2-(2-phenyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)acetic acid

C17H14N2O4 — CID 94748982

IUPAC2-(2-phenyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)acetic acid
SMILESO=C(O)Cn1c(-c2ccccc2)nc2cc3c(cc21)OCCO3
InChIInChI=1S/C17H14N2O4/c20-16(21)10-19-13-9-15-14(22-6-7-23-15)8-12(13)18-17(19)11-4-2-1-3-5-11/h1-5,8-9H,6-7,10H2,(H,20,21)
InChIKeyHYKKFUIRJYZOMW-UHFFFAOYSA-N
MW310.31 g/mol
LogP2.56
Rot. Bonds3

About 2-(2-phenyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)acetic acid

2-(2-phenyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)acetic acid (PubChem CID 94748982) has the molecular formula C17H14N2O4 and a molecular weight of 310.31 g/mol. Its IUPAC name is 2-(2-phenyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)acetic acid.

Molecular Properties

Compound Name2-(2-phenyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)acetic acid
PubChem CID94748982
Molecular FormulaC17H14N2O4
Molecular Weight310.31 g/mol
Exact Mass310.10
IUPAC Name2-(2-phenyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)acetic acid
SMILESO=C(O)Cn1c(-c2ccccc2)nc2cc3c(cc21)OCCO3
InChIInChI=1S/C17H14N2O4/c20-16(21)10-19-13-9-15-14(22-6-7-23-15)8-12(13)18-17(19)11-4-2-1-3-5-11/h1-5,8-9H,6-7,10H2,(H,20,21)
InChIKeyHYKKFUIRJYZOMW-UHFFFAOYSA-N
XLogP2.56
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-phenyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)acetic acid?
The IUPAC name of 2-(2-phenyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)acetic acid (CID 94748982) is 2-(2-phenyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)acetic acid.
What is the SMILES notation for 2-(2-phenyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)acetic acid?
The canonical SMILES for 2-(2-phenyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)acetic acid is O=C(O)Cn1c(-c2ccccc2)nc2cc3c(cc21)OCCO3.
What is the InChIKey of 2-(2-phenyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)acetic acid?
The InChIKey is HYKKFUIRJYZOMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O4/c20-16(21)10-19-13-9-15-14(22-6-7-23-15)8-12(13)18-17(19)11-4-2-1-3-5-11/h1-5,8-9H,6-7,10H2,(H,20,21).
What are the key properties of 2-(2-phenyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)acetic acid?
2-(2-phenyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)acetic acid has a molecular weight of 310.31 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)acetic acid is sourced from PubChem (CID 94748982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).