1-bromo-4-chlorobutane;4-(4-chlorobutoxy)benzoic acid;methyl 4-hydroxybenzoate

C23H29BrCl2O6 — CID 160879823

IUPAC1-bromo-4-chlorobutane;4-(4-chlorobutoxy)benzoic acid;methyl 4-hydroxybenzoate
SMILESCOC(=O)c1ccc(O)cc1.ClCCCCBr.O=C(O)c1ccc(OCCCCCl)cc1
InChIInChI=1S/C11H13ClO3.C8H8O3.C4H8BrCl/c12-7-1-2-8-15-10-5-3-9(4-6-10)11(13)14;1-11-8(10)6-2-4-7(9)5-3-6;5-3-1-2-4-6/h3-6H,1-2,7-8H2,(H,13,14);2-5,9H,1H3;1-4H2
InChIKeySMWPUWOYSYFYNZ-UHFFFAOYSA-N
MW552.29 g/mol
LogP6.36
Rot. Bonds10

About 1-bromo-4-chlorobutane;4-(4-chlorobutoxy)benzoic acid;methyl 4-hydroxybenzoate

1-bromo-4-chlorobutane;4-(4-chlorobutoxy)benzoic acid;methyl 4-hydroxybenzoate (PubChem CID 160879823) has the molecular formula C23H29BrCl2O6 and a molecular weight of 552.29 g/mol. Its IUPAC name is 1-bromo-4-chlorobutane;4-(4-chlorobutoxy)benzoic acid;methyl 4-hydroxybenzoate.

Molecular Properties

Compound Name1-bromo-4-chlorobutane;4-(4-chlorobutoxy)benzoic acid;methyl 4-hydroxybenzoate
PubChem CID160879823
Molecular FormulaC23H29BrCl2O6
Molecular Weight552.29 g/mol
Exact Mass550.05
IUPAC Name1-bromo-4-chlorobutane;4-(4-chlorobutoxy)benzoic acid;methyl 4-hydroxybenzoate
SMILESCOC(=O)c1ccc(O)cc1.ClCCCCBr.O=C(O)c1ccc(OCCCCCl)cc1
InChIInChI=1S/C11H13ClO3.C8H8O3.C4H8BrCl/c12-7-1-2-8-15-10-5-3-9(4-6-10)11(13)14;1-11-8(10)6-2-4-7(9)5-3-6;5-3-1-2-4-6/h3-6H,1-2,7-8H2,(H,13,14);2-5,9H,1H3;1-4H2
InChIKeySMWPUWOYSYFYNZ-UHFFFAOYSA-N
XLogP6.36
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.29
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

methyl 4-[4-(8-bromooctoxy)phenyl]benzoate
CID 21182253
4-[6-(4-hydroxyphenoxy)hexoxy]benzoic acid
CID 71331211
4-[10-[10-(10-bromodecoxy)decoxy]decoxy]benzoic acid
CID 86092221
4-hydroxybenzoic acid;methyl 4-hydroxybenzoate
CID 67377011
methyl 4-[[4-(5-bromopentoxy)phenyl]diazenyl]benzoate
CID 139041792
[4-(3-bromopropoxy)phenyl]-(4-hydroxyphenyl)methanone
CID 86044790
dipotassium;disodium;4-[(E)-4-(4-carboxyphenoxy)but-2-enoxy]benzoic acid;4-[5-(4-carboxyphenoxy)pentoxy]benzoic acid;1,5-dibromopentane;(E)-1,4-dichlorobut-2-ene;hydride;hydroxy-[4-[5-(4-hydroxyazanidylcarbonylphenoxy)pentoxy]benzoyl]azanide;N-hydroxy-4-[(E)-4-[4-(hydroxycarbamoyl)phenoxy]but-2-enoxy]benzamide;N-hydroxy-4-[5-[4-(hydroxycarbamoyl)phenoxy]pentoxy]benzamide;methyl 4-hydroxybenzoate;methyl 4-[(E)-4-(4-methoxycarbonylphenoxy)but-2-enoxy]benzoate;methyl 4-[5-(4-methoxycarbonylphenoxy)pentoxy]benzoate;oxido formate;hydrate
CID 158119620
tetrapotassium;1-bromopentane;hydride;3-(4-hydroxyphenyl)prop-2-enoic acid;methane;methyl 4-hydroxybenzoate;oxido formate;4-pentoxybenzoic acid;3-[4-(4-pentoxybenzoyl)oxyphenyl]prop-2-enoic acid;thionyl dichloride
CID 160607272
6-chlorohexan-1-ol;6-(6-hydroxyhexoxy)naphthalene-2-carboxylic acid;6-hydroxynaphthalene-2-carboxylic acid;methanol
CID 161289374
4-(chloromethyl)-3,5-dimethyl-1,2-oxazole;4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoic acid;methyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate;methyl 4-hydroxybenzoate
CID 160813893
ethane;4-octoxybenzoic acid
CID 144740890
methyl 4-[10-(4-phenylmethoxycarbonylphenoxy)decoxy]benzoate
CID 149220381

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-chlorobutane;4-(4-chlorobutoxy)benzoic acid;methyl 4-hydroxybenzoate?
The IUPAC name of 1-bromo-4-chlorobutane;4-(4-chlorobutoxy)benzoic acid;methyl 4-hydroxybenzoate (CID 160879823) is 1-bromo-4-chlorobutane;4-(4-chlorobutoxy)benzoic acid;methyl 4-hydroxybenzoate.
What is the SMILES notation for 1-bromo-4-chlorobutane;4-(4-chlorobutoxy)benzoic acid;methyl 4-hydroxybenzoate?
The canonical SMILES for 1-bromo-4-chlorobutane;4-(4-chlorobutoxy)benzoic acid;methyl 4-hydroxybenzoate is COC(=O)c1ccc(O)cc1.ClCCCCBr.O=C(O)c1ccc(OCCCCCl)cc1.
What is the InChIKey of 1-bromo-4-chlorobutane;4-(4-chlorobutoxy)benzoic acid;methyl 4-hydroxybenzoate?
The InChIKey is SMWPUWOYSYFYNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO3.C8H8O3.C4H8BrCl/c12-7-1-2-8-15-10-5-3-9(4-6-10)11(13)14;1-11-8(10)6-2-4-7(9)5-3-6;5-3-1-2-4-6/h3-6H,1-2,7-8H2,(H,13,14);2-5,9H,1H3;1-4H2.
What are the key properties of 1-bromo-4-chlorobutane;4-(4-chlorobutoxy)benzoic acid;methyl 4-hydroxybenzoate?
1-bromo-4-chlorobutane;4-(4-chlorobutoxy)benzoic acid;methyl 4-hydroxybenzoate has a molecular weight of 552.29 g/mol, XLogP of 6.36, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-chlorobutane;4-(4-chlorobutoxy)benzoic acid;methyl 4-hydroxybenzoate is sourced from PubChem (CID 160879823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).