2-[3-[4-[(1R,2R)-2-cyclohexa-2,4-dien-1-yl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclobutyl]oxyethanol

C35H38O4 — CID 163975376

IUPAC2-[3-[4-[(1R,2R)-2-cyclohexa-2,4-dien-1-yl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclobutyl]oxyethanol
SMILESOCCOC1CC(Oc2ccc([C@@H]3c4ccc(OCc5ccccc5)cc4CC[C@@H]3C3C=CC=CC3)cc2)C1
InChIInChI=1S/C35H38O4/c36-19-20-37-31-22-32(23-31)39-29-14-11-27(12-15-29)35-33(26-9-5-2-6-10-26)17-13-28-21-30(16-18-34(28)35)38-24-25-7-3-1-4-8-25/h1-9,11-12,14-16,18,21,26,31-33,35-36H,10,13,17,19-20,22-24H2/t26?,31?,32?,33-,35+/m1/s1
InChIKeySTQGMMIDTFNWDI-HCYYIUGPSA-N
MW522.69 g/mol
LogP7.01
Rot. Bonds10

About 2-[3-[4-[(1R,2R)-2-cyclohexa-2,4-dien-1-yl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclobutyl]oxyethanol

2-[3-[4-[(1R,2R)-2-cyclohexa-2,4-dien-1-yl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclobutyl]oxyethanol (PubChem CID 163975376) has the molecular formula C35H38O4 and a molecular weight of 522.69 g/mol. Its IUPAC name is 2-[3-[4-[(1R,2R)-2-cyclohexa-2,4-dien-1-yl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclobutyl]oxyethanol.

Molecular Properties

Compound Name2-[3-[4-[(1R,2R)-2-cyclohexa-2,4-dien-1-yl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclobutyl]oxyethanol
PubChem CID163975376
Molecular FormulaC35H38O4
Molecular Weight522.69 g/mol
Exact Mass522.28
IUPAC Name2-[3-[4-[(1R,2R)-2-cyclohexa-2,4-dien-1-yl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclobutyl]oxyethanol
SMILESOCCOC1CC(Oc2ccc([C@@H]3c4ccc(OCc5ccccc5)cc4CC[C@@H]3C3C=CC=CC3)cc2)C1
InChIInChI=1S/C35H38O4/c36-19-20-37-31-22-32(23-31)39-29-14-11-27(12-15-29)35-33(26-9-5-2-6-10-26)17-13-28-21-30(16-18-34(28)35)38-24-25-7-3-1-4-8-25/h1-9,11-12,14-16,18,21,26,31-33,35-36H,10,13,17,19-20,22-24H2/t26?,31?,32?,33-,35+/m1/s1
InChIKeySTQGMMIDTFNWDI-HCYYIUGPSA-N
XLogP7.01
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.69
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[3-[4-[(1R,2R)-2-cyclohexa-2,4-dien-1-yl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclobutyl]oxyethanol with MolForge

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Related Compounds

2-[4-[4-[2-(4-fluorophenyl)-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]oxyethanol
CID 134580068
(5R,6R)-6-cyclohexa-2,4-dien-1-yl-5-[4-(2,2-diethoxyethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 155031488
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
5-[4-[(1R,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentane-1,3-diol
CID 134580274
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-[[(13S)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]ethanol
CID 22858087
[4-[(1R)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl] acetate
CID 146587686
(8R,9S,13S,14S)-16-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 90808021
tert-butyl 2-[4-[(1R,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]acetate
CID 167478416
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
(8S,9R,13R,14R)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene
CID 131700269

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[(1R,2R)-2-cyclohexa-2,4-dien-1-yl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclobutyl]oxyethanol?
The IUPAC name of 2-[3-[4-[(1R,2R)-2-cyclohexa-2,4-dien-1-yl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclobutyl]oxyethanol (CID 163975376) is 2-[3-[4-[(1R,2R)-2-cyclohexa-2,4-dien-1-yl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclobutyl]oxyethanol.
What is the SMILES notation for 2-[3-[4-[(1R,2R)-2-cyclohexa-2,4-dien-1-yl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclobutyl]oxyethanol?
The canonical SMILES for 2-[3-[4-[(1R,2R)-2-cyclohexa-2,4-dien-1-yl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclobutyl]oxyethanol is OCCOC1CC(Oc2ccc([C@@H]3c4ccc(OCc5ccccc5)cc4CC[C@@H]3C3C=CC=CC3)cc2)C1.
What is the InChIKey of 2-[3-[4-[(1R,2R)-2-cyclohexa-2,4-dien-1-yl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclobutyl]oxyethanol?
The InChIKey is STQGMMIDTFNWDI-HCYYIUGPSA-N. The full InChI is InChI=1S/C35H38O4/c36-19-20-37-31-22-32(23-31)39-29-14-11-27(12-15-29)35-33(26-9-5-2-6-10-26)17-13-28-21-30(16-18-34(28)35)38-24-25-7-3-1-4-8-25/h1-9,11-12,14-16,18,21,26,31-33,35-36H,10,13,17,19-20,22-24H2/t26?,31?,32?,33-,35+/m1/s1.
What are the key properties of 2-[3-[4-[(1R,2R)-2-cyclohexa-2,4-dien-1-yl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclobutyl]oxyethanol?
2-[3-[4-[(1R,2R)-2-cyclohexa-2,4-dien-1-yl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclobutyl]oxyethanol has a molecular weight of 522.69 g/mol, XLogP of 7.01, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[(1R,2R)-2-cyclohexa-2,4-dien-1-yl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclobutyl]oxyethanol is sourced from PubChem (CID 163975376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).