ethyl 2-[5-[[2-(4-bromophenyl)-1-oxo-3H-isoindol-4-yl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetate

C28H26BrNO4 — CID 67992449

IUPACethyl 2-[5-[[2-(4-bromophenyl)-1-oxo-3H-isoindol-4-yl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetate
SMILESCCOC(=O)CC1CCc2cc(OCc3cccc4c3CN(c3ccc(Br)cc3)C4=O)ccc21
InChIInChI=1S/C28H26BrNO4/c1-2-33-27(31)15-19-7-6-18-14-23(12-13-24(18)19)34-17-20-4-3-5-25-26(20)16-30(28(25)32)22-10-8-21(29)9-11-22/h3-5,8-14,19H,2,6-7,15-17H2,1H3
InChIKeyPPVHSOCPUZNVSI-UHFFFAOYSA-N
MW520.42 g/mol
LogP6.17
Rot. Bonds7

About ethyl 2-[5-[[2-(4-bromophenyl)-1-oxo-3H-isoindol-4-yl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetate

ethyl 2-[5-[[2-(4-bromophenyl)-1-oxo-3H-isoindol-4-yl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetate (PubChem CID 67992449) has the molecular formula C28H26BrNO4 and a molecular weight of 520.42 g/mol. Its IUPAC name is ethyl 2-[5-[[2-(4-bromophenyl)-1-oxo-3H-isoindol-4-yl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[[2-(4-bromophenyl)-1-oxo-3H-isoindol-4-yl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetate
PubChem CID67992449
Molecular FormulaC28H26BrNO4
Molecular Weight520.42 g/mol
Exact Mass519.10
IUPAC Nameethyl 2-[5-[[2-(4-bromophenyl)-1-oxo-3H-isoindol-4-yl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetate
SMILESCCOC(=O)CC1CCc2cc(OCc3cccc4c3CN(c3ccc(Br)cc3)C4=O)ccc21
InChIInChI=1S/C28H26BrNO4/c1-2-33-27(31)15-19-7-6-18-14-23(12-13-24(18)19)34-17-20-4-3-5-25-26(20)16-30(28(25)32)22-10-8-21(29)9-11-22/h3-5,8-14,19H,2,6-7,15-17H2,1H3
InChIKeyPPVHSOCPUZNVSI-UHFFFAOYSA-N
XLogP6.17
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.42
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[[2-(4-bromophenyl)-1-oxo-3H-isoindol-4-yl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetate?
The IUPAC name of ethyl 2-[5-[[2-(4-bromophenyl)-1-oxo-3H-isoindol-4-yl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetate (CID 67992449) is ethyl 2-[5-[[2-(4-bromophenyl)-1-oxo-3H-isoindol-4-yl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetate.
What is the SMILES notation for ethyl 2-[5-[[2-(4-bromophenyl)-1-oxo-3H-isoindol-4-yl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetate?
The canonical SMILES for ethyl 2-[5-[[2-(4-bromophenyl)-1-oxo-3H-isoindol-4-yl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetate is CCOC(=O)CC1CCc2cc(OCc3cccc4c3CN(c3ccc(Br)cc3)C4=O)ccc21.
What is the InChIKey of ethyl 2-[5-[[2-(4-bromophenyl)-1-oxo-3H-isoindol-4-yl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetate?
The InChIKey is PPVHSOCPUZNVSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26BrNO4/c1-2-33-27(31)15-19-7-6-18-14-23(12-13-24(18)19)34-17-20-4-3-5-25-26(20)16-30(28(25)32)22-10-8-21(29)9-11-22/h3-5,8-14,19H,2,6-7,15-17H2,1H3.
What are the key properties of ethyl 2-[5-[[2-(4-bromophenyl)-1-oxo-3H-isoindol-4-yl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetate?
ethyl 2-[5-[[2-(4-bromophenyl)-1-oxo-3H-isoindol-4-yl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetate has a molecular weight of 520.42 g/mol, XLogP of 6.17, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[[2-(4-bromophenyl)-1-oxo-3H-isoindol-4-yl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetate is sourced from PubChem (CID 67992449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).