5-[2-(4-bromophenyl)-2-oxoethoxy]-3,4,7-trimethylchromen-2-one

C20H17BrO4 — CID 3710659

IUPAC5-[2-(4-bromophenyl)-2-oxoethoxy]-3,4,7-trimethylchromen-2-one
SMILESCc1cc(OCC(=O)c2ccc(Br)cc2)c2c(C)c(C)c(=O)oc2c1
InChIInChI=1S/C20H17BrO4/c1-11-8-17(19-12(2)13(3)20(23)25-18(19)9-11)24-10-16(22)14-4-6-15(21)7-5-14/h4-9H,10H2,1-3H3
InChIKeyGXQHJRUSZGBXJE-UHFFFAOYSA-N
MW401.26 g/mol
LogP4.74
Rot. Bonds4

About 5-[2-(4-bromophenyl)-2-oxoethoxy]-3,4,7-trimethylchromen-2-one

5-[2-(4-bromophenyl)-2-oxoethoxy]-3,4,7-trimethylchromen-2-one (PubChem CID 3710659) has the molecular formula C20H17BrO4 and a molecular weight of 401.26 g/mol. Its IUPAC name is 5-[2-(4-bromophenyl)-2-oxoethoxy]-3,4,7-trimethylchromen-2-one.

Molecular Properties

Compound Name5-[2-(4-bromophenyl)-2-oxoethoxy]-3,4,7-trimethylchromen-2-one
PubChem CID3710659
Molecular FormulaC20H17BrO4
Molecular Weight401.26 g/mol
Exact Mass400.03
IUPAC Name5-[2-(4-bromophenyl)-2-oxoethoxy]-3,4,7-trimethylchromen-2-one
SMILESCc1cc(OCC(=O)c2ccc(Br)cc2)c2c(C)c(C)c(=O)oc2c1
InChIInChI=1S/C20H17BrO4/c1-11-8-17(19-12(2)13(3)20(23)25-18(19)9-11)24-10-16(22)14-4-6-15(21)7-5-14/h4-9H,10H2,1-3H3
InChIKeyGXQHJRUSZGBXJE-UHFFFAOYSA-N
XLogP4.74
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.26
LogP ≤ 54.74
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

3-methyl-1-[2-(4-methylphenyl)-2-oxoethoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 1187308
2-[3-[(4-bromophenyl)methyl]-4,7-dimethyl-2-oxochromen-5-yl]oxyacetic acid
CID 24797643
2-[3-[(4-bromophenyl)methyl]-4,7-dimethyl-2-oxochromen-5-yl]oxy-N-methylsulfonylacetamide
CID 24797726
3,4,7-trimethyl-5-octoxychromen-2-one
CID 88782529
1-[2-(3-methoxyphenyl)-2-oxoethoxy]-3-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 4914746
N-(oxan-3-ylmethyl)-2-(3,4,7-trimethyl-2-oxochromen-5-yl)oxyacetamide
CID 171912972
3,4,7-trimethyl-5-[2-[(1R,2R,6S,8R)-4-oxa-10-azatricyclo[6.3.0.02,6]undecan-10-yl]-2-oxoethoxy]chromen-2-one
CID 171911624
5-[2-[(1R,5S,6S)-6-hydroxy-3-azabicyclo[3.2.0]heptan-3-yl]-2-oxoethoxy]-3,4,7-trimethylchromen-2-one
CID 171910084
2-(5-bromo-2-fluorophenoxy)-1-(4-methylphenyl)ethanone
CID 114674097
7-[2-(4-bromophenyl)-2-oxoethoxy]-8-methyl-4-(trifluoromethyl)chromen-2-one
CID 1332001
3,4,7-trimethyl-5-[(2S)-1-oxo-1-phenylpropan-2-yl]oxychromen-2-one
CID 938511
5-[2-[(1S,5S)-1-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethoxy]-3,4,7-trimethylchromen-2-one
CID 171915696

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-bromophenyl)-2-oxoethoxy]-3,4,7-trimethylchromen-2-one?
The IUPAC name of 5-[2-(4-bromophenyl)-2-oxoethoxy]-3,4,7-trimethylchromen-2-one (CID 3710659) is 5-[2-(4-bromophenyl)-2-oxoethoxy]-3,4,7-trimethylchromen-2-one.
What is the SMILES notation for 5-[2-(4-bromophenyl)-2-oxoethoxy]-3,4,7-trimethylchromen-2-one?
The canonical SMILES for 5-[2-(4-bromophenyl)-2-oxoethoxy]-3,4,7-trimethylchromen-2-one is Cc1cc(OCC(=O)c2ccc(Br)cc2)c2c(C)c(C)c(=O)oc2c1.
What is the InChIKey of 5-[2-(4-bromophenyl)-2-oxoethoxy]-3,4,7-trimethylchromen-2-one?
The InChIKey is GXQHJRUSZGBXJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrO4/c1-11-8-17(19-12(2)13(3)20(23)25-18(19)9-11)24-10-16(22)14-4-6-15(21)7-5-14/h4-9H,10H2,1-3H3.
What are the key properties of 5-[2-(4-bromophenyl)-2-oxoethoxy]-3,4,7-trimethylchromen-2-one?
5-[2-(4-bromophenyl)-2-oxoethoxy]-3,4,7-trimethylchromen-2-one has a molecular weight of 401.26 g/mol, XLogP of 4.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-bromophenyl)-2-oxoethoxy]-3,4,7-trimethylchromen-2-one is sourced from PubChem (CID 3710659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).