2-[(2-bromo-5-methoxyphenyl)methyl]-1-chloro-1,2,3,4-tetrahydronaphthalene

C18H18BrClO — CID 65327001

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

About 2-[(2-bromo-5-methoxyphenyl)methyl]-1-chloro-1,2,3,4-tetrahydronaphthalene

2-[(2-bromo-5-methoxyphenyl)methyl]-1-chloro-1,2,3,4-tetrahydronaphthalene (PubChem CID 65327001) has the molecular formula C18H18BrClO and a molecular weight of 365.70 g/mol. Its IUPAC name is 2-[(2-bromo-5-methoxyphenyl)methyl]-1-chloro-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name2-[(2-bromo-5-methoxyphenyl)methyl]-1-chloro-1,2,3,4-tetrahydronaphthalene
PubChem CID65327001
Molecular FormulaC18H18BrClO
Molecular Weight365.70 g/mol
Exact Mass364.02
IUPAC Name2-[(2-bromo-5-methoxyphenyl)methyl]-1-chloro-1,2,3,4-tetrahydronaphthalene
SMILESCOc1ccc(Br)c(CC2CCc3ccccc3C2Cl)c1
InChIInChI=1S/C18H18BrClO/c1-21-15-8-9-17(19)14(11-15)10-13-7-6-12-4-2-3-5-16(12)18(13)20/h2-5,8-9,11,13,18H,6-7,10H2,1H3
InChIKeyZEYJVAYPJNLXCO-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

2-[(3-bromo-4-methoxyphenyl)methyl]-1-chloro-1,2,3,4-tetrahydronaphthalene
CID 63460223
1-chloro-2-[(5-chloro-2-methoxyphenyl)methyl]-1,2,3,4-tetrahydronaphthalene
CID 63459141
1-[(2-bromo-5-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline
CID 65325379
2-(2-bromo-5-methoxyphenyl)-1-(2,3-dihydro-1H-inden-1-yl)ethanamine
CID 65410340
(9R,18R,27R)-9,18,27-tris[(2-bromo-5-methoxyphenyl)methyl]heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene
CID 15448864
1-chloro-2-propyl-1,2,3,4-tetrahydronaphthalene
CID 63460579
2-[(2-bromo-5-methoxyphenyl)methyl]-4-methylcyclohexan-1-amine
CID 65323362
2-[(2-bromo-5-methoxyphenyl)methoxy]-2,3-dihydro-1H-indene
CID 169291898
N-[[2-[(2-bromo-5-methoxyphenyl)methyl]cyclohexyl]methyl]propan-2-amine
CID 81027318
(2-bromo-4-methoxyphenyl)-(1,2,3,4-tetrahydronaphthalen-1-yl)methanol
CID 62719512
1-chloro-2-(2-methylpropyl)-1,2,3,4-tetrahydronaphthalene
CID 63460578
1-chloro-2-(cyclopentylmethyl)-1,2,3,4-tetrahydronaphthalene
CID 63459329

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-5-methoxyphenyl)methyl]-1-chloro-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 2-[(2-bromo-5-methoxyphenyl)methyl]-1-chloro-1,2,3,4-tetrahydronaphthalene (CID 65327001) is 2-[(2-bromo-5-methoxyphenyl)methyl]-1-chloro-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 2-[(2-bromo-5-methoxyphenyl)methyl]-1-chloro-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 2-[(2-bromo-5-methoxyphenyl)methyl]-1-chloro-1,2,3,4-tetrahydronaphthalene is COc1ccc(Br)c(CC2CCc3ccccc3C2Cl)c1.
What is the InChIKey of 2-[(2-bromo-5-methoxyphenyl)methyl]-1-chloro-1,2,3,4-tetrahydronaphthalene?
The InChIKey is ZEYJVAYPJNLXCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrClO/c1-21-15-8-9-17(19)14(11-15)10-13-7-6-12-4-2-3-5-16(12)18(13)20/h2-5,8-9,11,13,18H,6-7,10H2,1H3.
What are the key properties of 2-[(2-bromo-5-methoxyphenyl)methyl]-1-chloro-1,2,3,4-tetrahydronaphthalene?
2-[(2-bromo-5-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-[(2-bromo-5-methoxyphenyl)methyl]-1-chloro-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 65327001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).