)28-15(2)21(24)23-19-12-14-27-20-7-5-4-6-18(19)20/h3-11,15,19H,1,12-14H2,2H3,(H,23,24).
What are the key properties of [1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 4-prop-2-enoxybenzoate?
[1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 4-prop-2-enoxybenzoate has a molecular weight of 381.43 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 4-prop-2-enoxybenzoate is sourced from PubChem (CID 55569612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).