1-bromobutane;1-butoxy-2,4-dichlorobenzene;2,4-dichlorophenol

C20H25BrCl4O2 — CID 161381975

IUPAC1-bromobutane;1-butoxy-2,4-dichlorobenzene;2,4-dichlorophenol
SMILESCCCCBr.CCCCOc1ccc(Cl)cc1Cl.Oc1ccc(Cl)cc1Cl
InChIInChI=1S/C10H12Cl2O.C6H4Cl2O.C4H9Br/c1-2-3-6-13-10-5-4-8(11)7-9(10)12;7-4-1-2-6(9)5(8)3-4;1-2-3-4-5/h4-5,7H,2-3,6H2,1H3;1-3,9H;2-4H2,1H3
InChIKeyVRVJVKOMTFWWLS-UHFFFAOYSA-N
MW519.13 g/mol
LogP9.05
Rot. Bonds6

About 1-bromobutane;1-butoxy-2,4-dichlorobenzene;2,4-dichlorophenol

1-bromobutane;1-butoxy-2,4-dichlorobenzene;2,4-dichlorophenol (PubChem CID 161381975) has the molecular formula C20H25BrCl4O2 and a molecular weight of 519.13 g/mol. Its IUPAC name is 1-bromobutane;1-butoxy-2,4-dichlorobenzene;2,4-dichlorophenol.

Molecular Properties

Compound Name1-bromobutane;1-butoxy-2,4-dichlorobenzene;2,4-dichlorophenol
PubChem CID161381975
Molecular FormulaC20H25BrCl4O2
Molecular Weight519.13 g/mol
Exact Mass515.98
IUPAC Name1-bromobutane;1-butoxy-2,4-dichlorobenzene;2,4-dichlorophenol
SMILESCCCCBr.CCCCOc1ccc(Cl)cc1Cl.Oc1ccc(Cl)cc1Cl
InChIInChI=1S/C10H12Cl2O.C6H4Cl2O.C4H9Br/c1-2-3-6-13-10-5-4-8(11)7-9(10)12;7-4-1-2-6(9)5(8)3-4;1-2-3-4-5/h4-5,7H,2-3,6H2,1H3;1-3,9H;2-4H2,1H3
InChIKeyVRVJVKOMTFWWLS-UHFFFAOYSA-N
XLogP9.05
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.13
LogP ≤ 59.05
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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Related Compounds

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CID 19014164
2-butoxy-N-[2-(2,4-dichlorophenoxy)ethyl]ethanamine
CID 62571535
butyl 2-(2,4-dichlorophenoxy)acetate
CID 7206
butyl-[5-(2,4-dichlorophenoxy)pentyl]azanium
CID 2247783
3-(2,4-dichlorophenoxy)-N,N-dimethylpropan-1-amine
CID 5262075
2,4-dichloro-1-[3-(4-methoxyphenoxy)propoxy]benzene
CID 2252113
1-(4-butoxy-3-chlorophenyl)ethanol
CID 91632940
hexadecyl 2-(2,4-dichlorophenoxy)acetate
CID 154124758
1-(2,4-dichlorophenoxy)-3-pentoxypropan-2-ol
CID 71384988
dodecyl 2-(2,4-dichlorophenoxy)acetate
CID 6454472
6-(2,4-dichlorophenoxy)hexan-1-amine
CID 21467390
1-bromo-3-(bromomethyl)benzene;1-[(3-bromophenyl)methoxy]-2,4-dichlorobenzene;2,4-dichlorophenol
CID 167660062

Frequently Asked Questions

What is the IUPAC name of 1-bromobutane;1-butoxy-2,4-dichlorobenzene;2,4-dichlorophenol?
The IUPAC name of 1-bromobutane;1-butoxy-2,4-dichlorobenzene;2,4-dichlorophenol (CID 161381975) is 1-bromobutane;1-butoxy-2,4-dichlorobenzene;2,4-dichlorophenol.
What is the SMILES notation for 1-bromobutane;1-butoxy-2,4-dichlorobenzene;2,4-dichlorophenol?
The canonical SMILES for 1-bromobutane;1-butoxy-2,4-dichlorobenzene;2,4-dichlorophenol is CCCCBr.CCCCOc1ccc(Cl)cc1Cl.Oc1ccc(Cl)cc1Cl.
What is the InChIKey of 1-bromobutane;1-butoxy-2,4-dichlorobenzene;2,4-dichlorophenol?
The InChIKey is VRVJVKOMTFWWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12Cl2O.C6H4Cl2O.C4H9Br/c1-2-3-6-13-10-5-4-8(11)7-9(10)12;7-4-1-2-6(9)5(8)3-4;1-2-3-4-5/h4-5,7H,2-3,6H2,1H3;1-3,9H;2-4H2,1H3.
What are the key properties of 1-bromobutane;1-butoxy-2,4-dichlorobenzene;2,4-dichlorophenol?
1-bromobutane;1-butoxy-2,4-dichlorobenzene;2,4-dichlorophenol has a molecular weight of 519.13 g/mol, XLogP of 9.05, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromobutane;1-butoxy-2,4-dichlorobenzene;2,4-dichlorophenol is sourced from PubChem (CID 161381975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).