7-[(2-bromophenoxy)methyl]-2-(3,4-dihydroxyphenyl)-3,5-dihydroxychromen-4-one

C22H15BrO7 — CID 174676079

IUPAC7-[(2-bromophenoxy)methyl]-2-(3,4-dihydroxyphenyl)-3,5-dihydroxychromen-4-one
SMILESO=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(COc3ccccc3Br)cc(O)c12
InChIInChI=1S/C22H15BrO7/c23-13-3-1-2-4-17(13)29-10-11-7-16(26)19-18(8-11)30-22(21(28)20(19)27)12-5-6-14(24)15(25)9-12/h1-9,24-26,28H,10H2
InChIKeyIZCSPVWWDDNOGL-UHFFFAOYSA-N
MW471.26 g/mol
LogP4.62
Rot. Bonds4

About 7-[(2-bromophenoxy)methyl]-2-(3,4-dihydroxyphenyl)-3,5-dihydroxychromen-4-one

7-[(2-bromophenoxy)methyl]-2-(3,4-dihydroxyphenyl)-3,5-dihydroxychromen-4-one (PubChem CID 174676079) has the molecular formula C22H15BrO7 and a molecular weight of 471.26 g/mol. Its IUPAC name is 7-[(2-bromophenoxy)methyl]-2-(3,4-dihydroxyphenyl)-3,5-dihydroxychromen-4-one.

Molecular Properties

Compound Name7-[(2-bromophenoxy)methyl]-2-(3,4-dihydroxyphenyl)-3,5-dihydroxychromen-4-one
PubChem CID174676079
Molecular FormulaC22H15BrO7
Molecular Weight471.26 g/mol
Exact Mass470.00
IUPAC Name7-[(2-bromophenoxy)methyl]-2-(3,4-dihydroxyphenyl)-3,5-dihydroxychromen-4-one
SMILESO=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(COc3ccccc3Br)cc(O)c12
InChIInChI=1S/C22H15BrO7/c23-13-3-1-2-4-17(13)29-10-11-7-16(26)19-18(8-11)30-22(21(28)20(19)27)12-5-6-14(24)15(25)9-12/h1-9,24-26,28H,10H2
InChIKeyIZCSPVWWDDNOGL-UHFFFAOYSA-N
XLogP4.62
TPSA120.36 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.26
LogP ≤ 54.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-[(2-nitrophenoxy)methyl]chromen-4-one
CID 174688090
actinium;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one
CID 20670067
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;neodymium
CID 175525833
cobalt;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one
CID 174557156
7-[(4-tert-butylphenyl)methoxy]-2-(3,4-dihydroxyphenyl)-3,5-dihydroxychromen-4-one
CID 142714408
sodium;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;chloride
CID 175300152
bis(2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one);manganese(2+);dihydrate
CID 53494945
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
CID 87194553
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;ethoxyethane
CID 89445279
3,5-dihydroxy-7-phenylmethoxy-2-(4-phenylmethoxyphenyl)chromen-4-one
CID 12775837
2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-bis(phenylmethoxy)chromen-4-one
CID 11443055
methyl 2-[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxochromen-7-yl]oxyacetate
CID 44592398

Frequently Asked Questions

What is the IUPAC name of 7-[(2-bromophenoxy)methyl]-2-(3,4-dihydroxyphenyl)-3,5-dihydroxychromen-4-one?
The IUPAC name of 7-[(2-bromophenoxy)methyl]-2-(3,4-dihydroxyphenyl)-3,5-dihydroxychromen-4-one (CID 174676079) is 7-[(2-bromophenoxy)methyl]-2-(3,4-dihydroxyphenyl)-3,5-dihydroxychromen-4-one.
What is the SMILES notation for 7-[(2-bromophenoxy)methyl]-2-(3,4-dihydroxyphenyl)-3,5-dihydroxychromen-4-one?
The canonical SMILES for 7-[(2-bromophenoxy)methyl]-2-(3,4-dihydroxyphenyl)-3,5-dihydroxychromen-4-one is O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(COc3ccccc3Br)cc(O)c12.
What is the InChIKey of 7-[(2-bromophenoxy)methyl]-2-(3,4-dihydroxyphenyl)-3,5-dihydroxychromen-4-one?
The InChIKey is IZCSPVWWDDNOGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrO7/c23-13-3-1-2-4-17(13)29-10-11-7-16(26)19-18(8-11)30-22(21(28)20(19)27)12-5-6-14(24)15(25)9-12/h1-9,24-26,28H,10H2.
What are the key properties of 7-[(2-bromophenoxy)methyl]-2-(3,4-dihydroxyphenyl)-3,5-dihydroxychromen-4-one?
7-[(2-bromophenoxy)methyl]-2-(3,4-dihydroxyphenyl)-3,5-dihydroxychromen-4-one has a molecular weight of 471.26 g/mol, XLogP of 4.62, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-bromophenoxy)methyl]-2-(3,4-dihydroxyphenyl)-3,5-dihydroxychromen-4-one is sourced from PubChem (CID 174676079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).