2-[6-[(1-phenyltriazol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

C19H17N3O4 — CID 127033235

IUPAC2-[6-[(1-phenyltriazol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESO=C(O)CC1COc2cc(OCc3cn(-c4ccccc4)nn3)ccc21
InChIInChI=1S/C19H17N3O4/c23-19(24)8-13-11-26-18-9-16(6-7-17(13)18)25-12-14-10-22(21-20-14)15-4-2-1-3-5-15/h1-7,9-10,13H,8,11-12H2,(H,23,24)
InChIKeyIYEGGYYEGKLCGS-UHFFFAOYSA-N
MW351.36 g/mol
LogP2.80
Rot. Bonds6

About 2-[6-[(1-phenyltriazol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

2-[6-[(1-phenyltriazol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 127033235) has the molecular formula C19H17N3O4 and a molecular weight of 351.36 g/mol. Its IUPAC name is 2-[6-[(1-phenyltriazol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[(1-phenyltriazol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
PubChem CID127033235
Molecular FormulaC19H17N3O4
Molecular Weight351.36 g/mol
Exact Mass351.12
IUPAC Name2-[6-[(1-phenyltriazol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESO=C(O)CC1COc2cc(OCc3cn(-c4ccccc4)nn3)ccc21
InChIInChI=1S/C19H17N3O4/c23-19(24)8-13-11-26-18-9-16(6-7-17(13)18)25-12-14-10-22(21-20-14)15-4-2-1-3-5-15/h1-7,9-10,13H,8,11-12H2,(H,23,24)
InChIKeyIYEGGYYEGKLCGS-UHFFFAOYSA-N
XLogP2.80
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[(1-phenyltriazol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The IUPAC name of 2-[6-[(1-phenyltriazol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 127033235) is 2-[6-[(1-phenyltriazol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.
What is the SMILES notation for 2-[6-[(1-phenyltriazol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The canonical SMILES for 2-[6-[(1-phenyltriazol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is O=C(O)CC1COc2cc(OCc3cn(-c4ccccc4)nn3)ccc21.
What is the InChIKey of 2-[6-[(1-phenyltriazol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The InChIKey is IYEGGYYEGKLCGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4/c23-19(24)8-13-11-26-18-9-16(6-7-17(13)18)25-12-14-10-22(21-20-14)15-4-2-1-3-5-15/h1-7,9-10,13H,8,11-12H2,(H,23,24).
What are the key properties of 2-[6-[(1-phenyltriazol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
2-[6-[(1-phenyltriazol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 351.36 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(1-phenyltriazol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 127033235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).