1-bromo-3-chloro-2-iodo-4-phenylmethoxybenzene

C13H9BrClIO — CID 146035383

IUPAC1-bromo-3-chloro-2-iodo-4-phenylmethoxybenzene
SMILESClc1c(OCc2ccccc2)ccc(Br)c1I
InChIInChI=1S/C13H9BrClIO/c14-10-6-7-11(12(15)13(10)16)17-8-9-4-2-1-3-5-9/h1-7H,8H2
InChIKeyCYTWYLFOQIFKKH-UHFFFAOYSA-N
MW423.48 g/mol
LogP5.29
Rot. Bonds3

About 1-bromo-3-chloro-2-iodo-4-phenylmethoxybenzene

1-bromo-3-chloro-2-iodo-4-phenylmethoxybenzene (PubChem CID 146035383) has the molecular formula C13H9BrClIO and a molecular weight of 423.48 g/mol. Its IUPAC name is 1-bromo-3-chloro-2-iodo-4-phenylmethoxybenzene.

Molecular Properties

Compound Name1-bromo-3-chloro-2-iodo-4-phenylmethoxybenzene
PubChem CID146035383
Molecular FormulaC13H9BrClIO
Molecular Weight423.48 g/mol
Exact Mass421.86
IUPAC Name1-bromo-3-chloro-2-iodo-4-phenylmethoxybenzene
SMILESClc1c(OCc2ccccc2)ccc(Br)c1I
InChIInChI=1S/C13H9BrClIO/c14-10-6-7-11(12(15)13(10)16)17-8-9-4-2-1-3-5-9/h1-7H,8H2
InChIKeyCYTWYLFOQIFKKH-UHFFFAOYSA-N
XLogP5.29
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.48
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(6-bromo-2-chloro-3-phenylmethoxyphenyl)methanol
CID 146035386
1-bromo-3-iodo-2-methyl-4-phenylmethoxybenzene
CID 134498356
6-bromo-2-chloro-3-phenylmethoxybenzoic acid
CID 146035320
1-bromo-4-iodo-2-phenylmethoxybenzene
CID 11516618
1-(2-bromo-3-iodo-4-phenylmethoxyphenyl)ethanone
CID 91863476
3-bromo-6-iodo-2-phenylmethoxypyridine
CID 90076323
2,3-dichloro-4-phenylmethoxybenzenesulfonamide
CID 43164582
2-(2-bromophenyl)-4-chloro-1-phenylmethoxybenzene
CID 69309413
4-chloro-3-iodo-5-phenylmethoxypyridine
CID 23642584
3-iodo-2,4-bis(phenylmethoxy)pyridine
CID 166168867
6-acetyl-2-chloro-3-phenylmethoxybenzonitrile
CID 91863645
2-bromo-6-phenylmethoxyphenol
CID 67346586

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-chloro-2-iodo-4-phenylmethoxybenzene?
The IUPAC name of 1-bromo-3-chloro-2-iodo-4-phenylmethoxybenzene (CID 146035383) is 1-bromo-3-chloro-2-iodo-4-phenylmethoxybenzene.
What is the SMILES notation for 1-bromo-3-chloro-2-iodo-4-phenylmethoxybenzene?
The canonical SMILES for 1-bromo-3-chloro-2-iodo-4-phenylmethoxybenzene is Clc1c(OCc2ccccc2)ccc(Br)c1I.
What is the InChIKey of 1-bromo-3-chloro-2-iodo-4-phenylmethoxybenzene?
The InChIKey is CYTWYLFOQIFKKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrClIO/c14-10-6-7-11(12(15)13(10)16)17-8-9-4-2-1-3-5-9/h1-7H,8H2.
What are the key properties of 1-bromo-3-chloro-2-iodo-4-phenylmethoxybenzene?
1-bromo-3-chloro-2-iodo-4-phenylmethoxybenzene has a molecular weight of 423.48 g/mol, XLogP of 5.29, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-chloro-2-iodo-4-phenylmethoxybenzene is sourced from PubChem (CID 146035383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).