2-bromo-4-[(4-bromo-2-chlorophenyl)-chloromethyl]-1-propoxybenzene

C16H14Br2Cl2O — CID 104662005

IUPAC2-bromo-4-[(4-bromo-2-chlorophenyl)-chloromethyl]-1-propoxybenzene
SMILESCCCOc1ccc(C(Cl)c2ccc(Br)cc2Cl)cc1Br
InChIInChI=1S/C16H14Br2Cl2O/c1-2-7-21-15-6-3-10(8-13(15)18)16(20)12-5-4-11(17)9-14(12)19/h3-6,8-9,16H,2,7H2,1H3
InChIKeyKHWZTEGNNZGHTM-UHFFFAOYSA-N
MW453.00 g/mol
LogP6.98
Rot. Bonds5

About 2-bromo-4-[(4-bromo-2-chlorophenyl)-chloromethyl]-1-propoxybenzene

2-bromo-4-[(4-bromo-2-chlorophenyl)-chloromethyl]-1-propoxybenzene (PubChem CID 104662005) has the molecular formula C16H14Br2Cl2O and a molecular weight of 453.00 g/mol. Its IUPAC name is 2-bromo-4-[(4-bromo-2-chlorophenyl)-chloromethyl]-1-propoxybenzene.

Molecular Properties

Compound Name2-bromo-4-[(4-bromo-2-chlorophenyl)-chloromethyl]-1-propoxybenzene
PubChem CID104662005
Molecular FormulaC16H14Br2Cl2O
Molecular Weight453.00 g/mol
Exact Mass449.88
IUPAC Name2-bromo-4-[(4-bromo-2-chlorophenyl)-chloromethyl]-1-propoxybenzene
SMILESCCCOc1ccc(C(Cl)c2ccc(Br)cc2Cl)cc1Br
InChIInChI=1S/C16H14Br2Cl2O/c1-2-7-21-15-6-3-10(8-13(15)18)16(20)12-5-4-11(17)9-14(12)19/h3-6,8-9,16H,2,7H2,1H3
InChIKeyKHWZTEGNNZGHTM-UHFFFAOYSA-N
XLogP6.98
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.00
LogP ≤ 56.98
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-bromo-4-propoxyphenyl)-chloromethyl]-4-chloro-2-fluorobenzene
CID 104662002
1-bromo-4-[(3-bromo-4-propoxyphenyl)-chloromethyl]-2-methylbenzene
CID 104661898
1-[(3-bromo-4-propoxyphenyl)-chloromethyl]-2,4-difluorobenzene
CID 104661943
(5-bromo-2-chlorophenyl)-(3-bromo-4-propoxyphenyl)methanamine
CID 104657790
(3-bromo-4-propoxyphenyl)-(2,4-dibromophenyl)methanamine
CID 107950919
2-bromo-1-[(3-bromo-4-propoxyphenyl)-chloromethyl]-3-methylbenzene
CID 107983638
(3-bromo-4-chlorophenyl)-(3-bromo-4-propoxyphenyl)methanol
CID 107991347
(3-bromo-4-propoxyphenyl)-(4-chlorophenyl)methanol
CID 104661171
2-bromo-4-[bromo-(4-chloro-3-methylphenyl)methyl]-1-propoxybenzene
CID 104662090
2-bromo-5-[(3-bromo-4-propoxyphenyl)-chloromethyl]thiophene
CID 104661972
4-bromo-2-chloro-1-[chloro-(4-ethylphenyl)methyl]benzene
CID 55197941
2-bromo-4-[bromo-(5-chloro-2-fluorophenyl)methyl]-1-propoxybenzene
CID 104662049

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(4-bromo-2-chlorophenyl)-chloromethyl]-1-propoxybenzene?
The IUPAC name of 2-bromo-4-[(4-bromo-2-chlorophenyl)-chloromethyl]-1-propoxybenzene (CID 104662005) is 2-bromo-4-[(4-bromo-2-chlorophenyl)-chloromethyl]-1-propoxybenzene.
What is the SMILES notation for 2-bromo-4-[(4-bromo-2-chlorophenyl)-chloromethyl]-1-propoxybenzene?
The canonical SMILES for 2-bromo-4-[(4-bromo-2-chlorophenyl)-chloromethyl]-1-propoxybenzene is CCCOc1ccc(C(Cl)c2ccc(Br)cc2Cl)cc1Br.
What is the InChIKey of 2-bromo-4-[(4-bromo-2-chlorophenyl)-chloromethyl]-1-propoxybenzene?
The InChIKey is KHWZTEGNNZGHTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Br2Cl2O/c1-2-7-21-15-6-3-10(8-13(15)18)16(20)12-5-4-11(17)9-14(12)19/h3-6,8-9,16H,2,7H2,1H3.
What are the key properties of 2-bromo-4-[(4-bromo-2-chlorophenyl)-chloromethyl]-1-propoxybenzene?
2-bromo-4-[(4-bromo-2-chlorophenyl)-chloromethyl]-1-propoxybenzene has a molecular weight of 453.00 g/mol, XLogP of 6.98, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[(4-bromo-2-chlorophenyl)-chloromethyl]-1-propoxybenzene is sourced from PubChem (CID 104662005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).