(2-oxochromen-7-yl) benzoate

C16H10O4 — CID 703304

IUPAC(2-oxochromen-7-yl) benzoate
SMILESO=C(Oc1ccc2ccc(=O)oc2c1)c1ccccc1
InChIInChI=1S/C16H10O4/c17-15-9-7-11-6-8-13(10-14(11)20-15)19-16(18)12-4-2-1-3-5-12/h1-10H
InChIKeyDKDPSSSGXHEHAK-UHFFFAOYSA-N
MW266.25 g/mol
LogP3.01
Rot. Bonds2

About (2-oxochromen-7-yl) benzoate

(2-oxochromen-7-yl) benzoate (PubChem CID 703304) has the molecular formula C16H10O4 and a molecular weight of 266.25 g/mol. Its IUPAC name is (2-oxochromen-7-yl) benzoate.

Molecular Properties

Compound Name(2-oxochromen-7-yl) benzoate
PubChem CID703304
Molecular FormulaC16H10O4
Molecular Weight266.25 g/mol
Exact Mass266.06
IUPAC Name(2-oxochromen-7-yl) benzoate
SMILESO=C(Oc1ccc2ccc(=O)oc2c1)c1ccccc1
InChIInChI=1S/C16H10O4/c17-15-9-7-11-6-8-13(10-14(11)20-15)19-16(18)12-4-2-1-3-5-12/h1-10H
InChIKeyDKDPSSSGXHEHAK-UHFFFAOYSA-N
XLogP3.01
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-oxochromen-7-yl) benzoate?
The IUPAC name of (2-oxochromen-7-yl) benzoate (CID 703304) is (2-oxochromen-7-yl) benzoate.
What is the SMILES notation for (2-oxochromen-7-yl) benzoate?
The canonical SMILES for (2-oxochromen-7-yl) benzoate is O=C(Oc1ccc2ccc(=O)oc2c1)c1ccccc1.
What is the InChIKey of (2-oxochromen-7-yl) benzoate?
The InChIKey is DKDPSSSGXHEHAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10O4/c17-15-9-7-11-6-8-13(10-14(11)20-15)19-16(18)12-4-2-1-3-5-12/h1-10H.
What are the key properties of (2-oxochromen-7-yl) benzoate?
(2-oxochromen-7-yl) benzoate has a molecular weight of 266.25 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxochromen-7-yl) benzoate is sourced from PubChem (CID 703304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).