2-(6-bromo-3,4-dihydro-1H-isochromen-1-yl)-1-(4-ethoxyphenyl)ethanone

C19H19BrO3 — CID 57284335

IUPAC2-(6-bromo-3,4-dihydro-1H-isochromen-1-yl)-1-(4-ethoxyphenyl)ethanone
SMILESCCOc1ccc(C(=O)CC2OCCc3cc(Br)ccc32)cc1
InChIInChI=1S/C19H19BrO3/c1-2-22-16-6-3-13(4-7-16)18(21)12-19-17-8-5-15(20)11-14(17)9-10-23-19/h3-8,11,19H,2,9-10,12H2,1H3
InChIKeyQTBMROLVFJUYMI-UHFFFAOYSA-N
MW375.26 g/mol
LogP4.73
Rot. Bonds5

About 2-(6-bromo-3,4-dihydro-1H-isochromen-1-yl)-1-(4-ethoxyphenyl)ethanone

2-(6-bromo-3,4-dihydro-1H-isochromen-1-yl)-1-(4-ethoxyphenyl)ethanone (PubChem CID 57284335) has the molecular formula C19H19BrO3 and a molecular weight of 375.26 g/mol. Its IUPAC name is 2-(6-bromo-3,4-dihydro-1H-isochromen-1-yl)-1-(4-ethoxyphenyl)ethanone.

Molecular Properties

Compound Name2-(6-bromo-3,4-dihydro-1H-isochromen-1-yl)-1-(4-ethoxyphenyl)ethanone
PubChem CID57284335
Molecular FormulaC19H19BrO3
Molecular Weight375.26 g/mol
Exact Mass374.05
IUPAC Name2-(6-bromo-3,4-dihydro-1H-isochromen-1-yl)-1-(4-ethoxyphenyl)ethanone
SMILESCCOc1ccc(C(=O)CC2OCCc3cc(Br)ccc32)cc1
InChIInChI=1S/C19H19BrO3/c1-2-22-16-6-3-13(4-7-16)18(21)12-19-17-8-5-15(20)11-14(17)9-10-23-19/h3-8,11,19H,2,9-10,12H2,1H3
InChIKeyQTBMROLVFJUYMI-UHFFFAOYSA-N
XLogP4.73
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.26
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-chloroethyl)-6-ethoxy-3,4-dihydro-1H-isochromene
CID 20522769
1-(3-amino-5-bromophenyl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone
CID 116597181
(3-bromophenyl)-(4-ethoxyphenyl)methanone
CID 24723180
2-[(3R,10bS)-8-bromo-3,5,6,10b-tetrahydro-2H-[1,3]oxazolo[2,3-a]isoquinolin-3-yl]-1-(4-methoxyphenyl)ethanone
CID 140922749
1-(4-ethoxyphenyl)-2-(oxolan-3-yl)ethanone
CID 103986239
1-(5-bromo-2-pyridinyl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone
CID 114982980
2-(4-bromo-2-methylphenoxy)-1-(4-ethoxyphenyl)ethanone
CID 63566036
2-(5-bromo-2-methylphenoxy)-1-(4-ethoxyphenyl)ethanone
CID 107285034
(1R)-6-bromo-1-methoxy-3,4-dihydro-1H-isochromene
CID 125495570
2-(6-bromo-3,4-dihydro-1H-isochromen-1-yl)-1-[4-(3,4-dichlorophenyl)piperazin-1-yl]ethanone
CID 54184920
1-(4-bromophenyl)-2-(3-ethoxyphenoxy)ethanone
CID 62337475
2-[(1S)-1-[2-[4-(4-ethoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromen-6-yl]-N-methylacetamide
CID 139807671

Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-3,4-dihydro-1H-isochromen-1-yl)-1-(4-ethoxyphenyl)ethanone?
The IUPAC name of 2-(6-bromo-3,4-dihydro-1H-isochromen-1-yl)-1-(4-ethoxyphenyl)ethanone (CID 57284335) is 2-(6-bromo-3,4-dihydro-1H-isochromen-1-yl)-1-(4-ethoxyphenyl)ethanone.
What is the SMILES notation for 2-(6-bromo-3,4-dihydro-1H-isochromen-1-yl)-1-(4-ethoxyphenyl)ethanone?
The canonical SMILES for 2-(6-bromo-3,4-dihydro-1H-isochromen-1-yl)-1-(4-ethoxyphenyl)ethanone is CCOc1ccc(C(=O)CC2OCCc3cc(Br)ccc32)cc1.
What is the InChIKey of 2-(6-bromo-3,4-dihydro-1H-isochromen-1-yl)-1-(4-ethoxyphenyl)ethanone?
The InChIKey is QTBMROLVFJUYMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrO3/c1-2-22-16-6-3-13(4-7-16)18(21)12-19-17-8-5-15(20)11-14(17)9-10-23-19/h3-8,11,19H,2,9-10,12H2,1H3.
What are the key properties of 2-(6-bromo-3,4-dihydro-1H-isochromen-1-yl)-1-(4-ethoxyphenyl)ethanone?
2-(6-bromo-3,4-dihydro-1H-isochromen-1-yl)-1-(4-ethoxyphenyl)ethanone has a molecular weight of 375.26 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-3,4-dihydro-1H-isochromen-1-yl)-1-(4-ethoxyphenyl)ethanone is sourced from PubChem (CID 57284335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).