1-bromo-4-[chloro-(3-methoxyphenyl)methyl]naphthalene

C18H14BrClO — CID 79591185

IUPAC1-bromo-4-[chloro-(3-methoxyphenyl)methyl]naphthalene
SMILESCOc1cccc(C(Cl)c2ccc(Br)c3ccccc23)c1
InChIInChI=1S/C18H14BrClO/c1-21-13-6-4-5-12(11-13)18(20)16-9-10-17(19)15-8-3-2-7-14(15)16/h2-11,18H,1H3
InChIKeyFXLNMTSJZDAFQL-UHFFFAOYSA-N
MW361.67 g/mol
LogP5.94
Rot. Bonds3

About 1-bromo-4-[chloro-(3-methoxyphenyl)methyl]naphthalene

1-bromo-4-[chloro-(3-methoxyphenyl)methyl]naphthalene (PubChem CID 79591185) has the molecular formula C18H14BrClO and a molecular weight of 361.67 g/mol. Its IUPAC name is 1-bromo-4-[chloro-(3-methoxyphenyl)methyl]naphthalene.

Molecular Properties

Compound Name1-bromo-4-[chloro-(3-methoxyphenyl)methyl]naphthalene
PubChem CID79591185
Molecular FormulaC18H14BrClO
Molecular Weight361.67 g/mol
Exact Mass359.99
IUPAC Name1-bromo-4-[chloro-(3-methoxyphenyl)methyl]naphthalene
SMILESCOc1cccc(C(Cl)c2ccc(Br)c3ccccc23)c1
InChIInChI=1S/C18H14BrClO/c1-21-13-6-4-5-12(11-13)18(20)16-9-10-17(19)15-8-3-2-7-14(15)16/h2-11,18H,1H3
InChIKeyFXLNMTSJZDAFQL-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

1-bromo-4-[chloro-(3-chlorophenyl)methyl]naphthalene
CID 79597875
1-bromo-4-[(3-bromo-4-fluorophenyl)-chloromethyl]naphthalene
CID 107958992
1-bromo-4-[chloro-(3,5-dibromophenyl)methyl]naphthalene
CID 107980964
4-bromo-2-[chloro-(3-methoxyphenyl)methyl]-1-methoxybenzene
CID 63427198
1-bromo-4-[chloro-(4-chlorophenyl)methyl]naphthalene
CID 79597714
3-[(4-bromonaphthalen-1-yl)-chloromethyl]thiophene
CID 79597717
1-[chloro-(3-propan-2-yloxyphenyl)methyl]-4-methoxy-2-methylbenzene
CID 63430154
(2-bromo-5-methoxyphenyl)-(3-methoxyphenyl)methanamine
CID 105086328
4-[(4-bromonaphthalen-1-yl)-chloromethyl]-2-iodothiophene
CID 79683678
(3-methoxyphenyl)-phenanthren-9-ylmethanol
CID 72942494
1-bromo-4-[chloro-(2-fluoro-3-methylphenyl)methyl]naphthalene
CID 81482247
2-chloro-1-[chloro-(3-chlorophenyl)methyl]-4-methoxybenzene
CID 63434425

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[chloro-(3-methoxyphenyl)methyl]naphthalene?
The IUPAC name of 1-bromo-4-[chloro-(3-methoxyphenyl)methyl]naphthalene (CID 79591185) is 1-bromo-4-[chloro-(3-methoxyphenyl)methyl]naphthalene.
What is the SMILES notation for 1-bromo-4-[chloro-(3-methoxyphenyl)methyl]naphthalene?
The canonical SMILES for 1-bromo-4-[chloro-(3-methoxyphenyl)methyl]naphthalene is COc1cccc(C(Cl)c2ccc(Br)c3ccccc23)c1.
What is the InChIKey of 1-bromo-4-[chloro-(3-methoxyphenyl)methyl]naphthalene?
The InChIKey is FXLNMTSJZDAFQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrClO/c1-21-13-6-4-5-12(11-13)18(20)16-9-10-17(19)15-8-3-2-7-14(15)16/h2-11,18H,1H3.
What are the key properties of 1-bromo-4-[chloro-(3-methoxyphenyl)methyl]naphthalene?
1-bromo-4-[chloro-(3-methoxyphenyl)methyl]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 1-bromo-4-[chloro-(3-methoxyphenyl)methyl]naphthalene is sourced from PubChem (CID 79591185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).