tert-butyl 2-[3-[(1S)-1-[4-(1-adamantyl)phenoxy]-3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetate

C39H48O6 — CID 52953470

IUPACtert-butyl 2-[3-[(1S)-1-[4-(1-adamantyl)phenoxy]-3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetate
SMILESCOc1ccc(CC[C@H](Oc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c2cccc(OCC(=O)OC(C)(C)C)c2)cc1OC
InChIInChI=1S/C39H48O6/c1-38(2,3)45-37(40)25-43-33-8-6-7-30(21-33)34(15-9-26-10-16-35(41-4)36(20-26)42-5)44-32-13-11-31(12-14-32)39-22-27-17-28(23-39)19-29(18-27)24-39/h6-8,10-14,16,20-21,27-29,34H,9,15,17-19,22-25H2,1-5H3/t27?,28?,29?,34-,39?/m0/s1
InChIKeyCKMUNFWTSTXBOA-UKCRQKMYSA-N
MW612.81 g/mol
LogP8.65
Rot. Bonds12

About tert-butyl 2-[3-[(1S)-1-[4-(1-adamantyl)phenoxy]-3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetate

tert-butyl 2-[3-[(1S)-1-[4-(1-adamantyl)phenoxy]-3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetate (PubChem CID 52953470) has the molecular formula C39H48O6 and a molecular weight of 612.81 g/mol. Its IUPAC name is tert-butyl 2-[3-[(1S)-1-[4-(1-adamantyl)phenoxy]-3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-[(1S)-1-[4-(1-adamantyl)phenoxy]-3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetate
PubChem CID52953470
Molecular FormulaC39H48O6
Molecular Weight612.81 g/mol
Exact Mass612.35
IUPAC Nametert-butyl 2-[3-[(1S)-1-[4-(1-adamantyl)phenoxy]-3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetate
SMILESCOc1ccc(CC[C@H](Oc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c2cccc(OCC(=O)OC(C)(C)C)c2)cc1OC
InChIInChI=1S/C39H48O6/c1-38(2,3)45-37(40)25-43-33-8-6-7-30(21-33)34(15-9-26-10-16-35(41-4)36(20-26)42-5)44-32-13-11-31(12-14-32)39-22-27-17-28(23-39)19-29(18-27)24-39/h6-8,10-14,16,20-21,27-29,34H,9,15,17-19,22-25H2,1-5H3/t27?,28?,29?,34-,39?/m0/s1
InChIKeyCKMUNFWTSTXBOA-UKCRQKMYSA-N
XLogP8.65
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.81
LogP ≤ 58.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-[3-[(1S)-1-[4-(1-adamantyl)phenoxy]-3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetate with MolForge

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Related Compounds

tert-butyl 2-[3-[1-hydroxy-3-(4-methoxy-3-methylphenyl)propyl]phenoxy]acetate
CID 123648817
tert-butyl 2-[3-(3,4-dimethoxyphenyl)phenoxy]acetate
CID 67720502
1-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-hydroxypropyl]phenoxy]propan-2-one
CID 58679729
tert-butyl 2-[3-[3-(2-fluoro-4,5-dimethoxyphenyl)-1-hydroxypropyl]phenoxy]acetate
CID 146315607
2-[3-[(3S)-5-(3,4-dimethoxyphenyl)-1-oxo-1-[(2S)-piperidin-2-yl]pentan-3-yl]phenoxy]acetic acid
CID 170059119
tert-butyl 2-[3-[3-(3,4-dimethoxyphenyl)propanoyl]-4-fluorophenoxy]acetate
CID 146315490
[3-(3,4-dimethoxyphenyl)-1-[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate
CID 59042424
tert-butyl 2-[[5-[3-(3,4-dimethoxyphenyl)propyl]-3-pyridinyl]oxy]acetate
CID 167288187
[(1R)-3-(3-methoxy-4-methylphenyl)-1-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carboxylate
CID 158132980
2-[3-[3-(3,4-dimethoxyphenyl)-1-hydroxypropyl]phenoxy]-3,3-dimethylbutanoic acid
CID 134324395
2-[3-[3-(3,4-dimethoxyphenyl)-1-[(2S)-1-[2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid
CID 54461794
acetylene;2-[3-[1-[1-(2-cyclohexylacetyl)piperidine-2-carbonyl]oxy-3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetic acid;ethane;2-hydroxybenzamide
CID 144808960

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[(1S)-1-[4-(1-adamantyl)phenoxy]-3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetate?
The IUPAC name of tert-butyl 2-[3-[(1S)-1-[4-(1-adamantyl)phenoxy]-3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetate (CID 52953470) is tert-butyl 2-[3-[(1S)-1-[4-(1-adamantyl)phenoxy]-3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetate.
What is the SMILES notation for tert-butyl 2-[3-[(1S)-1-[4-(1-adamantyl)phenoxy]-3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetate?
The canonical SMILES for tert-butyl 2-[3-[(1S)-1-[4-(1-adamantyl)phenoxy]-3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetate is COc1ccc(CC[C@H](Oc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c2cccc(OCC(=O)OC(C)(C)C)c2)cc1OC.
What is the InChIKey of tert-butyl 2-[3-[(1S)-1-[4-(1-adamantyl)phenoxy]-3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetate?
The InChIKey is CKMUNFWTSTXBOA-UKCRQKMYSA-N. The full InChI is InChI=1S/C39H48O6/c1-38(2,3)45-37(40)25-43-33-8-6-7-30(21-33)34(15-9-26-10-16-35(41-4)36(20-26)42-5)44-32-13-11-31(12-14-32)39-22-27-17-28(23-39)19-29(18-27)24-39/h6-8,10-14,16,20-21,27-29,34H,9,15,17-19,22-25H2,1-5H3/t27?,28?,29?,34-,39?/m0/s1.
What are the key properties of tert-butyl 2-[3-[(1S)-1-[4-(1-adamantyl)phenoxy]-3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetate?
tert-butyl 2-[3-[(1S)-1-[4-(1-adamantyl)phenoxy]-3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetate has a molecular weight of 612.81 g/mol, XLogP of 8.65, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-[(1S)-1-[4-(1-adamantyl)phenoxy]-3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetate is sourced from PubChem (CID 52953470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).