3-[(3-bromo-4-methylphenyl)-(6-fluoro-4-hydroxy-2-oxochromen-3-yl)methyl]-6-fluoro-4-methylchromen-2-one

C27H17BrF2O5 — CID 143310034

IUPAC3-[(3-bromo-4-methylphenyl)-(6-fluoro-4-hydroxy-2-oxochromen-3-yl)methyl]-6-fluoro-4-methylchromen-2-one
SMILESCc1ccc(C(c2c(C)c3cc(F)ccc3oc2=O)c2c(O)c3cc(F)ccc3oc2=O)cc1Br
InChIInChI=1S/C27H17BrF2O5/c1-12-3-4-14(9-19(12)28)23(22-13(2)17-10-15(29)5-7-20(17)34-26(22)32)24-25(31)18-11-16(30)6-8-21(18)35-27(24)33/h3-11,23,31H,1-2H3
InChIKeyYUDKZGHTKPFPEX-UHFFFAOYSA-N
MW539.33 g/mol
LogP6.44
Rot. Bonds3

About 3-[(3-bromo-4-methylphenyl)-(6-fluoro-4-hydroxy-2-oxochromen-3-yl)methyl]-6-fluoro-4-methylchromen-2-one

3-[(3-bromo-4-methylphenyl)-(6-fluoro-4-hydroxy-2-oxochromen-3-yl)methyl]-6-fluoro-4-methylchromen-2-one (PubChem CID 143310034) has the molecular formula C27H17BrF2O5 and a molecular weight of 539.33 g/mol. Its IUPAC name is 3-[(3-bromo-4-methylphenyl)-(6-fluoro-4-hydroxy-2-oxochromen-3-yl)methyl]-6-fluoro-4-methylchromen-2-one.

Molecular Properties

Compound Name3-[(3-bromo-4-methylphenyl)-(6-fluoro-4-hydroxy-2-oxochromen-3-yl)methyl]-6-fluoro-4-methylchromen-2-one
PubChem CID143310034
Molecular FormulaC27H17BrF2O5
Molecular Weight539.33 g/mol
Exact Mass538.02
IUPAC Name3-[(3-bromo-4-methylphenyl)-(6-fluoro-4-hydroxy-2-oxochromen-3-yl)methyl]-6-fluoro-4-methylchromen-2-one
SMILESCc1ccc(C(c2c(C)c3cc(F)ccc3oc2=O)c2c(O)c3cc(F)ccc3oc2=O)cc1Br
InChIInChI=1S/C27H17BrF2O5/c1-12-3-4-14(9-19(12)28)23(22-13(2)17-10-15(29)5-7-20(17)34-26(22)32)24-25(31)18-11-16(30)6-8-21(18)35-27(24)33/h3-11,23,31H,1-2H3
InChIKeyYUDKZGHTKPFPEX-UHFFFAOYSA-N
XLogP6.44
TPSA80.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.33
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

6-fluoro-3-[(6-fluoro-4-hydroxy-2-oxochromen-3-yl)-(4-propan-2-yloxyphenyl)methyl]-4-hydroxychromen-2-one
CID 59746676
6-ethyl-3-[(6-ethyl-4-hydroxy-2-oxochromen-3-yl)-(4-methyl-3-propoxyphenyl)methyl]-4-methylchromen-2-one
CID 143310064
6-fluoro-3-[(6-fluoro-4-hydroxy-2-oxochromen-3-yl)-quinolin-2-ylmethyl]-4-hydroxychromen-2-one
CID 59746703
6-bromo-3-[(6-bromo-4-hydroxy-2-oxochromen-3-yl)-(3-phenoxyphenyl)methyl]-4-hydroxychromen-2-one
CID 59746743
6-fluoro-4-hydroxy-3-(2-methylpropanoyl)chromen-2-one
CID 153315855
3-[(3,4-dihydroxyphenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one
CID 54695589
3-[[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one
CID 54708507
4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-[4-[(E)-2-phenylethenyl]phenyl]methyl]chromen-2-one
CID 54685683
6-chloro-3-[(6-chloro-4-hydroxy-2-oxochromen-3-yl)-quinolin-4-ylmethyl]-4-methylchromen-2-one
CID 143309916
3-ethenyl-6-fluoro-4-methylchromen-2-one
CID 24787267
1-[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]-3-(4-fluorophenyl)thiourea
CID 118855505
7-fluoro-4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
CID 54690017

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-4-methylphenyl)-(6-fluoro-4-hydroxy-2-oxochromen-3-yl)methyl]-6-fluoro-4-methylchromen-2-one?
The IUPAC name of 3-[(3-bromo-4-methylphenyl)-(6-fluoro-4-hydroxy-2-oxochromen-3-yl)methyl]-6-fluoro-4-methylchromen-2-one (CID 143310034) is 3-[(3-bromo-4-methylphenyl)-(6-fluoro-4-hydroxy-2-oxochromen-3-yl)methyl]-6-fluoro-4-methylchromen-2-one.
What is the SMILES notation for 3-[(3-bromo-4-methylphenyl)-(6-fluoro-4-hydroxy-2-oxochromen-3-yl)methyl]-6-fluoro-4-methylchromen-2-one?
The canonical SMILES for 3-[(3-bromo-4-methylphenyl)-(6-fluoro-4-hydroxy-2-oxochromen-3-yl)methyl]-6-fluoro-4-methylchromen-2-one is Cc1ccc(C(c2c(C)c3cc(F)ccc3oc2=O)c2c(O)c3cc(F)ccc3oc2=O)cc1Br.
What is the InChIKey of 3-[(3-bromo-4-methylphenyl)-(6-fluoro-4-hydroxy-2-oxochromen-3-yl)methyl]-6-fluoro-4-methylchromen-2-one?
The InChIKey is YUDKZGHTKPFPEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17BrF2O5/c1-12-3-4-14(9-19(12)28)23(22-13(2)17-10-15(29)5-7-20(17)34-26(22)32)24-25(31)18-11-16(30)6-8-21(18)35-27(24)33/h3-11,23,31H,1-2H3.
What are the key properties of 3-[(3-bromo-4-methylphenyl)-(6-fluoro-4-hydroxy-2-oxochromen-3-yl)methyl]-6-fluoro-4-methylchromen-2-one?
3-[(3-bromo-4-methylphenyl)-(6-fluoro-4-hydroxy-2-oxochromen-3-yl)methyl]-6-fluoro-4-methylchromen-2-one has a molecular weight of 539.33 g/mol, XLogP of 6.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-4-methylphenyl)-(6-fluoro-4-hydroxy-2-oxochromen-3-yl)methyl]-6-fluoro-4-methylchromen-2-one is sourced from PubChem (CID 143310034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).