7-[(4-bromophenyl)methoxy]-3-(2,4,5-trimethoxyphenyl)chromen-4-one

C25H21BrO6 — CID 118707044

IUPAC7-[(4-bromophenyl)methoxy]-3-(2,4,5-trimethoxyphenyl)chromen-4-one
SMILESCOc1cc(OC)c(-c2coc3cc(OCc4ccc(Br)cc4)ccc3c2=O)cc1OC
InChIInChI=1S/C25H21BrO6/c1-28-21-12-24(30-3)23(29-2)11-19(21)20-14-32-22-10-17(8-9-18(22)25(20)27)31-13-15-4-6-16(26)7-5-15/h4-12,14H,13H2,1-3H3
InChIKeyXVLYAAUBUTTXBN-UHFFFAOYSA-N
MW497.34 g/mol
LogP5.83
Rot. Bonds7

About 7-[(4-bromophenyl)methoxy]-3-(2,4,5-trimethoxyphenyl)chromen-4-one

7-[(4-bromophenyl)methoxy]-3-(2,4,5-trimethoxyphenyl)chromen-4-one (PubChem CID 118707044) has the molecular formula C25H21BrO6 and a molecular weight of 497.34 g/mol. Its IUPAC name is 7-[(4-bromophenyl)methoxy]-3-(2,4,5-trimethoxyphenyl)chromen-4-one.

Molecular Properties

Compound Name7-[(4-bromophenyl)methoxy]-3-(2,4,5-trimethoxyphenyl)chromen-4-one
PubChem CID118707044
Molecular FormulaC25H21BrO6
Molecular Weight497.34 g/mol
Exact Mass496.05
IUPAC Name7-[(4-bromophenyl)methoxy]-3-(2,4,5-trimethoxyphenyl)chromen-4-one
SMILESCOc1cc(OC)c(-c2coc3cc(OCc4ccc(Br)cc4)ccc3c2=O)cc1OC
InChIInChI=1S/C25H21BrO6/c1-28-21-12-24(30-3)23(29-2)11-19(21)20-14-32-22-10-17(8-9-18(22)25(20)27)31-13-15-4-6-16(26)7-5-15/h4-12,14H,13H2,1-3H3
InChIKeyXVLYAAUBUTTXBN-UHFFFAOYSA-N
XLogP5.83
TPSA67.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.34
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-bromophenyl)methoxy]-3-(2,4,5-trimethoxyphenyl)chromen-4-one?
The IUPAC name of 7-[(4-bromophenyl)methoxy]-3-(2,4,5-trimethoxyphenyl)chromen-4-one (CID 118707044) is 7-[(4-bromophenyl)methoxy]-3-(2,4,5-trimethoxyphenyl)chromen-4-one.
What is the SMILES notation for 7-[(4-bromophenyl)methoxy]-3-(2,4,5-trimethoxyphenyl)chromen-4-one?
The canonical SMILES for 7-[(4-bromophenyl)methoxy]-3-(2,4,5-trimethoxyphenyl)chromen-4-one is COc1cc(OC)c(-c2coc3cc(OCc4ccc(Br)cc4)ccc3c2=O)cc1OC.
What is the InChIKey of 7-[(4-bromophenyl)methoxy]-3-(2,4,5-trimethoxyphenyl)chromen-4-one?
The InChIKey is XVLYAAUBUTTXBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrO6/c1-28-21-12-24(30-3)23(29-2)11-19(21)20-14-32-22-10-17(8-9-18(22)25(20)27)31-13-15-4-6-16(26)7-5-15/h4-12,14H,13H2,1-3H3.
What are the key properties of 7-[(4-bromophenyl)methoxy]-3-(2,4,5-trimethoxyphenyl)chromen-4-one?
7-[(4-bromophenyl)methoxy]-3-(2,4,5-trimethoxyphenyl)chromen-4-one has a molecular weight of 497.34 g/mol, XLogP of 5.83, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-bromophenyl)methoxy]-3-(2,4,5-trimethoxyphenyl)chromen-4-one is sourced from PubChem (CID 118707044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).