2-[3-[[3-[2-(3-hydroxy-3-methylbutoxy)-4,6-dimethylpyrimidin-5-yl]-2-methylphenyl]methoxy]-9H-fluoren-9-yl]acetate

C34H35N2O5- — CID 58083028

IUPAC2-[3-[[3-[2-(3-hydroxy-3-methylbutoxy)-4,6-dimethylpyrimidin-5-yl]-2-methylphenyl]methoxy]-9H-fluoren-9-yl]acetate
SMILESCc1nc(OCCC(C)(C)O)nc(C)c1-c1cccc(COc2ccc3c(c2)-c2ccccc2C3CC(=O)[O-])c1C
InChIInChI=1S/C34H36N2O5/c1-20-23(9-8-12-25(20)32-21(2)35-33(36-22(32)3)40-16-15-34(4,5)39)19-41-24-13-14-28-29(17-24)26-10-6-7-11-27(26)30(28)18-31(37)38/h6-14,17,30,39H,15-16,18-19H2,1-5H3,(H,37,38)/p-1
InChIKeyGFGRKMCCEJGKNZ-UHFFFAOYSA-M
MW551.66 g/mol
LogP5.44
Rot. Bonds10

About 2-[3-[[3-[2-(3-hydroxy-3-methylbutoxy)-4,6-dimethylpyrimidin-5-yl]-2-methylphenyl]methoxy]-9H-fluoren-9-yl]acetate

2-[3-[[3-[2-(3-hydroxy-3-methylbutoxy)-4,6-dimethylpyrimidin-5-yl]-2-methylphenyl]methoxy]-9H-fluoren-9-yl]acetate (PubChem CID 58083028) has the molecular formula C34H35N2O5- and a molecular weight of 551.66 g/mol. Its IUPAC name is 2-[3-[[3-[2-(3-hydroxy-3-methylbutoxy)-4,6-dimethylpyrimidin-5-yl]-2-methylphenyl]methoxy]-9H-fluoren-9-yl]acetate.

Molecular Properties

Compound Name2-[3-[[3-[2-(3-hydroxy-3-methylbutoxy)-4,6-dimethylpyrimidin-5-yl]-2-methylphenyl]methoxy]-9H-fluoren-9-yl]acetate
PubChem CID58083028
Molecular FormulaC34H35N2O5-
Molecular Weight551.66 g/mol
Exact Mass551.26
IUPAC Name2-[3-[[3-[2-(3-hydroxy-3-methylbutoxy)-4,6-dimethylpyrimidin-5-yl]-2-methylphenyl]methoxy]-9H-fluoren-9-yl]acetate
SMILESCc1nc(OCCC(C)(C)O)nc(C)c1-c1cccc(COc2ccc3c(c2)-c2ccccc2C3CC(=O)[O-])c1C
InChIInChI=1S/C34H36N2O5/c1-20-23(9-8-12-25(20)32-21(2)35-33(36-22(32)3)40-16-15-34(4,5)39)19-41-24-13-14-28-29(17-24)26-10-6-7-11-27(26)30(28)18-31(37)38/h6-14,17,30,39H,15-16,18-19H2,1-5H3,(H,37,38)/p-1
InChIKeyGFGRKMCCEJGKNZ-UHFFFAOYSA-M
XLogP5.44
TPSA104.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.66
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

sodium 2-[3-[[3-[4-(2-hydroxyethoxy)-2,6-dimethylphenyl]-2-methylphenyl]methoxy]-9H-fluoren-9-yl]acetate
CID 66725827
sodium 2-[3-[[3-[4-[(2S)-2,3-dihydroxypropoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]-9H-fluoren-9-yl]acetate
CID 66725675
4-[[3-[3-(3-hydroxy-3-methylbutoxy)-2-methylphenyl]-2-methylphenyl]methoxy]benzaldehyde
CID 59544600
5-[4-[[3-[6-(3-hydroxy-3-methylbutoxy)-2,4-dimethyl-3-pyridinyl]-2-methylphenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one
CID 67972149
4-[5-[3-[[3-fluoro-4-[2-(2H-tetrazol-5-yl)ethyl]anilino]methyl]-2-methylphenyl]-4,6-dimethylpyrimidin-2-yl]oxy-2-methylbutan-2-ol
CID 70837642
sodium 2-[[4-[[3-[6-(3-hydroxy-3-methylbutoxy)-2,4-dimethyl-3-pyridinyl]-2-methylphenyl]methoxy]phenyl]methyl]-1-oxa-2-aza-4-azanidacyclopentane-3,5-dione
CID 59544486
4-[3,5-dimethyl-4-[2-methyl-3-(spiro[3H-1-benzofuran-2,1'-cyclopropane]-6-yloxymethyl)phenyl]phenoxy]-2-methylbutan-2-ol
CID 162245592
4-[[3-[1-(3-hydroxy-3-methylbutyl)-3,5-dimethylpyrazol-4-yl]-2-methylphenyl]methoxy]benzaldehyde
CID 59544261
sodium;acetic acid;4-[3,5-dimethyl-4-[2-methyl-3-(spiro[3H-1-benzofuran-3-ide-2,1'-cyclopropane]-6-yloxymethyl)phenyl]phenoxy]-2-methylbutan-2-ol
CID 162245591
4-[[3-[4-(2,3-dihydroxy-2-methylpropoxy)-2,6-dimethylphenyl]-2-methylphenyl]methoxy]benzaldehyde
CID 59544558
2-[(3-hydroxyphenoxy)methyl]-6-methylbenzoate
CID 22241290
4-(3-hydroxy-3-methylbutoxy)-9H-fluorene-9-carbaldehyde
CID 175326415

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3-[2-(3-hydroxy-3-methylbutoxy)-4,6-dimethylpyrimidin-5-yl]-2-methylphenyl]methoxy]-9H-fluoren-9-yl]acetate?
The IUPAC name of 2-[3-[[3-[2-(3-hydroxy-3-methylbutoxy)-4,6-dimethylpyrimidin-5-yl]-2-methylphenyl]methoxy]-9H-fluoren-9-yl]acetate (CID 58083028) is 2-[3-[[3-[2-(3-hydroxy-3-methylbutoxy)-4,6-dimethylpyrimidin-5-yl]-2-methylphenyl]methoxy]-9H-fluoren-9-yl]acetate.
What is the SMILES notation for 2-[3-[[3-[2-(3-hydroxy-3-methylbutoxy)-4,6-dimethylpyrimidin-5-yl]-2-methylphenyl]methoxy]-9H-fluoren-9-yl]acetate?
The canonical SMILES for 2-[3-[[3-[2-(3-hydroxy-3-methylbutoxy)-4,6-dimethylpyrimidin-5-yl]-2-methylphenyl]methoxy]-9H-fluoren-9-yl]acetate is Cc1nc(OCCC(C)(C)O)nc(C)c1-c1cccc(COc2ccc3c(c2)-c2ccccc2C3CC(=O)[O-])c1C.
What is the InChIKey of 2-[3-[[3-[2-(3-hydroxy-3-methylbutoxy)-4,6-dimethylpyrimidin-5-yl]-2-methylphenyl]methoxy]-9H-fluoren-9-yl]acetate?
The InChIKey is GFGRKMCCEJGKNZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H36N2O5/c1-20-23(9-8-12-25(20)32-21(2)35-33(36-22(32)3)40-16-15-34(4,5)39)19-41-24-13-14-28-29(17-24)26-10-6-7-11-27(26)30(28)18-31(37)38/h6-14,17,30,39H,15-16,18-19H2,1-5H3,(H,37,38)/p-1.
What are the key properties of 2-[3-[[3-[2-(3-hydroxy-3-methylbutoxy)-4,6-dimethylpyrimidin-5-yl]-2-methylphenyl]methoxy]-9H-fluoren-9-yl]acetate?
2-[3-[[3-[2-(3-hydroxy-3-methylbutoxy)-4,6-dimethylpyrimidin-5-yl]-2-methylphenyl]methoxy]-9H-fluoren-9-yl]acetate has a molecular weight of 551.66 g/mol, XLogP of 5.44, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[3-[2-(3-hydroxy-3-methylbutoxy)-4,6-dimethylpyrimidin-5-yl]-2-methylphenyl]methoxy]-9H-fluoren-9-yl]acetate is sourced from PubChem (CID 58083028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).