1-[bromo-(4-ethoxyphenyl)methyl]-3-iodobenzene

C15H14BrIO — CID 63437226

IUPAC1-[bromo-(4-ethoxyphenyl)methyl]-3-iodobenzene
SMILESCCOc1ccc(C(Br)c2cccc(I)c2)cc1
InChIInChI=1S/C15H14BrIO/c1-2-18-14-8-6-11(7-9-14)15(16)12-4-3-5-13(17)10-12/h3-10,15H,2H2,1H3
InChIKeyUXHCQWSHUZFNQG-UHFFFAOYSA-N
MW417.08 g/mol
LogP5.17
Rot. Bonds4

About 1-[bromo-(4-ethoxyphenyl)methyl]-3-iodobenzene

1-[bromo-(4-ethoxyphenyl)methyl]-3-iodobenzene (PubChem CID 63437226) has the molecular formula C15H14BrIO and a molecular weight of 417.08 g/mol. Its IUPAC name is 1-[bromo-(4-ethoxyphenyl)methyl]-3-iodobenzene.

Molecular Properties

Compound Name1-[bromo-(4-ethoxyphenyl)methyl]-3-iodobenzene
PubChem CID63437226
Molecular FormulaC15H14BrIO
Molecular Weight417.08 g/mol
Exact Mass415.93
IUPAC Name1-[bromo-(4-ethoxyphenyl)methyl]-3-iodobenzene
SMILESCCOc1ccc(C(Br)c2cccc(I)c2)cc1
InChIInChI=1S/C15H14BrIO/c1-2-18-14-8-6-11(7-9-14)15(16)12-4-3-5-13(17)10-12/h3-10,15H,2H2,1H3
InChIKeyUXHCQWSHUZFNQG-UHFFFAOYSA-N
XLogP5.17
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.08
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-ethoxyphenyl)-(3-iodophenyl)methyl]ethanamine
CID 43489415
(3-ethoxyphenyl)-(3-iodophenyl)methanamine
CID 105022183
1-[bromo-(4-ethoxyphenyl)methyl]-3,5-dichlorobenzene
CID 55199898
4-[bromo-(4-ethoxyphenyl)methyl]-2-fluoro-1-methylbenzene
CID 63437544
4-[bromo-(4-iodophenyl)methyl]-1,2-diethoxybenzene
CID 63442066
4-[bromo-(4-ethoxyphenyl)methyl]-2-methoxy-1-methylbenzene
CID 63437396
1-[bromo-(4-ethoxyphenyl)methyl]-4-methylsulfanylbenzene
CID 79217159
(3-bromophenyl)-(4-ethoxyphenyl)methanol
CID 46205463
3-[bromo-(4-ethoxyphenyl)methyl]-1,2,4,5-tetramethylbenzene
CID 63442220
1-[bromo-(4-ethoxyphenyl)methyl]-3-chloro-5-methylbenzene
CID 81324561
4-bromo-1-[bromo-(4-ethoxyphenyl)methyl]-2-chlorobenzene
CID 63437055
2,5-dibromo-3-[bromo-(4-ethoxyphenyl)methyl]thiophene
CID 63442944

Frequently Asked Questions

What is the IUPAC name of 1-[bromo-(4-ethoxyphenyl)methyl]-3-iodobenzene?
The IUPAC name of 1-[bromo-(4-ethoxyphenyl)methyl]-3-iodobenzene (CID 63437226) is 1-[bromo-(4-ethoxyphenyl)methyl]-3-iodobenzene.
What is the SMILES notation for 1-[bromo-(4-ethoxyphenyl)methyl]-3-iodobenzene?
The canonical SMILES for 1-[bromo-(4-ethoxyphenyl)methyl]-3-iodobenzene is CCOc1ccc(C(Br)c2cccc(I)c2)cc1.
What is the InChIKey of 1-[bromo-(4-ethoxyphenyl)methyl]-3-iodobenzene?
The InChIKey is UXHCQWSHUZFNQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrIO/c1-2-18-14-8-6-11(7-9-14)15(16)12-4-3-5-13(17)10-12/h3-10,15H,2H2,1H3.
What are the key properties of 1-[bromo-(4-ethoxyphenyl)methyl]-3-iodobenzene?
1-[bromo-(4-ethoxyphenyl)methyl]-3-iodobenzene has a molecular weight of 417.08 g/mol, XLogP of 5.17, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bromo-(4-ethoxyphenyl)methyl]-3-iodobenzene is sourced from PubChem (CID 63437226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).