1-bromo-5-[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentan-2-ol

C28H31BrO2 — CID 159211827

IUPAC1-bromo-5-[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentan-2-ol
SMILESCc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(OCCCC(O)CBr)cc1
InChIInChI=1S/C28H31BrO2/c1-20-9-15-27-23(18-20)12-16-26(21-6-3-2-4-7-21)28(27)22-10-13-25(14-11-22)31-17-5-8-24(30)19-29/h2-4,6-7,9-11,13-15,18,24,26,28,30H,5,8,12,16-17,19H2,1H3/t24?,26-,28+/m1/s1
InChIKeyJZNTWHPSEANCAI-FKJWPSLMSA-N
MW479.46 g/mol
LogP6.77
Rot. Bonds8

About 1-bromo-5-[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentan-2-ol

1-bromo-5-[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentan-2-ol (PubChem CID 159211827) has the molecular formula C28H31BrO2 and a molecular weight of 479.46 g/mol. Its IUPAC name is 1-bromo-5-[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentan-2-ol.

Molecular Properties

Compound Name1-bromo-5-[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentan-2-ol
PubChem CID159211827
Molecular FormulaC28H31BrO2
Molecular Weight479.46 g/mol
Exact Mass478.15
IUPAC Name1-bromo-5-[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentan-2-ol
SMILESCc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(OCCCC(O)CBr)cc1
InChIInChI=1S/C28H31BrO2/c1-20-9-15-27-23(18-20)12-16-26(21-6-3-2-4-7-21)28(27)22-10-13-25(14-11-22)31-17-5-8-24(30)19-29/h2-4,6-7,9-11,13-15,18,24,26,28,30H,5,8,12,16-17,19H2,1H3/t24?,26-,28+/m1/s1
InChIKeyJZNTWHPSEANCAI-FKJWPSLMSA-N
XLogP6.77
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.46
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

bromomethane;chloromethane;ethane;1-[4-(4-methylpentoxy)phenyl]-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalene
CID 142368175
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-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentane-1,3-diol
CID 134580274
4-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]butanal
CID 134582383
2-[3-[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclobutylidene]acetic acid
CID 158870412
(5R,6S)-5-[4-(2,2-diethoxyethoxy)phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol
CID 134562590
(5S,6S)-6-phenyl-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 10527520
1-[2-[4-[(1R,2R)-6-methoxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]pyrrolidine
CID 12018054
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
(5R,6S)-5-[4-[3-(5,8-dioxaspiro[3.4]octan-2-yl)propoxy]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol
CID 134582883
6,6,6-trifluoro-5-[4-[(1R,2S)-6-[(2-methylpropan-2-yl)oxy]-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]hexan-1-ol
CID 177300031
(5R)-6-phenyl-5-[4-(2-piperazin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 155031736

Frequently Asked Questions

What is the IUPAC name of 1-bromo-5-[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentan-2-ol?
The IUPAC name of 1-bromo-5-[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentan-2-ol (CID 159211827) is 1-bromo-5-[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentan-2-ol.
What is the SMILES notation for 1-bromo-5-[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentan-2-ol?
The canonical SMILES for 1-bromo-5-[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentan-2-ol is Cc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(OCCCC(O)CBr)cc1.
What is the InChIKey of 1-bromo-5-[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentan-2-ol?
The InChIKey is JZNTWHPSEANCAI-FKJWPSLMSA-N. The full InChI is InChI=1S/C28H31BrO2/c1-20-9-15-27-23(18-20)12-16-26(21-6-3-2-4-7-21)28(27)22-10-13-25(14-11-22)31-17-5-8-24(30)19-29/h2-4,6-7,9-11,13-15,18,24,26,28,30H,5,8,12,16-17,19H2,1H3/t24?,26-,28+/m1/s1.
What are the key properties of 1-bromo-5-[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentan-2-ol?
1-bromo-5-[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentan-2-ol has a molecular weight of 479.46 g/mol, XLogP of 6.77, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-5-[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentan-2-ol is sourced from PubChem (CID 159211827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).