3-[[5-[(2-bromo-3-phenylphenyl)methoxy]-4-chloro-2-formylphenoxy]methyl]benzonitrile

C28H19BrClNO3 — CID 138488047

IUPAC3-[[5-[(2-bromo-3-phenylphenyl)methoxy]-4-chloro-2-formylphenoxy]methyl]benzonitrile
SMILESN#Cc1cccc(COc2cc(OCc3cccc(-c4ccccc4)c3Br)c(Cl)cc2C=O)c1
InChIInChI=1S/C28H19BrClNO3/c29-28-22(10-5-11-24(28)21-8-2-1-3-9-21)18-34-27-14-26(23(16-32)13-25(27)30)33-17-20-7-4-6-19(12-20)15-31/h1-14,16H,17-18H2
InChIKeyKUBOISXZFWLUSD-UHFFFAOYSA-N
MW532.82 g/mol
LogP7.61
Rot. Bonds8

About 3-[[5-[(2-bromo-3-phenylphenyl)methoxy]-4-chloro-2-formylphenoxy]methyl]benzonitrile

3-[[5-[(2-bromo-3-phenylphenyl)methoxy]-4-chloro-2-formylphenoxy]methyl]benzonitrile (PubChem CID 138488047) has the molecular formula C28H19BrClNO3 and a molecular weight of 532.82 g/mol. Its IUPAC name is 3-[[5-[(2-bromo-3-phenylphenyl)methoxy]-4-chloro-2-formylphenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[5-[(2-bromo-3-phenylphenyl)methoxy]-4-chloro-2-formylphenoxy]methyl]benzonitrile
PubChem CID138488047
Molecular FormulaC28H19BrClNO3
Molecular Weight532.82 g/mol
Exact Mass531.02
IUPAC Name3-[[5-[(2-bromo-3-phenylphenyl)methoxy]-4-chloro-2-formylphenoxy]methyl]benzonitrile
SMILESN#Cc1cccc(COc2cc(OCc3cccc(-c4ccccc4)c3Br)c(Cl)cc2C=O)c1
InChIInChI=1S/C28H19BrClNO3/c29-28-22(10-5-11-24(28)21-8-2-1-3-9-21)18-34-27-14-26(23(16-32)13-25(27)30)33-17-20-7-4-6-19(12-20)15-31/h1-14,16H,17-18H2
InChIKeyKUBOISXZFWLUSD-UHFFFAOYSA-N
XLogP7.61
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.82
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

acetamide;3-[[2-(1-aminopropyl)-5-[(2-bromo-3-phenylphenyl)methoxy]-4-chlorophenoxy]methyl]benzonitrile
CID 138488039
5-[[4-chloro-5-[[2-chloro-3-[2-chloro-3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]phenyl]phenyl]methoxy]-2-formylphenoxy]methyl]pyridine-3-carbonitrile
CID 134307206
3-[[5-formyl-2-[2-(2-methyl-3-phenylphenyl)acetyl]-4-pyridinyl]oxymethyl]benzonitrile
CID 161048194
5-[[[4-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]phenyl]methylamino]methyl]pyridine-3-carbonitrile
CID 135361777
4-[(2-bromo-3-phenylphenyl)methoxy]-5-iodo-2-(pyridin-3-ylmethoxy)benzaldehyde
CID 175344127
3-[[4-chloro-2-formyl-5-[[2-methyl-3-[2-methyl-3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]methoxy]phenoxy]methyl]benzonitrile
CID 129019745
3-[(5-bromo-2-formylphenoxy)methyl]benzonitrile
CID 164566411
5-[[5-[[3-(1,3-benzothiazol-6-yl)-2-methylphenyl]methoxy]-4-chloro-2-formylphenoxy]methyl]pyridine-3-carbonitrile
CID 138687404
2-[[4-[(2-bromo-3-phenylphenyl)methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylimino]-3-hydroxypropanoic acid
CID 163413282
3-[(5-bromo-2-formyl-4-methylphenoxy)methyl]benzonitrile
CID 166973593
5-[[4-chloro-5-[(2,3-dimethylphenyl)methoxy]-2-formylphenoxy]methyl]pyridine-3-carbonitrile
CID 139537037
5-[[5-[[3-(1-benzofuran-6-yl)-2-methylphenyl]methoxy]-4-chloro-2-formylphenoxy]methyl]pyridine-3-carbonitrile
CID 138748879

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[(2-bromo-3-phenylphenyl)methoxy]-4-chloro-2-formylphenoxy]methyl]benzonitrile?
The IUPAC name of 3-[[5-[(2-bromo-3-phenylphenyl)methoxy]-4-chloro-2-formylphenoxy]methyl]benzonitrile (CID 138488047) is 3-[[5-[(2-bromo-3-phenylphenyl)methoxy]-4-chloro-2-formylphenoxy]methyl]benzonitrile.
What is the SMILES notation for 3-[[5-[(2-bromo-3-phenylphenyl)methoxy]-4-chloro-2-formylphenoxy]methyl]benzonitrile?
The canonical SMILES for 3-[[5-[(2-bromo-3-phenylphenyl)methoxy]-4-chloro-2-formylphenoxy]methyl]benzonitrile is N#Cc1cccc(COc2cc(OCc3cccc(-c4ccccc4)c3Br)c(Cl)cc2C=O)c1.
What is the InChIKey of 3-[[5-[(2-bromo-3-phenylphenyl)methoxy]-4-chloro-2-formylphenoxy]methyl]benzonitrile?
The InChIKey is KUBOISXZFWLUSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19BrClNO3/c29-28-22(10-5-11-24(28)21-8-2-1-3-9-21)18-34-27-14-26(23(16-32)13-25(27)30)33-17-20-7-4-6-19(12-20)15-31/h1-14,16H,17-18H2.
What are the key properties of 3-[[5-[(2-bromo-3-phenylphenyl)methoxy]-4-chloro-2-formylphenoxy]methyl]benzonitrile?
3-[[5-[(2-bromo-3-phenylphenyl)methoxy]-4-chloro-2-formylphenoxy]methyl]benzonitrile has a molecular weight of 532.82 g/mol, XLogP of 7.61, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[(2-bromo-3-phenylphenyl)methoxy]-4-chloro-2-formylphenoxy]methyl]benzonitrile is sourced from PubChem (CID 138488047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).