1-(3-bromopropoxy)-3-chlorobenzene;3-chlorophenol;1,3-dibromopropane

C18H21Br3Cl2O2 — CID 159670397

IUPAC1-(3-bromopropoxy)-3-chlorobenzene;3-chlorophenol;1,3-dibromopropane
SMILESBrCCCBr.Clc1cccc(OCCCBr)c1.Oc1cccc(Cl)c1
InChIInChI=1S/C9H10BrClO.C6H5ClO.C3H6Br2/c10-5-2-6-12-9-4-1-3-8(11)7-9;7-5-2-1-3-6(8)4-5;4-2-1-3-5/h1,3-4,7H,2,5-6H2;1-4,8H;1-3H2
InChIKeyMTXSRENQZOMQAW-UHFFFAOYSA-N
MW579.98 g/mol
LogP7.72
Rot. Bonds6

About 1-(3-bromopropoxy)-3-chlorobenzene;3-chlorophenol;1,3-dibromopropane

1-(3-bromopropoxy)-3-chlorobenzene;3-chlorophenol;1,3-dibromopropane (PubChem CID 159670397) has the molecular formula C18H21Br3Cl2O2 and a molecular weight of 579.98 g/mol. Its IUPAC name is 1-(3-bromopropoxy)-3-chlorobenzene;3-chlorophenol;1,3-dibromopropane.

Molecular Properties

Compound Name1-(3-bromopropoxy)-3-chlorobenzene;3-chlorophenol;1,3-dibromopropane
PubChem CID159670397
Molecular FormulaC18H21Br3Cl2O2
Molecular Weight579.98 g/mol
Exact Mass575.85
IUPAC Name1-(3-bromopropoxy)-3-chlorobenzene;3-chlorophenol;1,3-dibromopropane
SMILESBrCCCBr.Clc1cccc(OCCCBr)c1.Oc1cccc(Cl)c1
InChIInChI=1S/C9H10BrClO.C6H5ClO.C3H6Br2/c10-5-2-6-12-9-4-1-3-8(11)7-9;7-5-2-1-3-6(8)4-5;4-2-1-3-5/h1,3-4,7H,2,5-6H2;1-4,8H;1-3H2
InChIKeyMTXSRENQZOMQAW-UHFFFAOYSA-N
XLogP7.72
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.98
LogP ≤ 57.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromopropoxy)-3-chlorobenzene;3-chlorophenol;1,3-dibromopropane?
The IUPAC name of 1-(3-bromopropoxy)-3-chlorobenzene;3-chlorophenol;1,3-dibromopropane (CID 159670397) is 1-(3-bromopropoxy)-3-chlorobenzene;3-chlorophenol;1,3-dibromopropane.
What is the SMILES notation for 1-(3-bromopropoxy)-3-chlorobenzene;3-chlorophenol;1,3-dibromopropane?
The canonical SMILES for 1-(3-bromopropoxy)-3-chlorobenzene;3-chlorophenol;1,3-dibromopropane is BrCCCBr.Clc1cccc(OCCCBr)c1.Oc1cccc(Cl)c1.
What is the InChIKey of 1-(3-bromopropoxy)-3-chlorobenzene;3-chlorophenol;1,3-dibromopropane?
The InChIKey is MTXSRENQZOMQAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrClO.C6H5ClO.C3H6Br2/c10-5-2-6-12-9-4-1-3-8(11)7-9;7-5-2-1-3-6(8)4-5;4-2-1-3-5/h1,3-4,7H,2,5-6H2;1-4,8H;1-3H2.
What are the key properties of 1-(3-bromopropoxy)-3-chlorobenzene;3-chlorophenol;1,3-dibromopropane?
1-(3-bromopropoxy)-3-chlorobenzene;3-chlorophenol;1,3-dibromopropane has a molecular weight of 579.98 g/mol, XLogP of 7.72, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromopropoxy)-3-chlorobenzene;3-chlorophenol;1,3-dibromopropane is sourced from PubChem (CID 159670397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).