methyl 2-[6-[[4-(2-cyano-4-ethenylphenoxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

C29H24FNO5 — CID 86722182

IUPACmethyl 2-[6-[[4-(2-cyano-4-ethenylphenoxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
SMILESC=Cc1ccc(Oc2ccc(F)c3c2CCC3Oc2ccc3c(c2)OCC3CC(=O)OC)c(C#N)c1
InChIInChI=1S/C29H24FNO5/c1-3-17-4-9-24(18(12-17)15-31)36-25-11-8-23(30)29-22(25)7-10-26(29)35-20-5-6-21-19(13-28(32)33-2)16-34-27(21)14-20/h3-6,8-9,11-12,14,19,26H,1,7,10,13,16H2,2H3
InChIKeyYVLXAXJCNHSFDX-UHFFFAOYSA-N
MW485.51 g/mol
LogP6.24
Rot. Bonds7

About methyl 2-[6-[[4-(2-cyano-4-ethenylphenoxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

methyl 2-[6-[[4-(2-cyano-4-ethenylphenoxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (PubChem CID 86722182) has the molecular formula C29H24FNO5 and a molecular weight of 485.51 g/mol. Its IUPAC name is methyl 2-[6-[[4-(2-cyano-4-ethenylphenoxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-[[4-(2-cyano-4-ethenylphenoxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
PubChem CID86722182
Molecular FormulaC29H24FNO5
Molecular Weight485.51 g/mol
Exact Mass485.16
IUPAC Namemethyl 2-[6-[[4-(2-cyano-4-ethenylphenoxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
SMILESC=Cc1ccc(Oc2ccc(F)c3c2CCC3Oc2ccc3c(c2)OCC3CC(=O)OC)c(C#N)c1
InChIInChI=1S/C29H24FNO5/c1-3-17-4-9-24(18(12-17)15-31)36-25-11-8-23(30)29-22(25)7-10-26(29)35-20-5-6-21-19(13-28(32)33-2)16-34-27(21)14-20/h3-6,8-9,11-12,14,19,26H,1,7,10,13,16H2,2H3
InChIKeyYVLXAXJCNHSFDX-UHFFFAOYSA-N
XLogP6.24
TPSA77.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.51
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[6-[[4-(2-cyano-4-ethenylphenoxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[6-[[4-(5-bromo-2-cyanophenoxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 123610370
methyl 2-[6-[[(1R)-7-fluoro-4-(2-fluoro-4-hydroxyphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 90199239
methyl 2-[6-[[(1R)-7-fluoro-4-(4-methoxyphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 90175256
methyl 2-[(3S)-6-[[(1R)-4-[4-[tert-butyl(dimethyl)silyl]oxy-3-cyanophenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 86722144
methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-(2-fluoro-5-hydroxyphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 86722149
2-[(3S)-6-[[(1R)-4-(2,4-dicyanophenoxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 90174558
2-[6-[[(1R)-4-[2-cyano-4-(trifluoromethoxy)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 90175395
methyl 2-[6-[[(1R)-4-[4-(ethylcarbamoyl)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 90199566
2-[(3S)-6-[[(1R)-4-(5-bromo-2-cyanophenoxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 90173908
methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-quinolin-8-yloxy-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 86720129
methyl 2-[6-[[(1R)-7-fluoro-4-(1-methylindol-5-yl)oxy-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 90174779
methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-(4-phenylmethoxyphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 86722075

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-[[4-(2-cyano-4-ethenylphenoxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The IUPAC name of methyl 2-[6-[[4-(2-cyano-4-ethenylphenoxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (CID 86722182) is methyl 2-[6-[[4-(2-cyano-4-ethenylphenoxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate.
What is the SMILES notation for methyl 2-[6-[[4-(2-cyano-4-ethenylphenoxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The canonical SMILES for methyl 2-[6-[[4-(2-cyano-4-ethenylphenoxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is C=Cc1ccc(Oc2ccc(F)c3c2CCC3Oc2ccc3c(c2)OCC3CC(=O)OC)c(C#N)c1.
What is the InChIKey of methyl 2-[6-[[4-(2-cyano-4-ethenylphenoxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The InChIKey is YVLXAXJCNHSFDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24FNO5/c1-3-17-4-9-24(18(12-17)15-31)36-25-11-8-23(30)29-22(25)7-10-26(29)35-20-5-6-21-19(13-28(32)33-2)16-34-27(21)14-20/h3-6,8-9,11-12,14,19,26H,1,7,10,13,16H2,2H3.
What are the key properties of methyl 2-[6-[[4-(2-cyano-4-ethenylphenoxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
methyl 2-[6-[[4-(2-cyano-4-ethenylphenoxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate has a molecular weight of 485.51 g/mol, XLogP of 6.24, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-[[4-(2-cyano-4-ethenylphenoxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is sourced from PubChem (CID 86722182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).