2-benzo[d][1]benzoxepin-7-yl-2-oxoacetic acid

C16H10O4 — CID 67540525

IUPAC2-benzo[d][1]benzoxepin-7-yl-2-oxoacetic acid
SMILESO=C(O)C(=O)C1=COc2ccccc2-c2ccccc21
InChIInChI=1S/C16H10O4/c17-15(16(18)19)13-9-20-14-8-4-3-7-12(14)10-5-1-2-6-11(10)13/h1-9H,(H,18,19)
InChIKeyOVWBYXCEDUSHDN-UHFFFAOYSA-N
MW266.25 g/mol
LogP2.74
Rot. Bonds2

About 2-benzo[d][1]benzoxepin-7-yl-2-oxoacetic acid

2-benzo[d][1]benzoxepin-7-yl-2-oxoacetic acid (PubChem CID 67540525) has the molecular formula C16H10O4 and a molecular weight of 266.25 g/mol. Its IUPAC name is 2-benzo[d][1]benzoxepin-7-yl-2-oxoacetic acid.

Molecular Properties

Compound Name2-benzo[d][1]benzoxepin-7-yl-2-oxoacetic acid
PubChem CID67540525
Molecular FormulaC16H10O4
Molecular Weight266.25 g/mol
Exact Mass266.06
IUPAC Name2-benzo[d][1]benzoxepin-7-yl-2-oxoacetic acid
SMILESO=C(O)C(=O)C1=COc2ccccc2-c2ccccc21
InChIInChI=1S/C16H10O4/c17-15(16(18)19)13-9-20-14-8-4-3-7-12(14)10-5-1-2-6-11(10)13/h1-9H,(H,18,19)
InChIKeyOVWBYXCEDUSHDN-UHFFFAOYSA-N
XLogP2.74
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2H-chromen-4-yl)-2-oxoacetic acid
CID 175857697
1,2-benzodioxine-4-carboxylic acid
CID 87303775
biphenylene;2-methylprop-2-enoic acid
CID 174864090
14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene
CID 139199451
acetic acid;benzo[d][1]benzoxepin-7-one
CID 70307901
2-(2-oxalophenyl)-2-oxoacetic acid
CID 22610354
(5-methoxy-4-phenyl-1-benzoxepin-3-yl) acetate
CID 13116087
1,2-diphenylethane-1,2-dione;sulfane
CID 159672950
biphenylene;propan-2-one
CID 174440223
2-oxo-2-phenylacetic acid;yttrium
CID 20801354
1,2-diphenylethane-1,2-dione;phenanthrene-9,10-dione
CID 175371588
2-dibenzo-p-dioxin-1-yl-2-oxoacetic acid
CID 22153878

Frequently Asked Questions

What is the IUPAC name of 2-benzo[d][1]benzoxepin-7-yl-2-oxoacetic acid?
The IUPAC name of 2-benzo[d][1]benzoxepin-7-yl-2-oxoacetic acid (CID 67540525) is 2-benzo[d][1]benzoxepin-7-yl-2-oxoacetic acid.
What is the SMILES notation for 2-benzo[d][1]benzoxepin-7-yl-2-oxoacetic acid?
The canonical SMILES for 2-benzo[d][1]benzoxepin-7-yl-2-oxoacetic acid is O=C(O)C(=O)C1=COc2ccccc2-c2ccccc21.
What is the InChIKey of 2-benzo[d][1]benzoxepin-7-yl-2-oxoacetic acid?
The InChIKey is OVWBYXCEDUSHDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10O4/c17-15(16(18)19)13-9-20-14-8-4-3-7-12(14)10-5-1-2-6-11(10)13/h1-9H,(H,18,19).
What are the key properties of 2-benzo[d][1]benzoxepin-7-yl-2-oxoacetic acid?
2-benzo[d][1]benzoxepin-7-yl-2-oxoacetic acid has a molecular weight of 266.25 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzo[d][1]benzoxepin-7-yl-2-oxoacetic acid is sourced from PubChem (CID 67540525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).