ethyl 2-[5-[(3-phenoxyphenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]acetate

C26H26O4 — CID 58755283

IUPACethyl 2-[5-[(3-phenoxyphenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]acetate
SMILESCCOC(=O)CC1CCc2cc(OCc3cccc(Oc4ccccc4)c3)ccc21
InChIInChI=1S/C26H26O4/c1-2-28-26(27)17-21-12-11-20-16-23(13-14-25(20)21)29-18-19-7-6-10-24(15-19)30-22-8-4-3-5-9-22/h3-10,13-16,21H,2,11-12,17-18H2,1H3
InChIKeyVHDSSVJIHONUFB-UHFFFAOYSA-N
MW402.49 g/mol
LogP6.04
Rot. Bonds8

About ethyl 2-[5-[(3-phenoxyphenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]acetate

ethyl 2-[5-[(3-phenoxyphenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]acetate (PubChem CID 58755283) has the molecular formula C26H26O4 and a molecular weight of 402.49 g/mol. Its IUPAC name is ethyl 2-[5-[(3-phenoxyphenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[(3-phenoxyphenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]acetate
PubChem CID58755283
Molecular FormulaC26H26O4
Molecular Weight402.49 g/mol
Exact Mass402.18
IUPAC Nameethyl 2-[5-[(3-phenoxyphenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]acetate
SMILESCCOC(=O)CC1CCc2cc(OCc3cccc(Oc4ccccc4)c3)ccc21
InChIInChI=1S/C26H26O4/c1-2-28-26(27)17-21-12-11-20-16-23(13-14-25(20)21)29-18-19-7-6-10-24(15-19)30-22-8-4-3-5-9-22/h3-10,13-16,21H,2,11-12,17-18H2,1H3
InChIKeyVHDSSVJIHONUFB-UHFFFAOYSA-N
XLogP6.04
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.49
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[6-[(3-phenoxyphenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetate
CID 23111673
3-(2-ethoxy-2-oxoethyl)-3-[[(1S)-5-phenylmethoxy-2,3-dihydro-1H-inden-1-yl]methyl]pentanedioic acid
CID 90902196
2-[5-(2-ethoxy-2-oxoethoxy)-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 86196999
ethyl 2-(5-methyl-2,3-dihydro-1H-inden-1-yl)acetate
CID 58565948
ethyl 2-[(1S)-5-[2-(6-chloro-2-pyridinyl)ethoxy]-2,3-dihydro-1H-inden-1-yl]acetate
CID 59300493
2-[6-(2,3-dihydro-1H-inden-2-yloxy)-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid;ethyl 2-[6-(2,3-dihydro-1H-inden-2-yloxy)-1,2,3,4-tetrahydronaphthalen-1-yl]acetate
CID 161473981
2-[(1S)-5-(3-iodophenoxy)-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 24983609
ethyl 2-[(1S)-5-[3-(4-bromo-2-methoxyphenoxy)propoxy]-2,3-dihydro-1H-inden-1-yl]acetate
CID 59300414
ethyl 2-[6-[[4-(2-butoxy-5-methylphenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetate
CID 58990560
2-[5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 58990641
5-[(3-methylphenyl)methoxy]-2,3-dihydro-1H-inden-1-amine
CID 107682898
ethyl 2-[5-[[2-(4-bromophenyl)-1-oxo-3H-isoindol-4-yl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetate
CID 67992449

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[(3-phenoxyphenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]acetate?
The IUPAC name of ethyl 2-[5-[(3-phenoxyphenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]acetate (CID 58755283) is ethyl 2-[5-[(3-phenoxyphenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]acetate.
What is the SMILES notation for ethyl 2-[5-[(3-phenoxyphenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]acetate?
The canonical SMILES for ethyl 2-[5-[(3-phenoxyphenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]acetate is CCOC(=O)CC1CCc2cc(OCc3cccc(Oc4ccccc4)c3)ccc21.
What is the InChIKey of ethyl 2-[5-[(3-phenoxyphenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]acetate?
The InChIKey is VHDSSVJIHONUFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26O4/c1-2-28-26(27)17-21-12-11-20-16-23(13-14-25(20)21)29-18-19-7-6-10-24(15-19)30-22-8-4-3-5-9-22/h3-10,13-16,21H,2,11-12,17-18H2,1H3.
What are the key properties of ethyl 2-[5-[(3-phenoxyphenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]acetate?
ethyl 2-[5-[(3-phenoxyphenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]acetate has a molecular weight of 402.49 g/mol, XLogP of 6.04, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[(3-phenoxyphenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]acetate is sourced from PubChem (CID 58755283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).