7-[2-(4-bromophenyl)-2-oxoethoxy]-8-methyl-4-phenylchromen-2-one

C24H17BrO4 — CID 4914745

IUPAC7-[2-(4-bromophenyl)-2-oxoethoxy]-8-methyl-4-phenylchromen-2-one
SMILESCc1c(OCC(=O)c2ccc(Br)cc2)ccc2c(-c3ccccc3)cc(=O)oc12
InChIInChI=1S/C24H17BrO4/c1-15-22(28-14-21(26)17-7-9-18(25)10-8-17)12-11-19-20(13-23(27)29-24(15)19)16-5-3-2-4-6-16/h2-13H,14H2,1H3
InChIKeyWWSKRYJXXDLWAL-UHFFFAOYSA-N
MW449.30 g/mol
LogP5.79
Rot. Bonds5

About 7-[2-(4-bromophenyl)-2-oxoethoxy]-8-methyl-4-phenylchromen-2-one

7-[2-(4-bromophenyl)-2-oxoethoxy]-8-methyl-4-phenylchromen-2-one (PubChem CID 4914745) has the molecular formula C24H17BrO4 and a molecular weight of 449.30 g/mol. Its IUPAC name is 7-[2-(4-bromophenyl)-2-oxoethoxy]-8-methyl-4-phenylchromen-2-one.

Molecular Properties

Compound Name7-[2-(4-bromophenyl)-2-oxoethoxy]-8-methyl-4-phenylchromen-2-one
PubChem CID4914745
Molecular FormulaC24H17BrO4
Molecular Weight449.30 g/mol
Exact Mass448.03
IUPAC Name7-[2-(4-bromophenyl)-2-oxoethoxy]-8-methyl-4-phenylchromen-2-one
SMILESCc1c(OCC(=O)c2ccc(Br)cc2)ccc2c(-c3ccccc3)cc(=O)oc12
InChIInChI=1S/C24H17BrO4/c1-15-22(28-14-21(26)17-7-9-18(25)10-8-17)12-11-19-20(13-23(27)29-24(15)19)16-5-3-2-4-6-16/h2-13H,14H2,1H3
InChIKeyWWSKRYJXXDLWAL-UHFFFAOYSA-N
XLogP5.79
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.30
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-[2-(4-bromophenyl)-2-oxoethoxy]-8-methyl-4-(trifluoromethyl)chromen-2-one
CID 1332001
4-methyl-6-[2-(8-methyl-2-oxo-4-phenylchromen-7-yl)oxyacetyl]-1,4-benzoxazin-3-one
CID 171340374
5-methyl-2-[2-(8-methyl-2-oxo-4-phenylchromen-7-yl)oxyacetyl]-1H-pyrazol-3-one
CID 46933632
N-[(2R)-2-hydroxy-2-phenylethyl]-2-(8-methyl-2-oxo-4-phenylchromen-7-yl)oxyacetamide
CID 40825213
N-(2-hydroxy-2-phenylethyl)-2-(8-methyl-2-oxo-4-phenylchromen-7-yl)oxyacetamide
CID 4838441
1-[2-(8-methyl-2-oxo-4-phenylchromen-7-yl)oxyacetyl]pyrazolidine-3,5-dione
CID 46933635
2-methyl-2-(8-methyl-2-oxo-4-phenylchromen-7-yl)oxypropanoic acid
CID 20991063
3-methyl-2-[[2-[[2-(8-methyl-2-oxo-4-phenylchromen-7-yl)oxyacetyl]amino]acetyl]amino]pentanoic acid
CID 3674779
(2R)-2-(8-methyl-2-oxo-4-phenylchromen-7-yl)oxy-2-phenylacetic acid
CID 978425
4-butyl-8-methyl-7-(2-naphthalen-2-yl-2-oxoethoxy)chromen-2-one
CID 2292470
8-methyl-7-[(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)methoxy]-4-phenylchromen-2-one
CID 46933175
(8-methyl-2-oxo-4-phenylchromen-7-yl) benzenesulfonate
CID 2291880

Frequently Asked Questions

What is the IUPAC name of 7-[2-(4-bromophenyl)-2-oxoethoxy]-8-methyl-4-phenylchromen-2-one?
The IUPAC name of 7-[2-(4-bromophenyl)-2-oxoethoxy]-8-methyl-4-phenylchromen-2-one (CID 4914745) is 7-[2-(4-bromophenyl)-2-oxoethoxy]-8-methyl-4-phenylchromen-2-one.
What is the SMILES notation for 7-[2-(4-bromophenyl)-2-oxoethoxy]-8-methyl-4-phenylchromen-2-one?
The canonical SMILES for 7-[2-(4-bromophenyl)-2-oxoethoxy]-8-methyl-4-phenylchromen-2-one is Cc1c(OCC(=O)c2ccc(Br)cc2)ccc2c(-c3ccccc3)cc(=O)oc12.
What is the InChIKey of 7-[2-(4-bromophenyl)-2-oxoethoxy]-8-methyl-4-phenylchromen-2-one?
The InChIKey is WWSKRYJXXDLWAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17BrO4/c1-15-22(28-14-21(26)17-7-9-18(25)10-8-17)12-11-19-20(13-23(27)29-24(15)19)16-5-3-2-4-6-16/h2-13H,14H2,1H3.
What are the key properties of 7-[2-(4-bromophenyl)-2-oxoethoxy]-8-methyl-4-phenylchromen-2-one?
7-[2-(4-bromophenyl)-2-oxoethoxy]-8-methyl-4-phenylchromen-2-one has a molecular weight of 449.30 g/mol, XLogP of 5.79, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(4-bromophenyl)-2-oxoethoxy]-8-methyl-4-phenylchromen-2-one is sourced from PubChem (CID 4914745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).