4-(4-bromobutoxy)benzaldehyde;4-hydroxybenzaldehyde

C18H19BrO4 — CID 162220767

IUPAC4-(4-bromobutoxy)benzaldehyde;4-hydroxybenzaldehyde
SMILESO=Cc1ccc(O)cc1.O=Cc1ccc(OCCCCBr)cc1
InChIInChI=1S/C11H13BrO2.C7H6O2/c12-7-1-2-8-14-11-5-3-10(9-13)4-6-11;8-5-6-1-3-7(9)4-2-6/h3-6,9H,1-2,7-8H2;1-5,9H
InChIKeyZUBYCOVXOZOICN-UHFFFAOYSA-N
MW379.25 g/mol
LogP4.26
Rot. Bonds7

About 4-(4-bromobutoxy)benzaldehyde;4-hydroxybenzaldehyde

4-(4-bromobutoxy)benzaldehyde;4-hydroxybenzaldehyde (PubChem CID 162220767) has the molecular formula C18H19BrO4 and a molecular weight of 379.25 g/mol. Its IUPAC name is 4-(4-bromobutoxy)benzaldehyde;4-hydroxybenzaldehyde.

Molecular Properties

Compound Name4-(4-bromobutoxy)benzaldehyde;4-hydroxybenzaldehyde
PubChem CID162220767
Molecular FormulaC18H19BrO4
Molecular Weight379.25 g/mol
Exact Mass378.05
IUPAC Name4-(4-bromobutoxy)benzaldehyde;4-hydroxybenzaldehyde
SMILESO=Cc1ccc(O)cc1.O=Cc1ccc(OCCCCBr)cc1
InChIInChI=1S/C11H13BrO2.C7H6O2/c12-7-1-2-8-14-11-5-3-10(9-13)4-6-11;8-5-6-1-3-7(9)4-2-6/h3-6,9H,1-2,7-8H2;1-5,9H
InChIKeyZUBYCOVXOZOICN-UHFFFAOYSA-N
XLogP4.26
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.25
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(10-bromodecoxy)benzaldehyde
CID 71345265
10-bromodecan-1-ol;4-hydroxybenzaldehyde;4-(10-hydroxydecoxy)benzaldehyde;tris(phosphanyl)phosphane
CID 157178006
4-[5-(4-formylphenoxy)pentoxy]benzaldehyde
CID 6421022
4-[12-(4-formylphenoxy)dodecoxy]benzaldehyde
CID 19038503
(4-ethoxyphenyl)methyl 4-bromobutanoate;(4-ethoxyphenyl)methyl 4-(4-formylphenoxy)butanoate;4-hydroxybenzaldehyde
CID 158921526
(4-hydroxyphenyl)methyl 4-(4-formylphenoxy)butanoate
CID 142024607
[4-(3-bromopropoxy)phenyl]-(4-hydroxyphenyl)methanone
CID 86044790
4-(16-hydroxyhexadecoxy)benzaldehyde
CID 22987553
4-[6-(4-bromophenoxy)hexoxy]benzaldehyde
CID 155015621
4-(6-hydroxyhexoxy)benzaldehyde
CID 15051082
4-[5-(4-hydroxyphenoxy)pentoxy]phenol
CID 20548963
3,5-bis(4-bromobutoxy)benzaldehyde
CID 121004759

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromobutoxy)benzaldehyde;4-hydroxybenzaldehyde?
The IUPAC name of 4-(4-bromobutoxy)benzaldehyde;4-hydroxybenzaldehyde (CID 162220767) is 4-(4-bromobutoxy)benzaldehyde;4-hydroxybenzaldehyde.
What is the SMILES notation for 4-(4-bromobutoxy)benzaldehyde;4-hydroxybenzaldehyde?
The canonical SMILES for 4-(4-bromobutoxy)benzaldehyde;4-hydroxybenzaldehyde is O=Cc1ccc(O)cc1.O=Cc1ccc(OCCCCBr)cc1.
What is the InChIKey of 4-(4-bromobutoxy)benzaldehyde;4-hydroxybenzaldehyde?
The InChIKey is ZUBYCOVXOZOICN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO2.C7H6O2/c12-7-1-2-8-14-11-5-3-10(9-13)4-6-11;8-5-6-1-3-7(9)4-2-6/h3-6,9H,1-2,7-8H2;1-5,9H.
What are the key properties of 4-(4-bromobutoxy)benzaldehyde;4-hydroxybenzaldehyde?
4-(4-bromobutoxy)benzaldehyde;4-hydroxybenzaldehyde has a molecular weight of 379.25 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromobutoxy)benzaldehyde;4-hydroxybenzaldehyde is sourced from PubChem (CID 162220767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).