3-bromo-4-(4-methoxysulfanylphenyl)-7-phenylmethoxy-1,2-dihydronaphthalene

C24H21BrO2S — CID 134579928

IUPAC3-bromo-4-(4-methoxysulfanylphenyl)-7-phenylmethoxy-1,2-dihydronaphthalene
SMILESCOSc1ccc(C2=C(Br)CCc3cc(OCc4ccccc4)ccc32)cc1
InChIInChI=1S/C24H21BrO2S/c1-26-28-21-11-7-18(8-12-21)24-22-13-10-20(15-19(22)9-14-23(24)25)27-16-17-5-3-2-4-6-17/h2-8,10-13,15H,9,14,16H2,1H3
InChIKeyAIWRZGUBLKEFBW-UHFFFAOYSA-N
MW453.40 g/mol
LogP7.02
Rot. Bonds6

About 3-bromo-4-(4-methoxysulfanylphenyl)-7-phenylmethoxy-1,2-dihydronaphthalene

3-bromo-4-(4-methoxysulfanylphenyl)-7-phenylmethoxy-1,2-dihydronaphthalene (PubChem CID 134579928) has the molecular formula C24H21BrO2S and a molecular weight of 453.40 g/mol. Its IUPAC name is 3-bromo-4-(4-methoxysulfanylphenyl)-7-phenylmethoxy-1,2-dihydronaphthalene.

Molecular Properties

Compound Name3-bromo-4-(4-methoxysulfanylphenyl)-7-phenylmethoxy-1,2-dihydronaphthalene
PubChem CID134579928
Molecular FormulaC24H21BrO2S
Molecular Weight453.40 g/mol
Exact Mass452.04
IUPAC Name3-bromo-4-(4-methoxysulfanylphenyl)-7-phenylmethoxy-1,2-dihydronaphthalene
SMILESCOSc1ccc(C2=C(Br)CCc3cc(OCc4ccccc4)ccc32)cc1
InChIInChI=1S/C24H21BrO2S/c1-26-28-21-11-7-18(8-12-21)24-22-13-10-20(15-19(22)9-14-23(24)25)27-16-17-5-3-2-4-6-17/h2-8,10-13,15H,9,14,16H2,1H3
InChIKeyAIWRZGUBLKEFBW-UHFFFAOYSA-N
XLogP7.02
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.40
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(2-bromo-6-phenylmethoxy-3,4-dihydronaphthalen-1-yl)-3-methoxyphenyl]piperazine
CID 177318989
1-[2-[4-(2-bromo-6-methoxy-7-phenylmethoxy-3,4-dihydronaphthalen-1-yl)phenoxy]ethyl]pyrrole
CID 141041248
4-(dimethoxymethyl)-1-[4-(2-methyl-6-phenylmethoxy-3,4-dihydronaphthalen-1-yl)phenyl]piperidine
CID 170706291
4-(dimethoxymethyl)-1-[4-(2-phenyl-6-phenylmethoxy-3,4-dihydronaphthalen-1-yl)phenyl]piperidine
CID 134562587
4-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]-3-phenyl-7-phenylmethoxy-1,2-dihydronaphthalene
CID 154638177
4-methyl-7-phenylmethoxy-1,2-dihydronaphthalene
CID 23121671
7-[4-(2-bromo-6-phenylmethoxy-3,4-dihydronaphthalen-1-yl)-3-methoxyphenyl]-2-(dimethoxymethyl)-7-azaspiro[3.5]nonane
CID 170729147
2-bromo-4-methoxy-1-(4-phenylmethoxyphenyl)benzene
CID 91451800
1-methyl-6-phenylmethoxy-3,4-dihydronaphthalene-2-carbaldehyde
CID 23121517
methyl (2E)-2-(5-phenylmethoxy-2,3-dihydroinden-1-ylidene)acetate
CID 59590801
4-[1-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-6-phenylmethoxy-3,4-dihydronaphthalen-2-yl]pyridine
CID 170706322
7-methoxy-4-(4-methoxyphenyl)-3-phenylsulfanyl-1,2-dihydronaphthalene
CID 11689312

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(4-methoxysulfanylphenyl)-7-phenylmethoxy-1,2-dihydronaphthalene?
The IUPAC name of 3-bromo-4-(4-methoxysulfanylphenyl)-7-phenylmethoxy-1,2-dihydronaphthalene (CID 134579928) is 3-bromo-4-(4-methoxysulfanylphenyl)-7-phenylmethoxy-1,2-dihydronaphthalene.
What is the SMILES notation for 3-bromo-4-(4-methoxysulfanylphenyl)-7-phenylmethoxy-1,2-dihydronaphthalene?
The canonical SMILES for 3-bromo-4-(4-methoxysulfanylphenyl)-7-phenylmethoxy-1,2-dihydronaphthalene is COSc1ccc(C2=C(Br)CCc3cc(OCc4ccccc4)ccc32)cc1.
What is the InChIKey of 3-bromo-4-(4-methoxysulfanylphenyl)-7-phenylmethoxy-1,2-dihydronaphthalene?
The InChIKey is AIWRZGUBLKEFBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrO2S/c1-26-28-21-11-7-18(8-12-21)24-22-13-10-20(15-19(22)9-14-23(24)25)27-16-17-5-3-2-4-6-17/h2-8,10-13,15H,9,14,16H2,1H3.
What are the key properties of 3-bromo-4-(4-methoxysulfanylphenyl)-7-phenylmethoxy-1,2-dihydronaphthalene?
3-bromo-4-(4-methoxysulfanylphenyl)-7-phenylmethoxy-1,2-dihydronaphthalene has a molecular weight of 453.40 g/mol, XLogP of 7.02, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(4-methoxysulfanylphenyl)-7-phenylmethoxy-1,2-dihydronaphthalene is sourced from PubChem (CID 134579928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).