4-[4-bromo-2-(1-phenylethenyl)phenoxy]butanal

C18H17BrO2 — CID 143141717

IUPAC4-[4-bromo-2-(1-phenylethenyl)phenoxy]butanal
SMILESC=C(c1ccccc1)c1cc(Br)ccc1OCCCC=O
InChIInChI=1S/C18H17BrO2/c1-14(15-7-3-2-4-8-15)17-13-16(19)9-10-18(17)21-12-6-5-11-20/h2-4,7-11,13H,1,5-6,12H2
InChIKeyIFKLDOBKVXIAQA-UHFFFAOYSA-N
MW345.24 g/mol
LogP4.87
Rot. Bonds7

About 4-[4-bromo-2-(1-phenylethenyl)phenoxy]butanal

4-[4-bromo-2-(1-phenylethenyl)phenoxy]butanal (PubChem CID 143141717) has the molecular formula C18H17BrO2 and a molecular weight of 345.24 g/mol. Its IUPAC name is 4-[4-bromo-2-(1-phenylethenyl)phenoxy]butanal.

Molecular Properties

Compound Name4-[4-bromo-2-(1-phenylethenyl)phenoxy]butanal
PubChem CID143141717
Molecular FormulaC18H17BrO2
Molecular Weight345.24 g/mol
Exact Mass344.04
IUPAC Name4-[4-bromo-2-(1-phenylethenyl)phenoxy]butanal
SMILESC=C(c1ccccc1)c1cc(Br)ccc1OCCCC=O
InChIInChI=1S/C18H17BrO2/c1-14(15-7-3-2-4-8-15)17-13-16(19)9-10-18(17)21-12-6-5-11-20/h2-4,7-11,13H,1,5-6,12H2
InChIKeyIFKLDOBKVXIAQA-UHFFFAOYSA-N
XLogP4.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-(2-phenylethoxy)benzoic acid
CID 16641240
N'-benzoyl-5-bromo-2-(2-methoxyethoxy)benzohydrazide
CID 17357395
3-phenylpropyl 5-bromo-2-ethoxybenzoate
CID 23012843
5-bromo-2-nonoxybenzoic acid
CID 43129492
5-bromo-2-(2-ethoxyethoxy)benzoic acid
CID 43387801
5-bromo-N-[2-[[5-bromo-2-(2-phenylethoxy)benzoyl]amino]ethyl]-2-(2-phenylethoxy)benzamide
CID 17046885
N-(3-benzamidophenyl)-5-bromo-2-(2-phenylethoxy)benzamide
CID 17234918
N-(3-benzamidophenyl)-5-bromo-2-ethoxybenzamide
CID 17234910
2-[2-(2-benzoyl-4-bromophenoxy)ethyl-methylamino]acetic acid
CID 86079237
5-bromo-2-[3-(dimethylamino)-3-oxopropoxy]benzoic acid
CID 54879103
[3-(2-phenylethoxycarbonyl)phenyl] 5-bromo-2-ethoxybenzoate
CID 17162315
N-[4-[[(5-bromo-2-butoxybenzoyl)amino]carbamoyl]phenyl]benzamide
CID 17350275

Frequently Asked Questions

What is the IUPAC name of 4-[4-bromo-2-(1-phenylethenyl)phenoxy]butanal?
The IUPAC name of 4-[4-bromo-2-(1-phenylethenyl)phenoxy]butanal (CID 143141717) is 4-[4-bromo-2-(1-phenylethenyl)phenoxy]butanal.
What is the SMILES notation for 4-[4-bromo-2-(1-phenylethenyl)phenoxy]butanal?
The canonical SMILES for 4-[4-bromo-2-(1-phenylethenyl)phenoxy]butanal is C=C(c1ccccc1)c1cc(Br)ccc1OCCCC=O.
What is the InChIKey of 4-[4-bromo-2-(1-phenylethenyl)phenoxy]butanal?
The InChIKey is IFKLDOBKVXIAQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrO2/c1-14(15-7-3-2-4-8-15)17-13-16(19)9-10-18(17)21-12-6-5-11-20/h2-4,7-11,13H,1,5-6,12H2.
What are the key properties of 4-[4-bromo-2-(1-phenylethenyl)phenoxy]butanal?
4-[4-bromo-2-(1-phenylethenyl)phenoxy]butanal has a molecular weight of 345.24 g/mol, XLogP of 4.87, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-bromo-2-(1-phenylethenyl)phenoxy]butanal is sourced from PubChem (CID 143141717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).