[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate

C22H25NO7 — CID 46828754

IUPAC[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate
SMILESCOc1cc(CC(=O)OCC(=O)NC2CCOc3ccccc32)cc(OC)c1OC
InChIInChI=1S/C22H25NO7/c1-26-18-10-14(11-19(27-2)22(18)28-3)12-21(25)30-13-20(24)23-16-8-9-29-17-7-5-4-6-15(16)17/h4-7,10-11,16H,8-9,12-13H2,1-3H3,(H,23,24)
InChIKeyZACCURXZFBXZSF-UHFFFAOYSA-N
MW415.44 g/mol
LogP2.44
Rot. Bonds8

About [2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate

[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate (PubChem CID 46828754) has the molecular formula C22H25NO7 and a molecular weight of 415.44 g/mol. Its IUPAC name is [2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate.

Molecular Properties

Compound Name[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate
PubChem CID46828754
Molecular FormulaC22H25NO7
Molecular Weight415.44 g/mol
Exact Mass415.16
IUPAC Name[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate
SMILESCOc1cc(CC(=O)OCC(=O)NC2CCOc3ccccc32)cc(OC)c1OC
InChIInChI=1S/C22H25NO7/c1-26-18-10-14(11-19(27-2)22(18)28-3)12-21(25)30-13-20(24)23-16-8-9-29-17-7-5-4-6-15(16)17/h4-7,10-11,16H,8-9,12-13H2,1-3H3,(H,23,24)
InChIKeyZACCURXZFBXZSF-UHFFFAOYSA-N
XLogP2.44
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(cyclopropylamino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 2365804
[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 46607840
4-[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethoxy]-3-methoxybenzoic acid
CID 45397810
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 3-(3,4,5-trimethoxyphenyl)propanoate
CID 2607235
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 3-(3,4,5-trimethoxyphenyl)propanoate
CID 4789897
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 7456949
N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 7678552
2-(5-bromo-2-methoxyanilino)-N-(3,4-dihydro-2H-chromen-4-yl)acetamide
CID 86826326
[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 46670947
4-(2-amino-2-oxoethoxy)-3-chloro-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-5-methoxybenzamide
CID 26238768
[2-(naphthalen-2-ylamino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 2573563
N-(3,4-dihydro-2H-chromen-4-yl)-3-(3-methoxyphenyl)propanamide
CID 110750844

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate?
The IUPAC name of [2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate (CID 46828754) is [2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate.
What is the SMILES notation for [2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate?
The canonical SMILES for [2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate is COc1cc(CC(=O)OCC(=O)NC2CCOc3ccccc32)cc(OC)c1OC.
What is the InChIKey of [2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate?
The InChIKey is ZACCURXZFBXZSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO7/c1-26-18-10-14(11-19(27-2)22(18)28-3)12-21(25)30-13-20(24)23-16-8-9-29-17-7-5-4-6-15(16)17/h4-7,10-11,16H,8-9,12-13H2,1-3H3,(H,23,24).
What are the key properties of [2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate?
[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate has a molecular weight of 415.44 g/mol, XLogP of 2.44, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate is sourced from PubChem (CID 46828754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).