bromomethane;chloromethane;ethane;1-[4-(4-methylpentoxy)phenyl]-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalene

C43H62BrClO2 — CID 142368175

IUPACbromomethane;chloromethane;ethane;1-[4-(4-methylpentoxy)phenyl]-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalene
SMILESCBr.CC.CC.CC.CC(C)CCCOc1ccc(C2c3ccc(OCc4ccccc4)cc3CCC2c2ccccc2)cc1.CCl
InChIInChI=1S/C35H38O2.3C2H6.CH3Br.CH3Cl/c1-26(2)10-9-23-36-31-18-15-29(16-19-31)35-33(28-13-7-4-8-14-28)21-17-30-24-32(20-22-34(30)35)37-25-27-11-5-3-6-12-27;5*1-2/h3-8,11-16,18-20,22,24,26,33,35H,9-10,17,21,23,25H2,1-2H3;3*1-2H3;2*1H3
InChIKeyUYRZWNJEPAWYIW-UHFFFAOYSA-N
MW726.32 g/mol
LogP13.89
Rot. Bonds10

About bromomethane;chloromethane;ethane;1-[4-(4-methylpentoxy)phenyl]-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalene

bromomethane;chloromethane;ethane;1-[4-(4-methylpentoxy)phenyl]-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalene (PubChem CID 142368175) has the molecular formula C43H62BrClO2 and a molecular weight of 726.32 g/mol. Its IUPAC name is bromomethane;chloromethane;ethane;1-[4-(4-methylpentoxy)phenyl]-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Namebromomethane;chloromethane;ethane;1-[4-(4-methylpentoxy)phenyl]-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalene
PubChem CID142368175
Molecular FormulaC43H62BrClO2
Molecular Weight726.32 g/mol
Exact Mass724.36
IUPAC Namebromomethane;chloromethane;ethane;1-[4-(4-methylpentoxy)phenyl]-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalene
SMILESCBr.CC.CC.CC.CC(C)CCCOc1ccc(C2c3ccc(OCc4ccccc4)cc3CCC2c2ccccc2)cc1.CCl
InChIInChI=1S/C35H38O2.3C2H6.CH3Br.CH3Cl/c1-26(2)10-9-23-36-31-18-15-29(16-19-31)35-33(28-13-7-4-8-14-28)21-17-30-24-32(20-22-34(30)35)37-25-27-11-5-3-6-12-27;5*1-2/h3-8,11-16,18-20,22,24,26,33,35H,9-10,17,21,23,25H2,1-2H3;3*1-2H3;2*1H3
InChIKeyUYRZWNJEPAWYIW-UHFFFAOYSA-N
XLogP13.89
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.32
LogP ≤ 513.89
H-Bond Donors ≤ 50
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

5-[4-[(1R,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentane-1,3-diol
CID 134580274
[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
tert-butyl 2-[4-[(1R,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]acetate
CID 167478416
1-bromo-5-[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentan-2-ol
CID 159211827
[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
methyl 4-oxo-5-[4-[(2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentanoate
CID 134579575
4-[(2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]benzenecarboximidamide
CID 142367448
[4-fluoro-1-[4-[(1R,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methanol
CID 134579644
2-[4-[4-[2-(4-fluorophenyl)-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]oxyethanol
CID 134580068
[3-[[4-[(1R,2S)-6-(2-methylpropoxy)-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]methyl]cyclobutyl]methanol
CID 142367375
4-[4-(4-chlorobutoxy)phenyl]-3-phenyl-7-phenylmethoxy-3,4-dihydro-2H-chromene
CID 18355547

Frequently Asked Questions

What is the IUPAC name of bromomethane;chloromethane;ethane;1-[4-(4-methylpentoxy)phenyl]-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of bromomethane;chloromethane;ethane;1-[4-(4-methylpentoxy)phenyl]-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalene (CID 142368175) is bromomethane;chloromethane;ethane;1-[4-(4-methylpentoxy)phenyl]-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for bromomethane;chloromethane;ethane;1-[4-(4-methylpentoxy)phenyl]-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for bromomethane;chloromethane;ethane;1-[4-(4-methylpentoxy)phenyl]-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalene is CBr.CC.CC.CC.CC(C)CCCOc1ccc(C2c3ccc(OCc4ccccc4)cc3CCC2c2ccccc2)cc1.CCl.
What is the InChIKey of bromomethane;chloromethane;ethane;1-[4-(4-methylpentoxy)phenyl]-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalene?
The InChIKey is UYRZWNJEPAWYIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38O2.3C2H6.CH3Br.CH3Cl/c1-26(2)10-9-23-36-31-18-15-29(16-19-31)35-33(28-13-7-4-8-14-28)21-17-30-24-32(20-22-34(30)35)37-25-27-11-5-3-6-12-27;5*1-2/h3-8,11-16,18-20,22,24,26,33,35H,9-10,17,21,23,25H2,1-2H3;3*1-2H3;2*1H3.
What are the key properties of bromomethane;chloromethane;ethane;1-[4-(4-methylpentoxy)phenyl]-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalene?
bromomethane;chloromethane;ethane;1-[4-(4-methylpentoxy)phenyl]-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalene has a molecular weight of 726.32 g/mol, XLogP of 13.89, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bromomethane;chloromethane;ethane;1-[4-(4-methylpentoxy)phenyl]-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 142368175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).