(4-oxo-2-phenylchromen-3-yl) 2-bromobenzoate

C22H13BrO4 — CID 1178206

IUPAC(4-oxo-2-phenylchromen-3-yl) 2-bromobenzoate
SMILESO=C(Oc1c(-c2ccccc2)oc2ccccc2c1=O)c1ccccc1Br
InChIInChI=1S/C22H13BrO4/c23-17-12-6-4-10-15(17)22(25)27-21-19(24)16-11-5-7-13-18(16)26-20(21)14-8-2-1-3-9-14/h1-13H
InChIKeyPOMYPNJJFQHFOB-UHFFFAOYSA-N
MW421.25 g/mol
LogP5.44
Rot. Bonds3

About (4-oxo-2-phenylchromen-3-yl) 2-bromobenzoate

(4-oxo-2-phenylchromen-3-yl) 2-bromobenzoate (PubChem CID 1178206) has the molecular formula C22H13BrO4 and a molecular weight of 421.25 g/mol. Its IUPAC name is (4-oxo-2-phenylchromen-3-yl) 2-bromobenzoate.

Molecular Properties

Compound Name(4-oxo-2-phenylchromen-3-yl) 2-bromobenzoate
PubChem CID1178206
Molecular FormulaC22H13BrO4
Molecular Weight421.25 g/mol
Exact Mass420.00
IUPAC Name(4-oxo-2-phenylchromen-3-yl) 2-bromobenzoate
SMILESO=C(Oc1c(-c2ccccc2)oc2ccccc2c1=O)c1ccccc1Br
InChIInChI=1S/C22H13BrO4/c23-17-12-6-4-10-15(17)22(25)27-21-19(24)16-11-5-7-13-18(16)26-20(21)14-8-2-1-3-9-14/h1-13H
InChIKeyPOMYPNJJFQHFOB-UHFFFAOYSA-N
XLogP5.44
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.25
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-oxo-2-phenylchromen-3-yl) 2-bromobenzoate?
The IUPAC name of (4-oxo-2-phenylchromen-3-yl) 2-bromobenzoate (CID 1178206) is (4-oxo-2-phenylchromen-3-yl) 2-bromobenzoate.
What is the SMILES notation for (4-oxo-2-phenylchromen-3-yl) 2-bromobenzoate?
The canonical SMILES for (4-oxo-2-phenylchromen-3-yl) 2-bromobenzoate is O=C(Oc1c(-c2ccccc2)oc2ccccc2c1=O)c1ccccc1Br.
What is the InChIKey of (4-oxo-2-phenylchromen-3-yl) 2-bromobenzoate?
The InChIKey is POMYPNJJFQHFOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13BrO4/c23-17-12-6-4-10-15(17)22(25)27-21-19(24)16-11-5-7-13-18(16)26-20(21)14-8-2-1-3-9-14/h1-13H.
What are the key properties of (4-oxo-2-phenylchromen-3-yl) 2-bromobenzoate?
(4-oxo-2-phenylchromen-3-yl) 2-bromobenzoate has a molecular weight of 421.25 g/mol, XLogP of 5.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-2-phenylchromen-3-yl) 2-bromobenzoate is sourced from PubChem (CID 1178206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).