6-bromo-3-[(6-bromo-4-hydroxy-2-oxochromen-3-yl)-(3-phenoxyphenyl)methyl]-4-hydroxychromen-2-one

C31H18Br2O7 — CID 59746743

IUPAC6-bromo-3-[(6-bromo-4-hydroxy-2-oxochromen-3-yl)-(3-phenoxyphenyl)methyl]-4-hydroxychromen-2-one
SMILESO=c1oc2ccc(Br)cc2c(O)c1C(c1cccc(Oc2ccccc2)c1)c1c(O)c2cc(Br)ccc2oc1=O
InChIInChI=1S/C31H18Br2O7/c32-17-9-11-23-21(14-17)28(34)26(30(36)39-23)25(16-5-4-8-20(13-16)38-19-6-2-1-3-7-19)27-29(35)22-15-18(33)10-12-24(22)40-31(27)37/h1-15,25,34-35H
InChIKeyMPXHISQPESBVBF-UHFFFAOYSA-N
MW662.29 g/mol
LogP7.81
Rot. Bonds5

About 6-bromo-3-[(6-bromo-4-hydroxy-2-oxochromen-3-yl)-(3-phenoxyphenyl)methyl]-4-hydroxychromen-2-one

6-bromo-3-[(6-bromo-4-hydroxy-2-oxochromen-3-yl)-(3-phenoxyphenyl)methyl]-4-hydroxychromen-2-one (PubChem CID 59746743) has the molecular formula C31H18Br2O7 and a molecular weight of 662.29 g/mol. Its IUPAC name is 6-bromo-3-[(6-bromo-4-hydroxy-2-oxochromen-3-yl)-(3-phenoxyphenyl)methyl]-4-hydroxychromen-2-one.

Molecular Properties

Compound Name6-bromo-3-[(6-bromo-4-hydroxy-2-oxochromen-3-yl)-(3-phenoxyphenyl)methyl]-4-hydroxychromen-2-one
PubChem CID59746743
Molecular FormulaC31H18Br2O7
Molecular Weight662.29 g/mol
Exact Mass659.94
IUPAC Name6-bromo-3-[(6-bromo-4-hydroxy-2-oxochromen-3-yl)-(3-phenoxyphenyl)methyl]-4-hydroxychromen-2-one
SMILESO=c1oc2ccc(Br)cc2c(O)c1C(c1cccc(Oc2ccccc2)c1)c1c(O)c2cc(Br)ccc2oc1=O
InChIInChI=1S/C31H18Br2O7/c32-17-9-11-23-21(14-17)28(34)26(30(36)39-23)25(16-5-4-8-20(13-16)38-19-6-2-1-3-7-19)27-29(35)22-15-18(33)10-12-24(22)40-31(27)37/h1-15,25,34-35H
InChIKeyMPXHISQPESBVBF-UHFFFAOYSA-N
XLogP7.81
TPSA110.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.29
LogP ≤ 57.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(3-propoxyphenyl)methyl]chromen-2-one
CID 139833895
methyl 2,2-bis(6-bromo-4-hydroxy-2-oxochromen-3-yl)acetate
CID 54678013
3-[[3-[bis(4,7-dihydroxy-2-oxochromen-3-yl)methyl]phenyl]-(4,7-dihydroxy-2-oxochromen-3-yl)methyl]-4,7-dihydroxychromen-2-one
CID 54738681
3-[(3,4-dihydroxyphenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one
CID 54695589
3-[(3,5-dibromo-2-hydroxyphenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one
CID 54732573
1-[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]-3-(3-bromophenyl)thiourea
CID 118855499
6-chloro-3-[(3,5-ditert-butyl-4-hydroxyphenyl)-phenylmethyl]-4-hydroxychromen-2-one
CID 141484105
6-fluoro-3-[(6-fluoro-4-hydroxy-2-oxochromen-3-yl)-(4-propan-2-yloxyphenyl)methyl]-4-hydroxychromen-2-one
CID 59746676
3-[(3-bromo-4-methylphenyl)-(6-fluoro-4-hydroxy-2-oxochromen-3-yl)methyl]-6-fluoro-4-methylchromen-2-one
CID 143310034
2-phenoxybenzo[c]chromen-6-one
CID 164686095
3-[3-(4-bromophenyl)-3-oxo-1-phenylpropyl]-4-hydroxychromen-2-one
CID 54706753
3-[[4-(2-fluoroethoxy)phenyl]-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one
CID 134091551

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[(6-bromo-4-hydroxy-2-oxochromen-3-yl)-(3-phenoxyphenyl)methyl]-4-hydroxychromen-2-one?
The IUPAC name of 6-bromo-3-[(6-bromo-4-hydroxy-2-oxochromen-3-yl)-(3-phenoxyphenyl)methyl]-4-hydroxychromen-2-one (CID 59746743) is 6-bromo-3-[(6-bromo-4-hydroxy-2-oxochromen-3-yl)-(3-phenoxyphenyl)methyl]-4-hydroxychromen-2-one.
What is the SMILES notation for 6-bromo-3-[(6-bromo-4-hydroxy-2-oxochromen-3-yl)-(3-phenoxyphenyl)methyl]-4-hydroxychromen-2-one?
The canonical SMILES for 6-bromo-3-[(6-bromo-4-hydroxy-2-oxochromen-3-yl)-(3-phenoxyphenyl)methyl]-4-hydroxychromen-2-one is O=c1oc2ccc(Br)cc2c(O)c1C(c1cccc(Oc2ccccc2)c1)c1c(O)c2cc(Br)ccc2oc1=O.
What is the InChIKey of 6-bromo-3-[(6-bromo-4-hydroxy-2-oxochromen-3-yl)-(3-phenoxyphenyl)methyl]-4-hydroxychromen-2-one?
The InChIKey is MPXHISQPESBVBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H18Br2O7/c32-17-9-11-23-21(14-17)28(34)26(30(36)39-23)25(16-5-4-8-20(13-16)38-19-6-2-1-3-7-19)27-29(35)22-15-18(33)10-12-24(22)40-31(27)37/h1-15,25,34-35H.
What are the key properties of 6-bromo-3-[(6-bromo-4-hydroxy-2-oxochromen-3-yl)-(3-phenoxyphenyl)methyl]-4-hydroxychromen-2-one?
6-bromo-3-[(6-bromo-4-hydroxy-2-oxochromen-3-yl)-(3-phenoxyphenyl)methyl]-4-hydroxychromen-2-one has a molecular weight of 662.29 g/mol, XLogP of 7.81, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[(6-bromo-4-hydroxy-2-oxochromen-3-yl)-(3-phenoxyphenyl)methyl]-4-hydroxychromen-2-one is sourced from PubChem (CID 59746743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).