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

C23H14BrF3NO5- — CID 163123163

IUPAC3-(4-bromophenyl)-7-[[4-[hydroxy(oxido)amino]phenyl]methoxy]-2-(trifluoromethyl)chromen-4-one
SMILESO=c1c(-c2ccc(Br)cc2)c(C(F)(F)F)oc2cc(OCc3ccc(N([O-])O)cc3)ccc12
InChIInChI=1S/C23H14BrF3NO5/c24-15-5-3-14(4-6-15)20-21(29)18-10-9-17(11-19(18)33-22(20)23(25,26)27)32-12-13-1-7-16(8-2-13)28(30)31/h1-11,30H,12H2/q-1
InChIKeyVKAAIBLBPUSOEE-UHFFFAOYSA-N
MW521.27 g/mol
LogP6.51
Rot. Bonds5

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

3-(4-bromophenyl)-7-[[4-[hydroxy(oxido)amino]phenyl]methoxy]-2-(trifluoromethyl)chromen-4-one (PubChem CID 163123163) has the molecular formula C23H14BrF3NO5- and a molecular weight of 521.27 g/mol. Its IUPAC name is 3-(4-bromophenyl)-7-[[4-[hydroxy(oxido)amino]phenyl]methoxy]-2-(trifluoromethyl)chromen-4-one.

Molecular Properties

Compound Name3-(4-bromophenyl)-7-[[4-[hydroxy(oxido)amino]phenyl]methoxy]-2-(trifluoromethyl)chromen-4-one
PubChem CID163123163
Molecular FormulaC23H14BrF3NO5-
Molecular Weight521.27 g/mol
Exact Mass520.00
IUPAC Name3-(4-bromophenyl)-7-[[4-[hydroxy(oxido)amino]phenyl]methoxy]-2-(trifluoromethyl)chromen-4-one
SMILESO=c1c(-c2ccc(Br)cc2)c(C(F)(F)F)oc2cc(OCc3ccc(N([O-])O)cc3)ccc12
InChIInChI=1S/C23H14BrF3NO5/c24-15-5-3-14(4-6-15)20-21(29)18-10-9-17(11-19(18)33-22(20)23(25,26)27)32-12-13-1-7-16(8-2-13)28(30)31/h1-11,30H,12H2/q-1
InChIKeyVKAAIBLBPUSOEE-UHFFFAOYSA-N
XLogP6.51
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.27
LogP ≤ 56.51
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-methylchromen-4-one
CID 163167473
7-[(4-bromophenyl)methoxy]-3-phenyl-2-(trifluoromethyl)chromen-4-one
CID 3572340
3-(2-bromophenoxy)-7-[(4-bromophenyl)methoxy]-2-(trifluoromethyl)chromen-4-one
CID 95398752
[3-(4-bromophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-chloropropanoate
CID 110274725
[3-(4-bromophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-chlorobenzoate
CID 95398549
[3-(4-bromophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-chloro-2-phenylacetate
CID 110274424
4-[4-oxo-3-phenyl-2-(trifluoromethyl)chromen-7-yl]oxybutanoic acid
CID 20989366
3-(2-bromophenoxy)-7-[(4-ethenylphenyl)methoxy]-2-(trifluoromethyl)chromen-4-one
CID 95398780
prop-2-enyl 2-[4-oxo-3-phenyl-2-(trifluoromethyl)chromen-7-yl]oxyacetate
CID 3396308
3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methoxy]-2-methylchromen-4-one
CID 1301143
7-methoxy-3-phenyl-2-(trifluoromethyl)chromen-4-one
CID 746442
7-[[4-[hydroxy(oxido)amino]phenyl]methoxy]-3-(4-methoxyphenoxy)chromen-4-one
CID 163138200

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-7-[[4-[hydroxy(oxido)amino]phenyl]methoxy]-2-(trifluoromethyl)chromen-4-one?
The IUPAC name of 3-(4-bromophenyl)-7-[[4-[hydroxy(oxido)amino]phenyl]methoxy]-2-(trifluoromethyl)chromen-4-one (CID 163123163) is 3-(4-bromophenyl)-7-[[4-[hydroxy(oxido)amino]phenyl]methoxy]-2-(trifluoromethyl)chromen-4-one.
What is the SMILES notation for 3-(4-bromophenyl)-7-[[4-[hydroxy(oxido)amino]phenyl]methoxy]-2-(trifluoromethyl)chromen-4-one?
The canonical SMILES for 3-(4-bromophenyl)-7-[[4-[hydroxy(oxido)amino]phenyl]methoxy]-2-(trifluoromethyl)chromen-4-one is O=c1c(-c2ccc(Br)cc2)c(C(F)(F)F)oc2cc(OCc3ccc(N([O-])O)cc3)ccc12.
What is the InChIKey of 3-(4-bromophenyl)-7-[[4-[hydroxy(oxido)amino]phenyl]methoxy]-2-(trifluoromethyl)chromen-4-one?
The InChIKey is VKAAIBLBPUSOEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14BrF3NO5/c24-15-5-3-14(4-6-15)20-21(29)18-10-9-17(11-19(18)33-22(20)23(25,26)27)32-12-13-1-7-16(8-2-13)28(30)31/h1-11,30H,12H2/q-1.
What are the key properties of 3-(4-bromophenyl)-7-[[4-[hydroxy(oxido)amino]phenyl]methoxy]-2-(trifluoromethyl)chromen-4-one?
3-(4-bromophenyl)-7-[[4-[hydroxy(oxido)amino]phenyl]methoxy]-2-(trifluoromethyl)chromen-4-one has a molecular weight of 521.27 g/mol, XLogP of 6.51, 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-(trifluoromethyl)chromen-4-one is sourced from PubChem (CID 163123163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).