methyl 4-oxo-5-[4-[(2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentanoate

C35H34O5 — CID 134579575

IUPACmethyl 4-oxo-5-[4-[(2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentanoate
SMILESCOC(=O)CCC(=O)COc1ccc(C2c3ccc(OCc4ccccc4)cc3CC[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C35H34O5/c1-38-34(37)21-15-29(36)24-40-30-16-12-27(13-17-30)35-32(26-10-6-3-7-11-26)19-14-28-22-31(18-20-33(28)35)39-23-25-8-4-2-5-9-25/h2-13,16-18,20,22,32,35H,14-15,19,21,23-24H2,1H3/t32-,35?/m1/s1
InChIKeyOIQIEYMUPQESNW-WXZYJURRSA-N
MW534.65 g/mol
LogP7.03
Rot. Bonds11

About methyl 4-oxo-5-[4-[(2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentanoate

methyl 4-oxo-5-[4-[(2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentanoate (PubChem CID 134579575) has the molecular formula C35H34O5 and a molecular weight of 534.65 g/mol. Its IUPAC name is methyl 4-oxo-5-[4-[(2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentanoate.

Molecular Properties

Compound Namemethyl 4-oxo-5-[4-[(2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentanoate
PubChem CID134579575
Molecular FormulaC35H34O5
Molecular Weight534.65 g/mol
Exact Mass534.24
IUPAC Namemethyl 4-oxo-5-[4-[(2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentanoate
SMILESCOC(=O)CCC(=O)COc1ccc(C2c3ccc(OCc4ccccc4)cc3CC[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C35H34O5/c1-38-34(37)21-15-29(36)24-40-30-16-12-27(13-17-30)35-32(26-10-6-3-7-11-26)19-14-28-22-31(18-20-33(28)35)39-23-25-8-4-2-5-9-25/h2-13,16-18,20,22,32,35H,14-15,19,21,23-24H2,1H3/t32-,35?/m1/s1
InChIKeyOIQIEYMUPQESNW-WXZYJURRSA-N
XLogP7.03
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.65
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-oxo-5-[4-[(2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentanoate with MolForge

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Related Compounds

tert-butyl 2-[4-[(1R,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]acetate
CID 167478416
[4-[(1R)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl] acetate
CID 146587686
tert-butyl 4-[2-[4-[(1S,2R)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethoxy]butanoate
CID 160912532
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]benzenecarboximidamide
CID 142367448
bromomethane;chloromethane;ethane;1-[4-(4-methylpentoxy)phenyl]-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalene
CID 142368175
[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-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
2-[4-[4-[2-(4-fluorophenyl)-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]oxyethanol
CID 134580068
fluoromethane;1-[4-[(2S)-2-(4-fluorophenyl)-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-4-methylidenepiperidine;methane
CID 142368158
4-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]butanal
CID 134582383

Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-5-[4-[(2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentanoate?
The IUPAC name of methyl 4-oxo-5-[4-[(2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentanoate (CID 134579575) is methyl 4-oxo-5-[4-[(2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentanoate.
What is the SMILES notation for methyl 4-oxo-5-[4-[(2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentanoate?
The canonical SMILES for methyl 4-oxo-5-[4-[(2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentanoate is COC(=O)CCC(=O)COc1ccc(C2c3ccc(OCc4ccccc4)cc3CC[C@@H]2c2ccccc2)cc1.
What is the InChIKey of methyl 4-oxo-5-[4-[(2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentanoate?
The InChIKey is OIQIEYMUPQESNW-WXZYJURRSA-N. The full InChI is InChI=1S/C35H34O5/c1-38-34(37)21-15-29(36)24-40-30-16-12-27(13-17-30)35-32(26-10-6-3-7-11-26)19-14-28-22-31(18-20-33(28)35)39-23-25-8-4-2-5-9-25/h2-13,16-18,20,22,32,35H,14-15,19,21,23-24H2,1H3/t32-,35?/m1/s1.
What are the key properties of methyl 4-oxo-5-[4-[(2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentanoate?
methyl 4-oxo-5-[4-[(2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentanoate has a molecular weight of 534.65 g/mol, XLogP of 7.03, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-5-[4-[(2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentanoate is sourced from PubChem (CID 134579575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).