1,3-dibromo-5-[chloro-(3-chloro-4-methoxyphenyl)methyl]benzene

C14H10Br2Cl2O — CID 107980802

IUPAC1,3-dibromo-5-[chloro-(3-chloro-4-methoxyphenyl)methyl]benzene
SMILESCOc1ccc(C(Cl)c2cc(Br)cc(Br)c2)cc1Cl
InChIInChI=1S/C14H10Br2Cl2O/c1-19-13-3-2-8(6-12(13)17)14(18)9-4-10(15)7-11(16)5-9/h2-7,14H,1H3
InChIKeyUFFIOGNJGJQGNN-UHFFFAOYSA-N
MW424.95 g/mol
LogP6.20
Rot. Bonds3

About 1,3-dibromo-5-[chloro-(3-chloro-4-methoxyphenyl)methyl]benzene

1,3-dibromo-5-[chloro-(3-chloro-4-methoxyphenyl)methyl]benzene (PubChem CID 107980802) has the molecular formula C14H10Br2Cl2O and a molecular weight of 424.95 g/mol. Its IUPAC name is 1,3-dibromo-5-[chloro-(3-chloro-4-methoxyphenyl)methyl]benzene.

Molecular Properties

Compound Name1,3-dibromo-5-[chloro-(3-chloro-4-methoxyphenyl)methyl]benzene
PubChem CID107980802
Molecular FormulaC14H10Br2Cl2O
Molecular Weight424.95 g/mol
Exact Mass421.85
IUPAC Name1,3-dibromo-5-[chloro-(3-chloro-4-methoxyphenyl)methyl]benzene
SMILESCOc1ccc(C(Cl)c2cc(Br)cc(Br)c2)cc1Cl
InChIInChI=1S/C14H10Br2Cl2O/c1-19-13-3-2-8(6-12(13)17)14(18)9-4-10(15)7-11(16)5-9/h2-7,14H,1H3
InChIKeyUFFIOGNJGJQGNN-UHFFFAOYSA-N
XLogP6.20
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.95
LogP ≤ 56.20
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

1,3-dichloro-5-[chloro-(3-chloro-4-methoxyphenyl)methyl]benzene
CID 55198869
2-chloro-4-[chloro-(4-methylphenyl)methyl]-1-methoxybenzene
CID 55198679
2-bromo-5-[chloro-(3-chloro-4-methoxyphenyl)methyl]furan
CID 61081362
2-chloro-4-[chloro-(4-methylsulfanylphenyl)methyl]-1-methoxybenzene
CID 79217437
1-(3-bromo-5-methylphenyl)-1-(3-chloro-4-methoxyphenyl)-N-methylmethanamine
CID 104851144
4-bromo-1-[bromo-(3-chloro-4-methoxyphenyl)methyl]-2-methoxybenzene
CID 115369844
1,2-dichloro-3-[chloro-(3-chloro-4-methoxyphenyl)methyl]benzene
CID 63428742
2-chloro-4-[chloro-(3-fluoro-4-methoxyphenyl)methyl]-1-fluorobenzene
CID 82879437
1-[chloro-(3-chloro-4-methoxyphenyl)methyl]-2,3,4-trifluorobenzene
CID 79756898
4-bromo-1-chloro-2-[chloro-(3,4-dimethoxyphenyl)methyl]benzene
CID 63429005
2-chloro-4-[chloro-(4-chloro-2-methylphenyl)methyl]-1-methoxybenzene
CID 114028096
4-(1-bromo-2,2-difluoroethyl)-2-chloro-1-methoxybenzene
CID 103514473

Frequently Asked Questions

What is the IUPAC name of 1,3-dibromo-5-[chloro-(3-chloro-4-methoxyphenyl)methyl]benzene?
The IUPAC name of 1,3-dibromo-5-[chloro-(3-chloro-4-methoxyphenyl)methyl]benzene (CID 107980802) is 1,3-dibromo-5-[chloro-(3-chloro-4-methoxyphenyl)methyl]benzene.
What is the SMILES notation for 1,3-dibromo-5-[chloro-(3-chloro-4-methoxyphenyl)methyl]benzene?
The canonical SMILES for 1,3-dibromo-5-[chloro-(3-chloro-4-methoxyphenyl)methyl]benzene is COc1ccc(C(Cl)c2cc(Br)cc(Br)c2)cc1Cl.
What is the InChIKey of 1,3-dibromo-5-[chloro-(3-chloro-4-methoxyphenyl)methyl]benzene?
The InChIKey is UFFIOGNJGJQGNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Br2Cl2O/c1-19-13-3-2-8(6-12(13)17)14(18)9-4-10(15)7-11(16)5-9/h2-7,14H,1H3.
What are the key properties of 1,3-dibromo-5-[chloro-(3-chloro-4-methoxyphenyl)methyl]benzene?
1,3-dibromo-5-[chloro-(3-chloro-4-methoxyphenyl)methyl]benzene has a molecular weight of 424.95 g/mol, XLogP of 6.20, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibromo-5-[chloro-(3-chloro-4-methoxyphenyl)methyl]benzene is sourced from PubChem (CID 107980802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).