3-(4-bromophenyl)-7-[[4-[hydroxy(oxido)amino]phenyl]methoxy]-2-methylchromen-4-one

C23H17BrNO5- — CID 163167473

IUPAC3-(4-bromophenyl)-7-[[4-[hydroxy(oxido)amino]phenyl]methoxy]-2-methylchromen-4-one
SMILESCc1oc2cc(OCc3ccc(N([O-])O)cc3)ccc2c(=O)c1-c1ccc(Br)cc1
InChIInChI=1S/C23H17BrNO5/c1-14-22(16-4-6-17(24)7-5-16)23(26)20-11-10-19(12-21(20)30-14)29-13-15-2-8-18(9-3-15)25(27)28/h2-12,27H,13H2,1H3/q-1
InChIKeyYYTBJMLKYONMEK-UHFFFAOYSA-N
MW467.30 g/mol
LogP5.80
Rot. Bonds5

About 3-(4-bromophenyl)-7-[[4-[hydroxy(oxido)amino]phenyl]methoxy]-2-methylchromen-4-one

3-(4-bromophenyl)-7-[[4-[hydroxy(oxido)amino]phenyl]methoxy]-2-methylchromen-4-one (PubChem CID 163167473) has the molecular formula C23H17BrNO5- and a molecular weight of 467.30 g/mol. Its IUPAC name is 3-(4-bromophenyl)-7-[[4-[hydroxy(oxido)amino]phenyl]methoxy]-2-methylchromen-4-one.

Molecular Properties

Compound Name3-(4-bromophenyl)-7-[[4-[hydroxy(oxido)amino]phenyl]methoxy]-2-methylchromen-4-one
PubChem CID163167473
Molecular FormulaC23H17BrNO5-
Molecular Weight467.30 g/mol
Exact Mass466.03
IUPAC Name3-(4-bromophenyl)-7-[[4-[hydroxy(oxido)amino]phenyl]methoxy]-2-methylchromen-4-one
SMILESCc1oc2cc(OCc3ccc(N([O-])O)cc3)ccc2c(=O)c1-c1ccc(Br)cc1
InChIInChI=1S/C23H17BrNO5/c1-14-22(16-4-6-17(24)7-5-16)23(26)20-11-10-19(12-21(20)30-14)29-13-15-2-8-18(9-3-15)25(27)28/h2-12,27H,13H2,1H3/q-1
InChIKeyYYTBJMLKYONMEK-UHFFFAOYSA-N
XLogP5.80
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.30
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(4-bromophenyl)-7-[[4-[hydroxy(oxido)amino]phenyl]methoxy]-2-(trifluoromethyl)chromen-4-one
CID 163123163
3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methoxy]-2-methylchromen-4-one
CID 1301143
3-(4-bromophenyl)-7-[(2-chlorophenyl)methoxy]-2-methylchromen-4-one
CID 4627336
2-[3-(4-bromophenyl)-2-methyl-4-oxochromen-7-yl]oxyacetamide
CID 1309838
3-(4-chlorophenyl)-7-[(4-ethenylphenyl)methoxy]-2-methylchromen-4-one
CID 2007357
7-[(3,4-dichlorophenyl)methoxy]-3-(4-methoxyphenyl)-2-methylchromen-4-one
CID 2016693
7-[(3,4-dichlorophenyl)methoxy]-2-methyl-3-phenylchromen-4-one
CID 5025590
7-[(4-bromophenyl)methoxy]-3-phenyl-2-(trifluoromethyl)chromen-4-one
CID 3572340
3-(4-bromophenyl)-7-[(4-methylphenyl)methoxy]chromen-4-one
CID 2013461
2-[3-(4-fluorophenyl)-2-methyl-4-oxochromen-7-yl]oxyacetate
CID 6955021
7-[[4-[hydroxy(oxido)amino]phenyl]methoxy]-3-(4-methoxyphenoxy)chromen-4-one
CID 163138200
methyl 6-bromo-5-[[4-[hydroxy(oxido)amino]phenyl]methoxy]-2-methyl-1-benzofuran-3-carboxylate
CID 163161882

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-7-[[4-[hydroxy(oxido)amino]phenyl]methoxy]-2-methylchromen-4-one?
The IUPAC name of 3-(4-bromophenyl)-7-[[4-[hydroxy(oxido)amino]phenyl]methoxy]-2-methylchromen-4-one (CID 163167473) is 3-(4-bromophenyl)-7-[[4-[hydroxy(oxido)amino]phenyl]methoxy]-2-methylchromen-4-one.
What is the SMILES notation for 3-(4-bromophenyl)-7-[[4-[hydroxy(oxido)amino]phenyl]methoxy]-2-methylchromen-4-one?
The canonical SMILES for 3-(4-bromophenyl)-7-[[4-[hydroxy(oxido)amino]phenyl]methoxy]-2-methylchromen-4-one is Cc1oc2cc(OCc3ccc(N([O-])O)cc3)ccc2c(=O)c1-c1ccc(Br)cc1.
What is the InChIKey of 3-(4-bromophenyl)-7-[[4-[hydroxy(oxido)amino]phenyl]methoxy]-2-methylchromen-4-one?
The InChIKey is YYTBJMLKYONMEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrNO5/c1-14-22(16-4-6-17(24)7-5-16)23(26)20-11-10-19(12-21(20)30-14)29-13-15-2-8-18(9-3-15)25(27)28/h2-12,27H,13H2,1H3/q-1.
What are the key properties of 3-(4-bromophenyl)-7-[[4-[hydroxy(oxido)amino]phenyl]methoxy]-2-methylchromen-4-one?
3-(4-bromophenyl)-7-[[4-[hydroxy(oxido)amino]phenyl]methoxy]-2-methylchromen-4-one has a molecular weight of 467.30 g/mol, XLogP of 5.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-7-[[4-[hydroxy(oxido)amino]phenyl]methoxy]-2-methylchromen-4-one is sourced from PubChem (CID 163167473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).