1-bromo-4-(2-bromoethoxy)benzene;1-bromo-4-cyclopropyloxybenzene;1-bromo-4-ethenoxybenzene;4-bromophenol

C31H29Br5O4 — CID 161232108

IUPAC1-bromo-4-(2-bromoethoxy)benzene;1-bromo-4-cyclopropyloxybenzene;1-bromo-4-ethenoxybenzene;4-bromophenol
SMILESBrCCOc1ccc(Br)cc1.Brc1ccc(OC2CC2)cc1.C=COc1ccc(Br)cc1.Oc1ccc(Br)cc1
InChIInChI=1S/C9H9BrO.C8H8Br2O.C8H7BrO.C6H5BrO/c10-7-1-3-8(4-2-7)11-9-5-6-9;9-5-6-11-8-3-1-7(10)2-4-8;1-2-10-8-5-3-7(9)4-6-8;7-5-1-3-6(8)4-2-5/h1-4,9H,5-6H2;1-4H,5-6H2;2-6H,1H2;1-4,8H
InChIKeyUYWQWXVAWYQUTI-UHFFFAOYSA-N
MW865.09 g/mol
LogP11.34
Rot. Bonds7

About 1-bromo-4-(2-bromoethoxy)benzene;1-bromo-4-cyclopropyloxybenzene;1-bromo-4-ethenoxybenzene;4-bromophenol

1-bromo-4-(2-bromoethoxy)benzene;1-bromo-4-cyclopropyloxybenzene;1-bromo-4-ethenoxybenzene;4-bromophenol (PubChem CID 161232108) has the molecular formula C31H29Br5O4 and a molecular weight of 865.09 g/mol. Its IUPAC name is 1-bromo-4-(2-bromoethoxy)benzene;1-bromo-4-cyclopropyloxybenzene;1-bromo-4-ethenoxybenzene;4-bromophenol.

Molecular Properties

Compound Name1-bromo-4-(2-bromoethoxy)benzene;1-bromo-4-cyclopropyloxybenzene;1-bromo-4-ethenoxybenzene;4-bromophenol
PubChem CID161232108
Molecular FormulaC31H29Br5O4
Molecular Weight865.09 g/mol
Exact Mass859.80
IUPAC Name1-bromo-4-(2-bromoethoxy)benzene;1-bromo-4-cyclopropyloxybenzene;1-bromo-4-ethenoxybenzene;4-bromophenol
SMILESBrCCOc1ccc(Br)cc1.Brc1ccc(OC2CC2)cc1.C=COc1ccc(Br)cc1.Oc1ccc(Br)cc1
InChIInChI=1S/C9H9BrO.C8H8Br2O.C8H7BrO.C6H5BrO/c10-7-1-3-8(4-2-7)11-9-5-6-9;9-5-6-11-8-3-1-7(10)2-4-8;1-2-10-8-5-3-7(9)4-6-8;7-5-1-3-6(8)4-2-5/h1-4,9H,5-6H2;1-4H,5-6H2;2-6H,1H2;1-4,8H
InChIKeyUYWQWXVAWYQUTI-UHFFFAOYSA-N
XLogP11.34
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.09
LogP ≤ 511.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-bromo-4-cyclopropyloxybenzene
CID 50998694
4-[4-(4-prop-2-enylcyclohexyl)oxyphenyl]phenol
CID 177260768
1-bromo-4-(cyclobutylmethoxy)benzene;bromomethylcyclobutane;4-bromophenol
CID 161332440
4-(4-bromophenoxy)cyclohexan-1-amine
CID 16756742
1-bromo-4-cyclopentyloxybenzene
CID 22599958
4-cycloheptyloxyphenol
CID 67178425
1-bromo-4-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]benzene
CID 146502116
1-bromo-4-(3-propylcyclopentyl)oxybenzene
CID 141355711
4-bromophenol;8-(4-bromophenoxy)spiro[4.5]decane;spiro[4.5]decan-8-ol
CID 159043477
4-(4-hydroxyphenoxy)cyclohexan-1-one
CID 18359489
4-[5-(4-hydroxyphenoxy)pentoxy]phenol
CID 20548963
ethyl 4-(4-bromophenoxy)piperidine-1-carboxylate
CID 84608470

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(2-bromoethoxy)benzene;1-bromo-4-cyclopropyloxybenzene;1-bromo-4-ethenoxybenzene;4-bromophenol?
The IUPAC name of 1-bromo-4-(2-bromoethoxy)benzene;1-bromo-4-cyclopropyloxybenzene;1-bromo-4-ethenoxybenzene;4-bromophenol (CID 161232108) is 1-bromo-4-(2-bromoethoxy)benzene;1-bromo-4-cyclopropyloxybenzene;1-bromo-4-ethenoxybenzene;4-bromophenol.
What is the SMILES notation for 1-bromo-4-(2-bromoethoxy)benzene;1-bromo-4-cyclopropyloxybenzene;1-bromo-4-ethenoxybenzene;4-bromophenol?
The canonical SMILES for 1-bromo-4-(2-bromoethoxy)benzene;1-bromo-4-cyclopropyloxybenzene;1-bromo-4-ethenoxybenzene;4-bromophenol is BrCCOc1ccc(Br)cc1.Brc1ccc(OC2CC2)cc1.C=COc1ccc(Br)cc1.Oc1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-(2-bromoethoxy)benzene;1-bromo-4-cyclopropyloxybenzene;1-bromo-4-ethenoxybenzene;4-bromophenol?
The InChIKey is UYWQWXVAWYQUTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO.C8H8Br2O.C8H7BrO.C6H5BrO/c10-7-1-3-8(4-2-7)11-9-5-6-9;9-5-6-11-8-3-1-7(10)2-4-8;1-2-10-8-5-3-7(9)4-6-8;7-5-1-3-6(8)4-2-5/h1-4,9H,5-6H2;1-4H,5-6H2;2-6H,1H2;1-4,8H.
What are the key properties of 1-bromo-4-(2-bromoethoxy)benzene;1-bromo-4-cyclopropyloxybenzene;1-bromo-4-ethenoxybenzene;4-bromophenol?
1-bromo-4-(2-bromoethoxy)benzene;1-bromo-4-cyclopropyloxybenzene;1-bromo-4-ethenoxybenzene;4-bromophenol has a molecular weight of 865.09 g/mol, XLogP of 11.34, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(2-bromoethoxy)benzene;1-bromo-4-cyclopropyloxybenzene;1-bromo-4-ethenoxybenzene;4-bromophenol is sourced from PubChem (CID 161232108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).