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

C18H18Cl2O — CID 107127418

IUPAC2-[chloro-(3-chloro-4-methoxyphenyl)methyl]-1,2,3,4-tetrahydronaphthalene
SMILESCOc1ccc(C(Cl)C2CCc3ccccc3C2)cc1Cl
InChIInChI=1S/C18H18Cl2O/c1-21-17-9-8-15(11-16(17)19)18(20)14-7-6-12-4-2-3-5-13(12)10-14/h2-5,8-9,11,14,18H,6-7,10H2,1H3
InChIKeyNLEASYSITNHDRL-UHFFFAOYSA-N
MW321.25 g/mol
LogP5.43
Rot. Bonds3

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

2-[chloro-(3-chloro-4-methoxyphenyl)methyl]-1,2,3,4-tetrahydronaphthalene (PubChem CID 107127418) has the molecular formula C18H18Cl2O and a molecular weight of 321.25 g/mol. Its IUPAC name is 2-[chloro-(3-chloro-4-methoxyphenyl)methyl]-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name2-[chloro-(3-chloro-4-methoxyphenyl)methyl]-1,2,3,4-tetrahydronaphthalene
PubChem CID107127418
Molecular FormulaC18H18Cl2O
Molecular Weight321.25 g/mol
Exact Mass320.07
IUPAC Name2-[chloro-(3-chloro-4-methoxyphenyl)methyl]-1,2,3,4-tetrahydronaphthalene
SMILESCOc1ccc(C(Cl)C2CCc3ccccc3C2)cc1Cl
InChIInChI=1S/C18H18Cl2O/c1-21-17-9-8-15(11-16(17)19)18(20)14-7-6-12-4-2-3-5-13(12)10-14/h2-5,8-9,11,14,18H,6-7,10H2,1H3
InChIKeyNLEASYSITNHDRL-UHFFFAOYSA-N
XLogP5.43
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.25
LogP ≤ 55.43
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-[chloro-(4-methoxy-3-methylphenyl)methyl]-2,3-dihydro-1H-indene
CID 106893808
2-[bromo-(3-fluoro-4-methoxyphenyl)methyl]-1,2,3,4-tetrahydronaphthalene
CID 107127485
(4-chloro-3-methoxyphenyl)-(2,3-dihydro-1H-inden-2-yl)methanamine
CID 79699671
5-[chloro(1,2,3,4-tetrahydronaphthalen-2-yl)methyl]-2,3-dihydro-1-benzofuran
CID 107127425
(3-chloro-4-methoxyphenyl)-(1,2,3,4-tetrahydronaphthalen-2-yl)methanone
CID 107126417
[(4-chloro-3-methoxyphenyl)-(2,3-dihydro-1H-inden-2-yl)methyl]hydrazine
CID 105234117
2-[chloro-(2,5-dimethoxyphenyl)methyl]-2,3-dihydro-1H-indene
CID 106893752
2-[chloro-(2-methoxy-5-methylphenyl)methyl]-2,3-dihydro-1H-indene
CID 106893815
(2-chloro-4-methoxyphenyl)-(1,2,3,4-tetrahydronaphthalen-2-yl)methanamine
CID 107126524
(3-chloro-4-methoxyphenyl)-cycloheptylmethanol
CID 62590019
2-(3-chloro-4-methoxyphenyl)-2-cyclopropylethanol
CID 82081026
N-[7-bicyclo[4.2.0]octa-1,3,5-trienyl-(3-chloro-4-methoxyphenyl)methyl]ethanamine
CID 66394948

Frequently Asked Questions

What is the IUPAC name of 2-[chloro-(3-chloro-4-methoxyphenyl)methyl]-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 2-[chloro-(3-chloro-4-methoxyphenyl)methyl]-1,2,3,4-tetrahydronaphthalene (CID 107127418) is 2-[chloro-(3-chloro-4-methoxyphenyl)methyl]-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 2-[chloro-(3-chloro-4-methoxyphenyl)methyl]-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 2-[chloro-(3-chloro-4-methoxyphenyl)methyl]-1,2,3,4-tetrahydronaphthalene is COc1ccc(C(Cl)C2CCc3ccccc3C2)cc1Cl.
What is the InChIKey of 2-[chloro-(3-chloro-4-methoxyphenyl)methyl]-1,2,3,4-tetrahydronaphthalene?
The InChIKey is NLEASYSITNHDRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2O/c1-21-17-9-8-15(11-16(17)19)18(20)14-7-6-12-4-2-3-5-13(12)10-14/h2-5,8-9,11,14,18H,6-7,10H2,1H3.
What are the key properties of 2-[chloro-(3-chloro-4-methoxyphenyl)methyl]-1,2,3,4-tetrahydronaphthalene?
2-[chloro-(3-chloro-4-methoxyphenyl)methyl]-1,2,3,4-tetrahydronaphthalene has a molecular weight of 321.25 g/mol, XLogP of 5.43, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro-(3-chloro-4-methoxyphenyl)methyl]-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 107127418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).