2-[(3-bromo-4-methoxyphenyl)methyl]-1-chloro-1,2,3,4-tetrahydronaphthalene

C18H18BrClO — CID 63460223

IUPAC2-[(3-bromo-4-methoxyphenyl)methyl]-1-chloro-1,2,3,4-tetrahydronaphthalene
SMILESCOc1ccc(CC2CCc3ccccc3C2Cl)cc1Br
InChIInChI=1S/C18H18BrClO/c1-21-17-9-6-12(11-16(17)19)10-14-8-7-13-4-2-3-5-15(13)18(14)20/h2-6,9,11,14,18H,7-8,10H2,1H3
InChIKeyWEMQYAZVSLWZCH-UHFFFAOYSA-N
MW365.70 g/mol
LogP5.54
Rot. Bonds3

About 2-[(3-bromo-4-methoxyphenyl)methyl]-1-chloro-1,2,3,4-tetrahydronaphthalene

2-[(3-bromo-4-methoxyphenyl)methyl]-1-chloro-1,2,3,4-tetrahydronaphthalene (PubChem CID 63460223) has the molecular formula C18H18BrClO and a molecular weight of 365.70 g/mol. Its IUPAC name is 2-[(3-bromo-4-methoxyphenyl)methyl]-1-chloro-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name2-[(3-bromo-4-methoxyphenyl)methyl]-1-chloro-1,2,3,4-tetrahydronaphthalene
PubChem CID63460223
Molecular FormulaC18H18BrClO
Molecular Weight365.70 g/mol
Exact Mass364.02
IUPAC Name2-[(3-bromo-4-methoxyphenyl)methyl]-1-chloro-1,2,3,4-tetrahydronaphthalene
SMILESCOc1ccc(CC2CCc3ccccc3C2Cl)cc1Br
InChIInChI=1S/C18H18BrClO/c1-21-17-9-6-12(11-16(17)19)10-14-8-7-13-4-2-3-5-15(13)18(14)20/h2-6,9,11,14,18H,7-8,10H2,1H3
InChIKeyWEMQYAZVSLWZCH-UHFFFAOYSA-N
XLogP5.54
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.70
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-2-[(5-chloro-2-methoxyphenyl)methyl]-1,2,3,4-tetrahydronaphthalene
CID 63459141
2-[(2-bromo-5-methoxyphenyl)methyl]-1-chloro-1,2,3,4-tetrahydronaphthalene
CID 65327001
1-chloro-2-[(3-nitrophenyl)methyl]-1,2,3,4-tetrahydronaphthalene
CID 63459139
4-[(3-bromo-4-methoxyphenyl)methyl]cyclohexan-1-one
CID 83262616
1-chloro-2-propyl-1,2,3,4-tetrahydronaphthalene
CID 63460579
1-[(3-bromo-4-methoxyphenyl)methyl]-3-chlorocycloheptane
CID 64507965
1-chloro-2-[(2,5-dimethylphenyl)methyl]-1,2,3,4-tetrahydronaphthalene
CID 63459508
2-[(3-bromo-4-methoxyphenyl)methyl]azetidine
CID 84708784
1-chloro-2-[(2-chloro-4-methylphenyl)methyl]-1,2,3,4-tetrahydronaphthalene
CID 106869188
1-chloro-2-(2-methylpropyl)-1,2,3,4-tetrahydronaphthalene
CID 63460578
2-[(3-bromo-4-methoxyphenyl)methyl]cyclobutane-1-carboxylic acid
CID 81008346
2-bromo-4-[(3-chlorocyclopenten-1-yl)methyl]-1-methoxybenzene
CID 65176044

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-methoxyphenyl)methyl]-1-chloro-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 2-[(3-bromo-4-methoxyphenyl)methyl]-1-chloro-1,2,3,4-tetrahydronaphthalene (CID 63460223) is 2-[(3-bromo-4-methoxyphenyl)methyl]-1-chloro-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 2-[(3-bromo-4-methoxyphenyl)methyl]-1-chloro-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 2-[(3-bromo-4-methoxyphenyl)methyl]-1-chloro-1,2,3,4-tetrahydronaphthalene is COc1ccc(CC2CCc3ccccc3C2Cl)cc1Br.
What is the InChIKey of 2-[(3-bromo-4-methoxyphenyl)methyl]-1-chloro-1,2,3,4-tetrahydronaphthalene?
The InChIKey is WEMQYAZVSLWZCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrClO/c1-21-17-9-6-12(11-16(17)19)10-14-8-7-13-4-2-3-5-15(13)18(14)20/h2-6,9,11,14,18H,7-8,10H2,1H3.
What are the key properties of 2-[(3-bromo-4-methoxyphenyl)methyl]-1-chloro-1,2,3,4-tetrahydronaphthalene?
2-[(3-bromo-4-methoxyphenyl)methyl]-1-chloro-1,2,3,4-tetrahydronaphthalene has a molecular weight of 365.70 g/mol, XLogP of 5.54, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-methoxyphenyl)methyl]-1-chloro-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 63460223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).