3-[(4-bromophenyl)methoxy]-5,7-dihydroxy-2-phenylchromen-4-one

C22H15BrO5 — CID 52944605

IUPAC3-[(4-bromophenyl)methoxy]-5,7-dihydroxy-2-phenylchromen-4-one
SMILESO=c1c(OCc2ccc(Br)cc2)c(-c2ccccc2)oc2cc(O)cc(O)c12
InChIInChI=1S/C22H15BrO5/c23-15-8-6-13(7-9-15)12-27-22-20(26)19-17(25)10-16(24)11-18(19)28-21(22)14-4-2-1-3-5-14/h1-11,24-25H,12H2
InChIKeyIUJNXCIARMQUPO-UHFFFAOYSA-N
MW439.26 g/mol
LogP5.21
Rot. Bonds4

About 3-[(4-bromophenyl)methoxy]-5,7-dihydroxy-2-phenylchromen-4-one

3-[(4-bromophenyl)methoxy]-5,7-dihydroxy-2-phenylchromen-4-one (PubChem CID 52944605) has the molecular formula C22H15BrO5 and a molecular weight of 439.26 g/mol. Its IUPAC name is 3-[(4-bromophenyl)methoxy]-5,7-dihydroxy-2-phenylchromen-4-one.

Molecular Properties

Compound Name3-[(4-bromophenyl)methoxy]-5,7-dihydroxy-2-phenylchromen-4-one
PubChem CID52944605
Molecular FormulaC22H15BrO5
Molecular Weight439.26 g/mol
Exact Mass438.01
IUPAC Name3-[(4-bromophenyl)methoxy]-5,7-dihydroxy-2-phenylchromen-4-one
SMILESO=c1c(OCc2ccc(Br)cc2)c(-c2ccccc2)oc2cc(O)cc(O)c12
InChIInChI=1S/C22H15BrO5/c23-15-8-6-13(7-9-15)12-27-22-20(26)19-17(25)10-16(24)11-18(19)28-21(22)14-4-2-1-3-5-14/h1-11,24-25H,12H2
InChIKeyIUJNXCIARMQUPO-UHFFFAOYSA-N
XLogP5.21
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.26
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)methoxy]-5,7-dihydroxy-2-phenylchromen-4-one?
The IUPAC name of 3-[(4-bromophenyl)methoxy]-5,7-dihydroxy-2-phenylchromen-4-one (CID 52944605) is 3-[(4-bromophenyl)methoxy]-5,7-dihydroxy-2-phenylchromen-4-one.
What is the SMILES notation for 3-[(4-bromophenyl)methoxy]-5,7-dihydroxy-2-phenylchromen-4-one?
The canonical SMILES for 3-[(4-bromophenyl)methoxy]-5,7-dihydroxy-2-phenylchromen-4-one is O=c1c(OCc2ccc(Br)cc2)c(-c2ccccc2)oc2cc(O)cc(O)c12.
What is the InChIKey of 3-[(4-bromophenyl)methoxy]-5,7-dihydroxy-2-phenylchromen-4-one?
The InChIKey is IUJNXCIARMQUPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrO5/c23-15-8-6-13(7-9-15)12-27-22-20(26)19-17(25)10-16(24)11-18(19)28-21(22)14-4-2-1-3-5-14/h1-11,24-25H,12H2.
What are the key properties of 3-[(4-bromophenyl)methoxy]-5,7-dihydroxy-2-phenylchromen-4-one?
3-[(4-bromophenyl)methoxy]-5,7-dihydroxy-2-phenylchromen-4-one has a molecular weight of 439.26 g/mol, XLogP of 5.21, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)methoxy]-5,7-dihydroxy-2-phenylchromen-4-one is sourced from PubChem (CID 52944605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).