2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-formamidoacetic acid

C14H17NO5 — CID 63689683

IUPAC2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-formamidoacetic acid
SMILESCCOc1cc2c(cc1C(NC=O)C(=O)O)OC(C)C2
InChIInChI=1S/C14H17NO5/c1-3-19-12-5-9-4-8(2)20-11(9)6-10(12)13(14(17)18)15-7-16/h5-8,13H,3-4H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyMKHGNAJGVYPERY-UHFFFAOYSA-N
MW279.29 g/mol
LogP1.28
Rot. Bonds6

About 2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-formamidoacetic acid

2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-formamidoacetic acid (PubChem CID 63689683) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is 2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-formamidoacetic acid.

Molecular Properties

Compound Name2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-formamidoacetic acid
PubChem CID63689683
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Name2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-formamidoacetic acid
SMILESCCOc1cc2c(cc1C(NC=O)C(=O)O)OC(C)C2
InChIInChI=1S/C14H17NO5/c1-3-19-12-5-9-4-8(2)20-11(9)6-10(12)13(14(17)18)15-7-16/h5-8,13H,3-4H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyMKHGNAJGVYPERY-UHFFFAOYSA-N
XLogP1.28
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-(prop-2-enylamino)acetic acid
CID 62353082
2-amino-2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)acetic acid
CID 24695376
ethyl 2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-(methylamino)acetate
CID 60788248
2-(ethylamino)-2-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)acetic acid
CID 113291916
3-formamido-3-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)propanoic acid
CID 115349462
2-amino-1-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)ethanol
CID 43209051
(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-hydroxymethanesulfonic acid
CID 103574423
1-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-(propylamino)ethanol
CID 62775282
2-formamido-3-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)propanoic acid
CID 115349448
(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-carboxylate
CID 7874317
ethyl 2-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-(methylamino)acetate
CID 115349863
3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-methylprop-2-enoic acid
CID 79727133

Frequently Asked Questions

What is the IUPAC name of 2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-formamidoacetic acid?
The IUPAC name of 2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-formamidoacetic acid (CID 63689683) is 2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-formamidoacetic acid.
What is the SMILES notation for 2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-formamidoacetic acid?
The canonical SMILES for 2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-formamidoacetic acid is CCOc1cc2c(cc1C(NC=O)C(=O)O)OC(C)C2.
What is the InChIKey of 2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-formamidoacetic acid?
The InChIKey is MKHGNAJGVYPERY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5/c1-3-19-12-5-9-4-8(2)20-11(9)6-10(12)13(14(17)18)15-7-16/h5-8,13H,3-4H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-formamidoacetic acid?
2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-formamidoacetic acid has a molecular weight of 279.29 g/mol, XLogP of 1.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-formamidoacetic acid is sourced from PubChem (CID 63689683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).