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

C39H44O5 — CID 160912532

IUPACtert-butyl 4-[2-[4-[(1S,2R)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethoxy]butanoate
SMILESCC(C)(C)OC(=O)CCCOCCOc1ccc([C@H]2c3ccc(OCc4ccccc4)cc3CC[C@H]2c2ccccc2)cc1
InChIInChI=1S/C39H44O5/c1-39(2,3)44-37(40)15-10-24-41-25-26-42-33-19-16-31(17-20-33)38-35(30-13-8-5-9-14-30)22-18-32-27-34(21-23-36(32)38)43-28-29-11-6-4-7-12-29/h4-9,11-14,16-17,19-21,23,27,35,38H,10,15,18,22,24-26,28H2,1-3H3/t35-,38+/m0/s1
InChIKeyZQQZAXXFTPUSPQ-ZGAWMTGXSA-N
MW592.78 g/mol
LogP8.64
Rot. Bonds13

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

tert-butyl 4-[2-[4-[(1S,2R)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethoxy]butanoate (PubChem CID 160912532) has the molecular formula C39H44O5 and a molecular weight of 592.78 g/mol. Its IUPAC name is tert-butyl 4-[2-[4-[(1S,2R)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethoxy]butanoate.

Molecular Properties

Compound Nametert-butyl 4-[2-[4-[(1S,2R)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethoxy]butanoate
PubChem CID160912532
Molecular FormulaC39H44O5
Molecular Weight592.78 g/mol
Exact Mass592.32
IUPAC Nametert-butyl 4-[2-[4-[(1S,2R)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethoxy]butanoate
SMILESCC(C)(C)OC(=O)CCCOCCOc1ccc([C@H]2c3ccc(OCc4ccccc4)cc3CC[C@H]2c2ccccc2)cc1
InChIInChI=1S/C39H44O5/c1-39(2,3)44-37(40)15-10-24-41-25-26-42-33-19-16-31(17-20-33)38-35(30-13-8-5-9-14-30)22-18-32-27-34(21-23-36(32)38)43-28-29-11-6-4-7-12-29/h4-9,11-14,16-17,19-21,23,27,35,38H,10,15,18,22,24-26,28H2,1-3H3/t35-,38+/m0/s1
InChIKeyZQQZAXXFTPUSPQ-ZGAWMTGXSA-N
XLogP8.64
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.78
LogP ≤ 58.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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
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
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-[(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 (4S)-5-amino-4-[6-[3-[3-[4-[(1R,2R)-2-cyclohexa-2,4-dien-1-yl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]propoxy]propoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 134579902
4-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]butanal
CID 134582383
ethyl 3-hydroxy-3-methyl-5-[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentanoate
CID 159195269
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[4-[(1S,2R)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethoxy]butanoate?
The IUPAC name of tert-butyl 4-[2-[4-[(1S,2R)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethoxy]butanoate (CID 160912532) is tert-butyl 4-[2-[4-[(1S,2R)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethoxy]butanoate.
What is the SMILES notation for tert-butyl 4-[2-[4-[(1S,2R)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethoxy]butanoate?
The canonical SMILES for tert-butyl 4-[2-[4-[(1S,2R)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethoxy]butanoate is CC(C)(C)OC(=O)CCCOCCOc1ccc([C@H]2c3ccc(OCc4ccccc4)cc3CC[C@H]2c2ccccc2)cc1.
What is the InChIKey of tert-butyl 4-[2-[4-[(1S,2R)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethoxy]butanoate?
The InChIKey is ZQQZAXXFTPUSPQ-ZGAWMTGXSA-N. The full InChI is InChI=1S/C39H44O5/c1-39(2,3)44-37(40)15-10-24-41-25-26-42-33-19-16-31(17-20-33)38-35(30-13-8-5-9-14-30)22-18-32-27-34(21-23-36(32)38)43-28-29-11-6-4-7-12-29/h4-9,11-14,16-17,19-21,23,27,35,38H,10,15,18,22,24-26,28H2,1-3H3/t35-,38+/m0/s1.
What are the key properties of tert-butyl 4-[2-[4-[(1S,2R)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethoxy]butanoate?
tert-butyl 4-[2-[4-[(1S,2R)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethoxy]butanoate has a molecular weight of 592.78 g/mol, XLogP of 8.64, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[4-[(1S,2R)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethoxy]butanoate is sourced from PubChem (CID 160912532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).