ethyl 2-(6-acetamido-4-methoxy-3,4-dihydro-2H-chromen-3-yl)acetate

C16H21NO5 — CID 139805610

IUPACethyl 2-(6-acetamido-4-methoxy-3,4-dihydro-2H-chromen-3-yl)acetate
SMILESCCOC(=O)CC1COc2ccc(NC(C)=O)cc2C1OC
InChIInChI=1S/C16H21NO5/c1-4-21-15(19)7-11-9-22-14-6-5-12(17-10(2)18)8-13(14)16(11)20-3/h5-6,8,11,16H,4,7,9H2,1-3H3,(H,17,18)
InChIKeyQMPJATFNCVHYIT-UHFFFAOYSA-N
MW307.35 g/mol
LogP2.29
Rot. Bonds5

About ethyl 2-(6-acetamido-4-methoxy-3,4-dihydro-2H-chromen-3-yl)acetate

ethyl 2-(6-acetamido-4-methoxy-3,4-dihydro-2H-chromen-3-yl)acetate (PubChem CID 139805610) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is ethyl 2-(6-acetamido-4-methoxy-3,4-dihydro-2H-chromen-3-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(6-acetamido-4-methoxy-3,4-dihydro-2H-chromen-3-yl)acetate
PubChem CID139805610
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Nameethyl 2-(6-acetamido-4-methoxy-3,4-dihydro-2H-chromen-3-yl)acetate
SMILESCCOC(=O)CC1COc2ccc(NC(C)=O)cc2C1OC
InChIInChI=1S/C16H21NO5/c1-4-21-15(19)7-11-9-22-14-6-5-12(17-10(2)18)8-13(14)16(11)20-3/h5-6,8,11,16H,4,7,9H2,1-3H3,(H,17,18)
InChIKeyQMPJATFNCVHYIT-UHFFFAOYSA-N
XLogP2.29
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methylpropyl 2-(6-acetamido-4-methoxy-3,4-dihydro-2H-chromen-3-yl)acetate
CID 139805625
2-[4-methoxy-6-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-chromen-3-yl]acetic acid
CID 139805620
propan-2-yl 2-[6-[(4-cyanobenzoyl)amino]-4-ethoxy-3,4-dihydro-2H-chromen-3-yl]acetate
CID 139805598
ethyl 2-(6-acetamido-3,4-dihydro-2H-chromen-2-yl)acetate
CID 11391771
ethane;ethyl 2-(6-acetamido-3,4-dihydro-2H-chromen-2-yl)acetate;propane
CID 142101154
propyl 2-[6-[(4-cyanobenzoyl)amino]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]acetate
CID 139743792
methyl 2-(6-amino-4-hydroxy-3,4-dihydro-2H-chromen-3-yl)acetate
CID 11118071
ethyl 2-[6-(3-aminoazetidin-1-yl)-4-benzyl-3,4-dihydro-2H-chromen-3-yl]acetate
CID 149079669
butyl 2-[6-[(4-cyanobenzoyl)amino]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]acetate
CID 139743788
ethyl 6-acetamido-3,4-dihydro-2H-chromene-2-carboxylate
CID 22471902
ethyl 2-(6-hydroxy-3,4-dihydro-2H-chromen-3-yl)acetate
CID 54031380
ethyl 2-(5,6-dimethoxy-2,3-dihydro-1-benzofuran-3-yl)acetate
CID 170367856

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6-acetamido-4-methoxy-3,4-dihydro-2H-chromen-3-yl)acetate?
The IUPAC name of ethyl 2-(6-acetamido-4-methoxy-3,4-dihydro-2H-chromen-3-yl)acetate (CID 139805610) is ethyl 2-(6-acetamido-4-methoxy-3,4-dihydro-2H-chromen-3-yl)acetate.
What is the SMILES notation for ethyl 2-(6-acetamido-4-methoxy-3,4-dihydro-2H-chromen-3-yl)acetate?
The canonical SMILES for ethyl 2-(6-acetamido-4-methoxy-3,4-dihydro-2H-chromen-3-yl)acetate is CCOC(=O)CC1COc2ccc(NC(C)=O)cc2C1OC.
What is the InChIKey of ethyl 2-(6-acetamido-4-methoxy-3,4-dihydro-2H-chromen-3-yl)acetate?
The InChIKey is QMPJATFNCVHYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5/c1-4-21-15(19)7-11-9-22-14-6-5-12(17-10(2)18)8-13(14)16(11)20-3/h5-6,8,11,16H,4,7,9H2,1-3H3,(H,17,18).
What are the key properties of ethyl 2-(6-acetamido-4-methoxy-3,4-dihydro-2H-chromen-3-yl)acetate?
ethyl 2-(6-acetamido-4-methoxy-3,4-dihydro-2H-chromen-3-yl)acetate has a molecular weight of 307.35 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6-acetamido-4-methoxy-3,4-dihydro-2H-chromen-3-yl)acetate is sourced from PubChem (CID 139805610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).