2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)imidazol-1-yl]acetic acid

C14H14N2O4 — CID 82306789

IUPAC2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)imidazol-1-yl]acetic acid
SMILESO=C(O)Cn1cnc(-c2ccc3c(c2)OCCCO3)c1
InChIInChI=1S/C14H14N2O4/c17-14(18)8-16-7-11(15-9-16)10-2-3-12-13(6-10)20-5-1-4-19-12/h2-3,6-7,9H,1,4-5,8H2,(H,17,18)
InChIKeyWKKIJFOZSXFLDQ-UHFFFAOYSA-N
MW274.28 g/mol
LogP1.80
Rot. Bonds3

About 2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)imidazol-1-yl]acetic acid

2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)imidazol-1-yl]acetic acid (PubChem CID 82306789) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is 2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)imidazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)imidazol-1-yl]acetic acid
PubChem CID82306789
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Name2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)imidazol-1-yl]acetic acid
SMILESO=C(O)Cn1cnc(-c2ccc3c(c2)OCCCO3)c1
InChIInChI=1S/C14H14N2O4/c17-14(18)8-16-7-11(15-9-16)10-2-3-12-13(6-10)20-5-1-4-19-12/h2-3,6-7,9H,1,4-5,8H2,(H,17,18)
InChIKeyWKKIJFOZSXFLDQ-UHFFFAOYSA-N
XLogP1.80
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-propylpyrazole-5-carboxylic acid
CID 82308463
2-[4-(2-oxo-1,3-dihydroindol-5-yl)imidazol-1-yl]acetic acid
CID 82299815
2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)phenoxy]acetic acid
CID 167810610
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazole-2-carboxylic acid
CID 79566785
azepan-1-yl-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methanone
CID 35810279
3-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]prop-2-enoic acid
CID 4961903
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazole
CID 82129027
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazole-5-carboxylic acid
CID 94700016
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazole-5-carboxylic acid
CID 82295006
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-pyrrole-2-carboxylic acid
CID 79325530
2-[[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 53097410
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrazole-4-carboxylic acid
CID 82124091

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)imidazol-1-yl]acetic acid?
The IUPAC name of 2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)imidazol-1-yl]acetic acid (CID 82306789) is 2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)imidazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)imidazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)imidazol-1-yl]acetic acid is O=C(O)Cn1cnc(-c2ccc3c(c2)OCCCO3)c1.
What is the InChIKey of 2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)imidazol-1-yl]acetic acid?
The InChIKey is WKKIJFOZSXFLDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4/c17-14(18)8-16-7-11(15-9-16)10-2-3-12-13(6-10)20-5-1-4-19-12/h2-3,6-7,9H,1,4-5,8H2,(H,17,18).
What are the key properties of 2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)imidazol-1-yl]acetic acid?
2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)imidazol-1-yl]acetic acid has a molecular weight of 274.28 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)imidazol-1-yl]acetic acid is sourced from PubChem (CID 82306789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).