2-(4-bromophenyl)-3-hydroxy-7-(methoxymethoxy)chromen-4-one

C17H13BrO5 — CID 163381475

IUPAC2-(4-bromophenyl)-3-hydroxy-7-(methoxymethoxy)chromen-4-one
SMILESCOCOc1ccc2c(=O)c(O)c(-c3ccc(Br)cc3)oc2c1
InChIInChI=1S/C17H13BrO5/c1-21-9-22-12-6-7-13-14(8-12)23-17(16(20)15(13)19)10-2-4-11(18)5-3-10/h2-8,20H,9H2,1H3
InChIKeyIIAISGHMCYCHAB-UHFFFAOYSA-N
MW377.19 g/mol
LogP3.91
Rot. Bonds4

About 2-(4-bromophenyl)-3-hydroxy-7-(methoxymethoxy)chromen-4-one

2-(4-bromophenyl)-3-hydroxy-7-(methoxymethoxy)chromen-4-one (PubChem CID 163381475) has the molecular formula C17H13BrO5 and a molecular weight of 377.19 g/mol. Its IUPAC name is 2-(4-bromophenyl)-3-hydroxy-7-(methoxymethoxy)chromen-4-one.

Molecular Properties

Compound Name2-(4-bromophenyl)-3-hydroxy-7-(methoxymethoxy)chromen-4-one
PubChem CID163381475
Molecular FormulaC17H13BrO5
Molecular Weight377.19 g/mol
Exact Mass375.99
IUPAC Name2-(4-bromophenyl)-3-hydroxy-7-(methoxymethoxy)chromen-4-one
SMILESCOCOc1ccc2c(=O)c(O)c(-c3ccc(Br)cc3)oc2c1
InChIInChI=1S/C17H13BrO5/c1-21-9-22-12-6-7-13-14(8-12)23-17(16(20)15(13)19)10-2-4-11(18)5-3-10/h2-8,20H,9H2,1H3
InChIKeyIIAISGHMCYCHAB-UHFFFAOYSA-N
XLogP3.91
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.19
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-dibromophenyl)-3-hydroxy-7-(3-methylbut-3-enoxy)chromen-4-one
CID 175871475
3-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-7-methoxychromen-4-one
CID 10807373
3,6-bis(2-methoxyethoxymethoxy)xanthen-9-one
CID 86228251
3,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one;methane
CID 157253645
5-hydroxy-6-iodo-3,7-bis(methoxymethoxy)-2-[4-(methoxymethoxy)phenyl]chromen-4-one
CID 166463846
2-[3-(4-bromophenyl)-2-methyl-4-oxochromen-7-yl]oxyacetamide
CID 1309838
3-hydroxy-6-iodo-7-methoxy-2-(4-methoxyphenyl)chromen-4-one
CID 171355593
3-hydroxy-2-[4-(2-methylpropoxy)phenyl]chromen-4-one
CID 91901557
2-(3-chlorophenyl)-3-hydroxy-7-(3-methylbut-3-enoxy)chromen-4-one
CID 175154216
sodium 7-(methoxymethoxy)-2-oxochromen-4-olate
CID 23717345
2-(3,4-dimethoxyphenyl)-3-hydroxy-7-(3-methylbut-1-enoxy)chromen-4-one
CID 156774994
methyl 4-(7-amino-3-hydroxy-4-oxochromen-2-yl)benzoate
CID 13375743

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-3-hydroxy-7-(methoxymethoxy)chromen-4-one?
The IUPAC name of 2-(4-bromophenyl)-3-hydroxy-7-(methoxymethoxy)chromen-4-one (CID 163381475) is 2-(4-bromophenyl)-3-hydroxy-7-(methoxymethoxy)chromen-4-one.
What is the SMILES notation for 2-(4-bromophenyl)-3-hydroxy-7-(methoxymethoxy)chromen-4-one?
The canonical SMILES for 2-(4-bromophenyl)-3-hydroxy-7-(methoxymethoxy)chromen-4-one is COCOc1ccc2c(=O)c(O)c(-c3ccc(Br)cc3)oc2c1.
What is the InChIKey of 2-(4-bromophenyl)-3-hydroxy-7-(methoxymethoxy)chromen-4-one?
The InChIKey is IIAISGHMCYCHAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrO5/c1-21-9-22-12-6-7-13-14(8-12)23-17(16(20)15(13)19)10-2-4-11(18)5-3-10/h2-8,20H,9H2,1H3.
What are the key properties of 2-(4-bromophenyl)-3-hydroxy-7-(methoxymethoxy)chromen-4-one?
2-(4-bromophenyl)-3-hydroxy-7-(methoxymethoxy)chromen-4-one has a molecular weight of 377.19 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-3-hydroxy-7-(methoxymethoxy)chromen-4-one is sourced from PubChem (CID 163381475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).