2-[5-[2-[3-(4-methoxy-2,6-dimethylphenyl)-2-methylphenyl]ethyl]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]acetate

C31H33O3- — CID 58082940

IUPAC2-[5-[2-[3-(4-methoxy-2,6-dimethylphenyl)-2-methylphenyl]ethyl]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]acetate
SMILESCOc1cc(C)c(-c2cccc(CCc3ccc4c(c3)CC3(CC3)C4CC(=O)[O-])c2C)c(C)c1
InChIInChI=1S/C31H34O3/c1-19-14-25(34-4)15-20(2)30(19)26-7-5-6-23(21(26)3)10-8-22-9-11-27-24(16-22)18-31(12-13-31)28(27)17-29(32)33/h5-7,9,11,14-16,28H,8,10,12-13,17-18H2,1-4H3,(H,32,33)/p-1
InChIKeyDSLNYMGTSNPIFQ-UHFFFAOYSA-M
MW453.60 g/mol
LogP5.63
Rot. Bonds7

About 2-[5-[2-[3-(4-methoxy-2,6-dimethylphenyl)-2-methylphenyl]ethyl]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]acetate

2-[5-[2-[3-(4-methoxy-2,6-dimethylphenyl)-2-methylphenyl]ethyl]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]acetate (PubChem CID 58082940) has the molecular formula C31H33O3- and a molecular weight of 453.60 g/mol. Its IUPAC name is 2-[5-[2-[3-(4-methoxy-2,6-dimethylphenyl)-2-methylphenyl]ethyl]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]acetate.

Molecular Properties

Compound Name2-[5-[2-[3-(4-methoxy-2,6-dimethylphenyl)-2-methylphenyl]ethyl]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]acetate
PubChem CID58082940
Molecular FormulaC31H33O3-
Molecular Weight453.60 g/mol
Exact Mass453.24
IUPAC Name2-[5-[2-[3-(4-methoxy-2,6-dimethylphenyl)-2-methylphenyl]ethyl]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]acetate
SMILESCOc1cc(C)c(-c2cccc(CCc3ccc4c(c3)CC3(CC3)C4CC(=O)[O-])c2C)c(C)c1
InChIInChI=1S/C31H34O3/c1-19-14-25(34-4)15-20(2)30(19)26-7-5-6-23(21(26)3)10-8-22-9-11-27-24(16-22)18-31(12-13-31)28(27)17-29(32)33/h5-7,9,11,14-16,28H,8,10,12-13,17-18H2,1-4H3,(H,32,33)/p-1
InChIKeyDSLNYMGTSNPIFQ-UHFFFAOYSA-M
XLogP5.63
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.60
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[5-[2-[3-(4-methoxy-2,6-dimethylphenyl)-2-methylphenyl]ethyl]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[5-[2-[3-[2,6-dimethyl-4-(oxan-4-ylmethoxy)phenyl]-2-methylphenyl]ethyl]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]acetic acid
CID 58083055
sodium 2-[5-[[3-[4-(3-hydroxypropoxy)-2,6-dimethylphenyl]-2-methylphenyl]methylamino]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]acetate
CID 66725568
methyl 2-[5-[2-[3-[2-[3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]propoxy]-4,6-dimethylpyrimidin-5-yl]-2-methylphenyl]ethyl]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]acetate
CID 58082966
2-[5-[[3-(2,6-dimethylphenyl)-2-methylphenyl]methoxy]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]acetaldehyde
CID 87126217
2-[5-[[3-[4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]acetaldehyde
CID 58083060
5-[[5-[[3-(2,6-dimethylphenyl)-2-methylphenyl]methoxy]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]methyl]-2H-tetrazole
CID 70837675
sodium 2-[3-[[3-[4-[(2S)-2,3-dihydroxypropoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]-9H-fluoren-9-yl]acetate
CID 66725675
4-[[3-(2-chloro-4-methoxy-6-methylphenyl)-2-methylphenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
CID 59450530
4,6-bis[2-(3-methoxyphenyl)ethyl]benzene-1,2,3-triol
CID 172870856
3-[(2S)-2-[3-(4-methoxy-2,6-dimethylphenyl)phenyl]-2,3-dihydro-1-benzofuran-5-yl]propanoic acid
CID 155132304
[3-[4-(2-aminoethoxy)-2,6-dimethylphenyl]-2-methylphenyl]methyl acetate
CID 58083163
2-[6-[[3-(4-hydroxy-2,6-dimethylphenyl)-2-methylphenyl]methoxy]spiro[3H-1-benzofuran-2,1'-cyclopropane]-3-yl]propanoic acid
CID 66725688

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-[3-(4-methoxy-2,6-dimethylphenyl)-2-methylphenyl]ethyl]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]acetate?
The IUPAC name of 2-[5-[2-[3-(4-methoxy-2,6-dimethylphenyl)-2-methylphenyl]ethyl]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]acetate (CID 58082940) is 2-[5-[2-[3-(4-methoxy-2,6-dimethylphenyl)-2-methylphenyl]ethyl]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]acetate.
What is the SMILES notation for 2-[5-[2-[3-(4-methoxy-2,6-dimethylphenyl)-2-methylphenyl]ethyl]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]acetate?
The canonical SMILES for 2-[5-[2-[3-(4-methoxy-2,6-dimethylphenyl)-2-methylphenyl]ethyl]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]acetate is COc1cc(C)c(-c2cccc(CCc3ccc4c(c3)CC3(CC3)C4CC(=O)[O-])c2C)c(C)c1.
What is the InChIKey of 2-[5-[2-[3-(4-methoxy-2,6-dimethylphenyl)-2-methylphenyl]ethyl]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]acetate?
The InChIKey is DSLNYMGTSNPIFQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H34O3/c1-19-14-25(34-4)15-20(2)30(19)26-7-5-6-23(21(26)3)10-8-22-9-11-27-24(16-22)18-31(12-13-31)28(27)17-29(32)33/h5-7,9,11,14-16,28H,8,10,12-13,17-18H2,1-4H3,(H,32,33)/p-1.
What are the key properties of 2-[5-[2-[3-(4-methoxy-2,6-dimethylphenyl)-2-methylphenyl]ethyl]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]acetate?
2-[5-[2-[3-(4-methoxy-2,6-dimethylphenyl)-2-methylphenyl]ethyl]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]acetate has a molecular weight of 453.60 g/mol, XLogP of 5.63, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-[3-(4-methoxy-2,6-dimethylphenyl)-2-methylphenyl]ethyl]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]acetate is sourced from PubChem (CID 58082940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).