tert-butyl 2-[4-[(1R,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]acetate

C35H36O4 — CID 167478416

IUPACtert-butyl 2-[4-[(1R,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]acetate
SMILESCC(C)(C)OC(=O)COc1ccc([C@@H]2c3ccc(OCc4ccccc4)cc3CC[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C35H36O4/c1-35(2,3)39-33(36)24-38-29-17-14-27(15-18-29)34-31(26-12-8-5-9-13-26)20-16-28-22-30(19-21-32(28)34)37-23-25-10-6-4-7-11-25/h4-15,17-19,21-22,31,34H,16,20,23-24H2,1-3H3/t31-,34+/m1/s1
InChIKeyCQEGGLJAGKKASH-FJQKOURKSA-N
MW520.67 g/mol
LogP7.85
Rot. Bonds8

About tert-butyl 2-[4-[(1R,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]acetate

tert-butyl 2-[4-[(1R,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]acetate (PubChem CID 167478416) has the molecular formula C35H36O4 and a molecular weight of 520.67 g/mol. Its IUPAC name is tert-butyl 2-[4-[(1R,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[(1R,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]acetate
PubChem CID167478416
Molecular FormulaC35H36O4
Molecular Weight520.67 g/mol
Exact Mass520.26
IUPAC Nametert-butyl 2-[4-[(1R,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]acetate
SMILESCC(C)(C)OC(=O)COc1ccc([C@@H]2c3ccc(OCc4ccccc4)cc3CC[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C35H36O4/c1-35(2,3)39-33(36)24-38-29-17-14-27(15-18-29)34-31(26-12-8-5-9-13-26)20-16-28-22-30(19-21-32(28)34)37-23-25-10-6-4-7-11-25/h4-15,17-19,21-22,31,34H,16,20,23-24H2,1-3H3/t31-,34+/m1/s1
InChIKeyCQEGGLJAGKKASH-FJQKOURKSA-N
XLogP7.85
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.67
LogP ≤ 57.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 2-[4-[(1R,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]acetate with MolForge

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Related Compounds

tert-butyl 4-[2-[4-[(1S,2R)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethoxy]butanoate
CID 160912532
methyl 4-oxo-5-[4-[(2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentanoate
CID 134579575
[4-[(1R)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl] acetate
CID 146587686
bromomethane;chloromethane;ethane;1-[4-(4-methylpentoxy)phenyl]-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalene
CID 142368175
5-[4-[(1R,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentane-1,3-diol
CID 134580274
[4-[(2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 142367521
4-[(2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]benzenecarboximidamide
CID 142367448
tert-butyl 4-[2-[4-[(1R,2S)-6-butoxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperidine-1-carboxylate
CID 134583005
[4-fluoro-1-[4-[(1R,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methanol
CID 134579644
5-[4-[(1R,2S)-2-(4-fluorophenyl)-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 134580043
[(2S,5R)-5-[[4-[(1R,2S)-6-[(2-methylpropan-2-yl)oxy]-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]methyl]oxolan-2-yl]methanol
CID 134579668
[4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl] trifluoromethanesulfonate
CID 164923584

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[(1R,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]acetate?
The IUPAC name of tert-butyl 2-[4-[(1R,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]acetate (CID 167478416) is tert-butyl 2-[4-[(1R,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]acetate.
What is the SMILES notation for tert-butyl 2-[4-[(1R,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]acetate?
The canonical SMILES for tert-butyl 2-[4-[(1R,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]acetate is CC(C)(C)OC(=O)COc1ccc([C@@H]2c3ccc(OCc4ccccc4)cc3CC[C@@H]2c2ccccc2)cc1.
What is the InChIKey of tert-butyl 2-[4-[(1R,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]acetate?
The InChIKey is CQEGGLJAGKKASH-FJQKOURKSA-N. The full InChI is InChI=1S/C35H36O4/c1-35(2,3)39-33(36)24-38-29-17-14-27(15-18-29)34-31(26-12-8-5-9-13-26)20-16-28-22-30(19-21-32(28)34)37-23-25-10-6-4-7-11-25/h4-15,17-19,21-22,31,34H,16,20,23-24H2,1-3H3/t31-,34+/m1/s1.
What are the key properties of tert-butyl 2-[4-[(1R,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]acetate?
tert-butyl 2-[4-[(1R,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]acetate has a molecular weight of 520.67 g/mol, XLogP of 7.85, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[(1R,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]acetate is sourced from PubChem (CID 167478416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).