2-[(3-bromo-4-methoxyphenyl)-chloromethyl]naphthalene

C18H14BrClO — CID 63427689

IUPAC2-[(3-bromo-4-methoxyphenyl)-chloromethyl]naphthalene
SMILESCOc1ccc(C(Cl)c2ccc3ccccc3c2)cc1Br
InChIInChI=1S/C18H14BrClO/c1-21-17-9-8-15(11-16(17)19)18(20)14-7-6-12-4-2-3-5-13(12)10-14/h2-11,18H,1H3
InChIKeyYASBBFBDVYWGJH-UHFFFAOYSA-N
MW361.67 g/mol
LogP5.94
Rot. Bonds3

About 2-[(3-bromo-4-methoxyphenyl)-chloromethyl]naphthalene

2-[(3-bromo-4-methoxyphenyl)-chloromethyl]naphthalene (PubChem CID 63427689) has the molecular formula C18H14BrClO and a molecular weight of 361.67 g/mol. Its IUPAC name is 2-[(3-bromo-4-methoxyphenyl)-chloromethyl]naphthalene.

Molecular Properties

Compound Name2-[(3-bromo-4-methoxyphenyl)-chloromethyl]naphthalene
PubChem CID63427689
Molecular FormulaC18H14BrClO
Molecular Weight361.67 g/mol
Exact Mass359.99
IUPAC Name2-[(3-bromo-4-methoxyphenyl)-chloromethyl]naphthalene
SMILESCOc1ccc(C(Cl)c2ccc3ccccc3c2)cc1Br
InChIInChI=1S/C18H14BrClO/c1-21-17-9-8-15(11-16(17)19)18(20)14-7-6-12-4-2-3-5-13(12)10-14/h2-11,18H,1H3
InChIKeyYASBBFBDVYWGJH-UHFFFAOYSA-N
XLogP5.94
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.67
LogP ≤ 55.94
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-bromo-4-[chloro-(4-methoxy-3-methylphenyl)methyl]-1-methoxybenzene
CID 63434744
4-[(3-bromo-4-methoxyphenyl)-chloromethyl]-2-methylfuran
CID 114822384
2-bromo-4-[chloro-(2-methylsulfanylphenyl)methyl]-1-methoxybenzene
CID 79217642
1-[(3-bromo-4-methoxyphenyl)-chloromethyl]-3-chloro-5-methylbenzene
CID 81325192
(3-chloro-4-methoxyphenyl)-naphthalen-2-ylmethanol
CID 61099330
2-[bis(3,4-dimethoxyphenyl)methyl]naphthalene
CID 56601628
4-benzhydryl-2-bromo-1-methoxybenzene
CID 12672614
2-bromo-4-[chloro-(3,4-dimethoxyphenyl)methyl]-1-methylbenzene
CID 81476083
1-bromo-2-[(3-bromo-4-methoxyphenyl)-chloromethyl]-4-methylbenzene
CID 81111868
3-bromo-5-[(3-bromo-4-methoxyphenyl)-chloromethyl]-2-methylthiophene
CID 102835361
2-[(3-bromo-4-methoxyphenyl)-chloromethyl]-1,3,5-trifluorobenzene
CID 63429962
2-[(3-bromo-4-methoxyphenyl)-chloromethyl]-5-methylthiophene
CID 55199246

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-methoxyphenyl)-chloromethyl]naphthalene?
The IUPAC name of 2-[(3-bromo-4-methoxyphenyl)-chloromethyl]naphthalene (CID 63427689) is 2-[(3-bromo-4-methoxyphenyl)-chloromethyl]naphthalene.
What is the SMILES notation for 2-[(3-bromo-4-methoxyphenyl)-chloromethyl]naphthalene?
The canonical SMILES for 2-[(3-bromo-4-methoxyphenyl)-chloromethyl]naphthalene is COc1ccc(C(Cl)c2ccc3ccccc3c2)cc1Br.
What is the InChIKey of 2-[(3-bromo-4-methoxyphenyl)-chloromethyl]naphthalene?
The InChIKey is YASBBFBDVYWGJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrClO/c1-21-17-9-8-15(11-16(17)19)18(20)14-7-6-12-4-2-3-5-13(12)10-14/h2-11,18H,1H3.
What are the key properties of 2-[(3-bromo-4-methoxyphenyl)-chloromethyl]naphthalene?
2-[(3-bromo-4-methoxyphenyl)-chloromethyl]naphthalene has a molecular weight of 361.67 g/mol, XLogP of 5.94, 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)-chloromethyl]naphthalene is sourced from PubChem (CID 63427689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).